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 2024.09.19 13:20:34 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 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 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 2 2.77 8 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80 26 2.81 5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.911 0.163 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.81 32 2.81 7 0.661 0.413 0.001- 5 2.77 3 2.77 1 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 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 30 2.80 32 2.80 28 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 14 2.77 9 2.77 3 2.77 4 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 6 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 12 2.77 15 2.77 13 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 20 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 19 2.77 25 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 31 2.77 17 2.77 30 2.77 37 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.246 0.080- 31 2.77 39 2.77 27 2.77 24 2.77 35 2.77 33 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.996 0.080- 39 2.77 21 2.77 46 2.77 45 2.77 24 2.77 19 2.77 32 2.77 22 2.77 26 2.78 4 2.80 8 2.80 2 2.80 24 0.995 0.246 0.080- 46 2.76 44 2.77 20 2.77 35 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77 29 2.77 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 22 2.77 20 2.77 31 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.77 31 2.78 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77 28 2.78 9 2.80 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 37 2.77 27 2.77 42 2.77 34 2.77 39 2.78 49 2.78 51 2.78 50 2.80 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.80 35 0.079 0.329 0.158- 51 2.76 24 2.77 22 2.77 34 2.77 33 2.77 39 2.77 36 2.77 46 2.78 20 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.158- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 55 2.77 38 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.578 0.079 0.158- 30 2.76 48 2.76 42 2.77 40 2.77 31 2.77 33 2.77 21 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78 37 2.78 56 2.79 61 2.79 64 2.80 39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.578 0.578 0.158- 42 2.77 25 2.77 43 2.77 44 2.77 36 2.77 18 2.77 19 2.78 38 2.78 45 2.78 62 2.79 64 2.79 60 2.82 42 0.579 0.329 0.158- 48 2.76 29 2.76 44 2.76 41 2.77 37 2.77 31 2.77 43 2.77 25 2.77 33 2.77 49 2.78 60 2.82 52 2.83 43 0.329 0.578 0.158- 25 2.76 27 2.77 41 2.77 33 2.77 53 2.77 26 2.77 42 2.77 47 2.77 45 2.77 34 2.78 49 2.80 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.77 24 2.77 41 2.77 36 2.77 48 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.80 61 2.80 62 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 47 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 26 2.77 32 2.77 28 2.77 34 2.77 45 2.77 40 2.77 46 2.77 43 2.77 48 2.78 63 2.79 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77 29 2.77 47 2.78 59 2.79 54 2.80 52 2.82 49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.78 33 2.78 62 2.80 51 2.80 43 2.80 53 2.80 50 0.412 0.160 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.78 55 2.79 34 2.80 53 2.80 49 2.80 52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.235- 68 2.68 47 2.76 63 2.76 43 2.77 54 2.77 62 2.78 34 2.78 51 2.80 55 2.80 49 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 56 2.75 64 2.75 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.80 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.662 0.411 0.238- 58 2.76 49 2.76 52 2.76 59 2.76 64 2.77 62 2.78 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.75 63 2.76 50 2.77 64 2.77 56 2.77 57 2.77 38 2.79 45 2.80 39 2.80 62 0.413 0.663 0.237- 66 2.27 64 2.75 61 2.75 63 2.77 53 2.78 60 2.78 41 2.79 49 2.80 45 2.80 43 2.80 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.76 59 2.77 62 2.77 54 2.78 47 2.79 45 2.80 46 2.80 64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.560 0.373 0.325- 69 1.41 71 1.48 66 1.99 66 0.451 0.574 0.309- 69 0.99 65 1.99 62 2.27 67 0.253 0.495 0.326- 70 0.98 68 1.54 68 0.114 0.634 0.324- 70 0.97 67 1.54 53 2.68 69 0.434 0.502 0.322- 66 0.99 65 1.41 70 0.157 0.537 0.315- 68 0.97 67 0.98 71 0.591 0.360 0.375- 65 1.48 72 0.331 0.480 0.396- 73 0.456 0.492 0.389- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660993470 0.663078690 0.000939110 0.411099620 0.912964690 0.000780220 0.411151220 0.663031390 0.001041720 0.161090320 0.913065260 0.000938720 0.911181930 0.412872170 0.001028960 0.911159560 0.162954470 0.001014570 0.661127230 0.413013210 0.000925870 0.160989310 0.163079760 0.000925810 0.911110040 0.913037650 0.001114250 0.910984430 0.663022270 0.000988800 0.661019370 0.912976350 0.000957130 0.161126180 0.662985170 0.001036070 0.661167320 0.162890840 0.000980590 0.411146180 0.412966670 0.001062220 0.411095780 0.162963340 0.001029810 0.161108080 0.412926400 0.001000310 0.744488790 0.746033550 0.079995960 0.744556520 0.496083480 0.080008740 0.494472280 0.746250340 0.080103300 0.994845380 0.496056160 0.080110810 0.494437650 0.996074710 0.080014720 0.244597850 0.246425730 0.080180660 0.244627240 0.996278700 0.079832590 0.994992550 0.246445710 0.080253710 0.494211590 0.496314810 0.080123890 0.244593560 0.745890280 0.080149430 0.244461500 0.496087640 0.080173770 0.994847230 0.745650790 0.080110870 0.744613770 0.246143170 0.080035690 0.744462980 0.996140160 0.080109120 0.494090210 0.246282080 0.080133910 0.994937730 0.995539530 0.080249590 0.328381620 0.329103820 0.157966580 0.077982290 0.578949170 0.157445690 0.078604970 0.328973690 0.158070870 0.827836510 0.578565250 0.157513400 0.578404990 0.079270330 0.157827890 0.578132400 0.828824330 0.157641670 0.328259120 0.078722970 0.157602830 0.827885680 0.829428290 0.157512800 0.578373290 0.578222600 0.157903160 0.578730560 0.328592920 0.157759240 0.328775180 0.578494190 0.157785460 0.827983680 0.328849990 0.157808690 0.327995760 0.829138390 0.157559750 0.077821680 0.079051880 0.157587320 0.078380060 0.828598580 0.157936230 0.827763190 0.079255560 0.157861650 0.414188080 0.409423610 0.236379670 0.412242640 0.160449790 0.236564460 0.160622090 0.411186440 0.236156260 0.662052450 0.161644380 0.237837540 0.161893050 0.662848150 0.235474120 0.910863710 0.912335510 0.236735570 0.909173480 0.662798320 0.235589980 0.661359700 0.911862930 0.236574340 0.161940310 0.160570910 0.236593900 0.910884560 0.411381950 0.236644250 0.911822530 0.161375650 0.236634610 0.662402680 0.410664060 0.237779100 0.411993580 0.911114180 0.236635880 0.412680670 0.662541360 0.236729390 0.162177430 0.911977790 0.236651260 0.661522400 0.661216240 0.236703580 0.559617130 0.372916140 0.324614700 0.450912200 0.574119330 0.309030960 0.253419510 0.495025380 0.325643880 0.113604260 0.633730340 0.324007290 0.433822640 0.501610160 0.322438290 0.157126490 0.536558510 0.314654860 0.590754170 0.359783200 0.374548630 0.331466030 0.479524410 0.395523150 0.455524560 0.492093560 0.388501540 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66099347 0.66307869 0.00093911 0.41109962 0.91296469 0.00078022 0.41115122 0.66303139 0.00104172 0.16109032 0.91306526 0.00093872 0.91118193 0.41287217 0.00102896 0.91115956 0.16295447 0.00101457 0.66112723 0.41301321 0.00092587 0.16098931 0.16307976 0.00092581 0.91111004 0.91303765 0.00111425 0.91098443 0.66302227 0.00098880 0.66101937 0.91297635 0.00095713 0.16112618 0.66298517 0.00103607 0.66116732 0.16289084 0.00098059 0.41114618 0.41296667 0.00106222 0.41109578 0.16296334 0.00102981 0.16110808 0.41292640 0.00100031 0.74448879 0.74603355 0.07999596 0.74455652 0.49608348 0.08000874 0.49447228 0.74625034 0.08010330 0.99484538 0.49605616 0.08011081 0.49443765 0.99607471 0.08001472 0.24459785 0.24642573 0.08018066 0.24462724 0.99627870 0.07983259 0.99499255 0.24644571 0.08025371 0.49421159 0.49631481 0.08012389 0.24459356 0.74589028 0.08014943 0.24446150 0.49608764 0.08017377 0.99484723 0.74565079 0.08011087 0.74461377 0.24614317 0.08003569 0.74446298 0.99614016 0.08010912 0.49409021 0.24628208 0.08013391 0.99493773 0.99553953 0.08024959 0.32838162 0.32910382 0.15796658 0.07798229 0.57894917 0.15744569 0.07860497 0.32897369 0.15807087 0.82783651 0.57856525 0.15751340 0.57840499 0.07927033 0.15782789 0.57813240 0.82882433 0.15764167 0.32825912 0.07872297 0.15760283 0.82788568 0.82942829 0.15751280 0.57837329 0.57822260 0.15790316 0.57873056 0.32859292 0.15775924 0.32877518 0.57849419 0.15778546 0.82798368 0.32884999 0.15780869 0.32799576 0.82913839 0.15755975 0.07782168 0.07905188 0.15758732 0.07838006 0.82859858 0.15793623 0.82776319 0.07925556 0.15786165 0.41418808 0.40942361 0.23637967 0.41224264 0.16044979 0.23656446 0.16062209 0.41118644 0.23615626 0.66205245 0.16164438 0.23783754 0.16189305 0.66284815 0.23547412 0.91086371 0.91233551 0.23673557 0.90917348 0.66279832 0.23558998 0.66135970 0.91186293 0.23657434 0.16194031 0.16057091 0.23659390 0.91088456 0.41138195 0.23664425 0.91182253 0.16137565 0.23663461 0.66240268 0.41066406 0.23777910 0.41199358 0.91111418 0.23663588 0.41268067 0.66254136 0.23672939 0.16217743 0.91197779 0.23665126 0.66152240 0.66121624 0.23670358 0.55961713 0.37291614 0.32461470 0.45091220 0.57411933 0.30903096 0.25341951 0.49502538 0.32564388 0.11360426 0.63373034 0.32400729 0.43382264 0.50161016 0.32243829 0.15712649 0.53655851 0.31465486 0.59075417 0.35978320 0.37454863 0.33146603 0.47952441 0.39552315 0.45552456 0.49209356 0.38850154 position of ions in cartesian coordinates (Angst): 11.00411096 6.36657420 0.02728341 9.61879342 8.76586374 0.02266727 8.23387294 6.36612005 0.03026448 6.84752304 8.76682937 0.02727208 12.39091803 3.96420719 0.02989377 11.00526393 1.56461328 0.02947571 9.61936865 3.96556139 0.02689876 2.68889661 1.56581626 0.02689701 15.16276294 8.76656427 0.03237165 13.77542275 6.36603249 0.02872702 12.38969311 8.76597569 0.02780693 5.46161434 6.36567627 0.03010033 8.23327246 1.56400234 0.02848850 6.84759598 3.96511453 0.03086005 5.46115643 1.56469845 0.02991846 4.07522556 3.96472788 0.02906142 12.38967120 7.16306832 2.32407557 11.00483659 4.76316361 2.32444686 9.61896515 7.16514983 2.32719406 13.77961248 4.76290130 2.32741224 11.00346993 9.56384763 2.32462060 4.07788021 2.36606563 2.32944155 8.23497793 9.56580624 2.31932928 12.39754128 2.36625747 2.33156383 8.23056998 4.76538473 2.32779225 6.84658902 7.16169270 2.32853425 5.46035663 4.76320355 2.32924138 15.16324815 7.15939323 2.32741399 9.61993990 2.36335262 2.32522983 13.77583835 9.56447605 2.32736314 6.84318051 2.36468637 2.32808335 16.54949706 9.55870907 2.33144414 5.46510420 3.15990232 4.58931014 4.07395712 5.55880155 4.57417703 2.69513432 3.15865287 4.59234001 12.38538694 5.55511533 4.57614416 6.85214881 0.76111696 4.58528086 11.00424118 7.95798701 4.57987072 4.07577253 0.75586147 4.57874232 13.77657862 7.96378595 4.57612673 9.61771394 5.55182536 4.58746763 8.23786549 3.15499690 4.58328641 6.85195042 5.55443305 4.58404816 11.00273474 3.15746516 4.58472305 8.23274247 7.96100247 4.57749074 1.30102120 0.75901951 4.57829172 5.46228598 7.95581946 4.58842840 9.61667613 0.76097515 4.58626167 6.86168045 3.93109571 6.86739952 5.45993782 1.54056451 6.87276811 4.06019206 3.94802159 6.86090892 8.23617612 1.55203440 6.90975416 5.46935698 6.36436067 6.84109111 15.15613963 8.75982264 6.87773927 13.75410347 6.36388222 6.84445712 12.38729412 8.75528515 6.87305515 2.68553256 1.54172744 6.87362342 12.37936016 3.94989878 6.87508621 11.00386210 1.54945418 6.87480614 9.62048704 3.94300594 6.90805634 9.61844646 8.74809600 6.87484304 8.24811334 6.36141501 6.87755973 6.85354739 8.75638798 6.87528986 10.99965076 6.34869182 6.87680989 8.27166034 3.58056791 9.43083995 8.18181942 5.51242767 8.97809472 5.55378460 4.75300422 9.46074011 4.77257094 6.08478495 9.41319322 7.59039829 4.81622823 9.36760999 4.71643040 5.15178609 9.14148257 8.54407178 3.45447151 10.88154105 6.33314965 4.60417110 11.49090144 7.77825050 4.72485425 11.28690673 -------------------------------------------------------------------------------------------------------- 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 4620 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227926E+04 (-0.2538311E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.758126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310467 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404815.56362120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79126960 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00064122 eigenvalues EBANDS = 2480.67114903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.92553823 eV energy without entropy = 4227.92489701 energy(sigma->0) = 4227.92532449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4330275E+04 (-0.3928252E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.758126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310467 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404815.56362120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79126960 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00261590 eigenvalues EBANDS = -1849.60567523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.34931134 eV energy without entropy = -102.35192725 energy(sigma->0) = -102.35018331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3227099E+03 (-0.3021151E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.758126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310467 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404815.56362120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79126960 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00255310 eigenvalues EBANDS = -2172.31556231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.05926122 eV energy without entropy = -425.06181433 energy(sigma->0) = -425.06011226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8620638E+01 (-0.8494637E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.758126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310467 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404815.56362120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79126960 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01260532 eigenvalues EBANDS = -2180.94625300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.67989970 eV energy without entropy = -433.69250502 energy(sigma->0) = -433.68410147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.3012292E+00 (-0.3002754E+00) number of electron 674.0000009 magnetization 69.8717349 augmentation part 188.3165883 magnetization 53.6414273 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14447.758126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98653E+01 rms(broyden)= 0.98650E+01 rms(prec ) = 0.99413E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66310467 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404815.56362120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79126960 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01250276 eigenvalues EBANDS = -2181.24737962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.98112887 eV energy without entropy = -433.99363163 energy(sigma->0) = -433.98529646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9682 total energy-change (2. order) : 0.4727570E+02 (-0.1089443E+02) number of electron 674.0000010 magnetization 67.2994060 augmentation part 199.5194044 magnetization 50.0794159 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.775164 electrons x Angstroem Tr[quadrupol] -14434.581833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017579 eV added-field ion interaction 1.831774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72885E+01 rms(broyden)= 0.72878E+01 rms(prec ) = 0.78378E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46648768 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -403982.19882608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07057755 PAW double counting = 51987.15333405 -50278.96310016 entropy T*S EENTRO = 0.00860838 eigenvalues EBANDS = -2883.75358299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.70543036 eV energy without entropy = -386.71403874 energy(sigma->0) = -386.70829982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.4045480E+03 (-0.4244540E+02) number of electron 674.0000009 magnetization 65.8889543 augmentation part 181.6720944 magnetization 47.9504335 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.488102 electrons x Angstroem Tr[quadrupol] -14454.303859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.231527 eV added-field ion interaction -112.122583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15635E+02 rms(broyden)= 0.15635E+02 rms(prec ) = 0.20603E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5661 1.0095 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1240.29818257 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404803.93935887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.25812286 PAW double counting = 55657.68704834 -53980.41627601 entropy T*S EENTRO = -0.01411449 eigenvalues EBANDS = -2310.63809557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.25341998 eV energy without entropy = -791.23930549 energy(sigma->0) = -791.24871515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9930 total energy-change (2. order) : 0.3051386E+03 (-0.9061648E+01) number of electron 674.0000010 magnetization 62.8783351 augmentation part 195.2796395 magnetization 50.9448473 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.146914 electrons x Angstroem Tr[quadrupol] -14451.863870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038483 eV added-field ion interaction 30.086033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87772E+01 rms(broyden)= 0.87768E+01 rms(prec ) = 0.98558E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6136 1.3562 0.3301 0.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.69984252 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404609.15953740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.84355877 PAW double counting = 57508.86221696 -55853.95101968 entropy T*S EENTRO = -0.00093407 eigenvalues EBANDS = -2320.91997418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -486.11477587 eV energy without entropy = -486.11384180 energy(sigma->0) = -486.11446452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) : 0.5085555E+02 (-0.7173414E+01) number of electron 674.0000010 magnetization 60.4171629 augmentation part 199.3615469 magnetization 50.1496970 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.201675 electrons x Angstroem Tr[quadrupol] -14430.713989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042246 eV added-field ion interaction -38.693264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64688E+01 rms(broyden)= 0.64686E+01 rms(prec ) = 0.90257E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6982 1.6936 0.6486 0.3332 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.91678249 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -403954.46395366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.93916023 PAW double counting = 60363.43804480 -58739.78324737 entropy T*S EENTRO = 0.00249181 eigenvalues EBANDS = -2829.81957866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25922917 eV energy without entropy = -435.26172098 energy(sigma->0) = -435.26005977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) : 0.6633666E+02 (-0.3157153E+01) number of electron 674.0000010 magnetization 58.2680303 augmentation part 200.3300770 magnetization 40.1793502 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.858990 electrons x Angstroem Tr[quadrupol] -14458.744893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021587 eV added-field ion interaction -27.659011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25522E+01 rms(broyden)= 0.25517E+01 rms(prec ) = 0.27443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 2.0094 0.5252 0.5252 0.3530 0.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.97169490 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404575.17775654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99785039 PAW double counting = 60762.77081158 -59136.01343717 entropy T*S EENTRO = -0.01193251 eigenvalues EBANDS = -2160.97086750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.92256565 eV energy without entropy = -368.91063314 energy(sigma->0) = -368.91858815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10043 total energy-change (2. order) :-0.2763004E+01 (-0.1327461E+01) number of electron 674.0000010 magnetization 56.9976684 augmentation part 201.2176395 magnetization 41.5016130 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.355966 electrons x Angstroem Tr[quadrupol] -14451.526409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003707 eV added-field ion interaction -14.648107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20922E+01 rms(broyden)= 0.20919E+01 rms(prec ) = 0.21668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6727 2.0819 0.5509 0.5509 0.1169 0.3677 0.3677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.00047882 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404410.36742502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.73565172 PAW double counting = 61680.51153223 -60062.38281209 entropy T*S EENTRO = -0.01314267 eigenvalues EBANDS = -2329.68092368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.68556949 eV energy without entropy = -371.67242681 energy(sigma->0) = -371.68118860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) : 0.1330411E+00 (-0.3567773E+00) number of electron 674.0000010 magnetization 55.1944701 augmentation part 201.1294187 magnetization 38.1775943 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.147717 electrons x Angstroem Tr[quadrupol] -14452.182243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000638 eV added-field ion interaction 6.519355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14742E+01 rms(broyden)= 0.14741E+01 rms(prec ) = 0.17184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6870 2.1125 0.6953 0.6953 0.5697 0.1169 0.3099 0.3099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.17100919 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404414.91841584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.69742093 PAW double counting = 61836.53351107 -60218.46197874 entropy T*S EENTRO = -0.00036430 eigenvalues EBANDS = -2346.08478196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.55252843 eV energy without entropy = -371.55216413 energy(sigma->0) = -371.55240700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) :-0.3019836E+01 (-0.1772049E+00) number of electron 674.0000010 magnetization 53.2131899 augmentation part 200.9023495 magnetization 37.5395705 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.223198 electrons x Angstroem Tr[quadrupol] -14449.228773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001457 eV added-field ion interaction 8.518720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14289E+01 rms(broyden)= 0.14288E+01 rms(prec ) = 0.15279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6883 2.0482 0.9140 0.9140 0.1169 0.4848 0.4549 0.3159 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.16955470 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404375.81816072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81694178 PAW double counting = 61924.43060684 -60305.89550300 entropy T*S EENTRO = -0.00559642 eigenvalues EBANDS = -2388.78127891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.57236453 eV energy without entropy = -374.56676811 energy(sigma->0) = -374.57049905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) :-0.3744634E+01 (-0.1619667E+00) number of electron 674.0000010 magnetization 51.2883481 augmentation part 200.7244601 magnetization 34.9023738 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.203654 electrons x Angstroem Tr[quadrupol] -14446.467230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001213 eV added-field ion interaction 5.342294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11744E+01 rms(broyden)= 0.11743E+01 rms(prec ) = 0.13447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6794 1.7214 1.2068 1.2068 0.5366 0.5366 0.1169 0.2890 0.2890 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.99337337 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404339.23009857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.19378855 PAW double counting = 61900.72924795 -60280.59061848 entropy T*S EENTRO = 0.00009573 eigenvalues EBANDS = -2424.92385872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31699898 eV energy without entropy = -378.31709471 energy(sigma->0) = -378.31703089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.5021029E+01 (-0.1649729E+00) number of electron 674.0000010 magnetization 49.2954418 augmentation part 200.4635498 magnetization 33.5974305 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.185385 electrons x Angstroem Tr[quadrupol] -14446.260935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001005 eV added-field ion interaction 3.203691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10934E+01 rms(broyden)= 0.10934E+01 rms(prec ) = 0.12474E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.7179 1.7179 0.9882 0.5226 0.5226 0.5042 0.1169 0.3232 0.3232 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.85497810 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404352.04059794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34952562 PAW double counting = 61761.44878343 -60138.67288758 entropy T*S EENTRO = 0.00638024 eigenvalues EBANDS = -2414.79528142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33802835 eV energy without entropy = -383.34440859 energy(sigma->0) = -383.34015510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.3117075E+01 (-0.1232433E+00) number of electron 674.0000010 magnetization 47.1705769 augmentation part 200.2993506 magnetization 32.1014573 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.330600 electrons x Angstroem Tr[quadrupol] -14446.300057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003198 eV added-field ion interaction 3.740403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89493E+00 rms(broyden)= 0.89490E+00 rms(prec ) = 0.95251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 1.8190 1.8190 0.9051 0.8394 0.5723 0.5723 0.1169 0.3219 0.3219 0.2639 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38949829 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404362.50402535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.35661086 PAW double counting = 61753.20183841 -60129.94496967 entropy T*S EENTRO = -0.00161311 eigenvalues EBANDS = -2406.46351433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.45510370 eV energy without entropy = -386.45349058 energy(sigma->0) = -386.45456599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.3255018E+01 (-0.6181750E-01) number of electron 674.0000010 magnetization 45.0091489 augmentation part 200.3003497 magnetization 30.3674990 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.476693 electrons x Angstroem Tr[quadrupol] -14445.613742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006648 eV added-field ion interaction 3.971020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62868E+00 rms(broyden)= 0.62865E+00 rms(prec ) = 0.64255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7209 1.9594 1.9594 0.9134 0.9134 0.5987 0.5987 0.5051 0.1169 0.3165 0.3165 0.2534 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61666493 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404353.14751065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.63274538 PAW double counting = 61794.09888827 -60171.46865127 entropy T*S EENTRO = -0.00843632 eigenvalues EBANDS = -2415.94489310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.71012156 eV energy without entropy = -389.70168524 energy(sigma->0) = -389.70730945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10913 total energy-change (2. order) :-0.3650864E+01 (-0.5859078E-01) number of electron 674.0000010 magnetization 42.4276685 augmentation part 200.3326804 magnetization 28.5660743 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.487767 electrons x Angstroem Tr[quadrupol] -14445.320098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006960 eV added-field ion interaction 18.616473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64759E+00 rms(broyden)= 0.64759E+00 rms(prec ) = 0.67838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.1005 2.1005 0.9620 0.9620 0.5973 0.5973 0.5913 0.1169 0.4030 0.3110 0.3110 0.2319 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.26180533 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404335.65011256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.88881487 PAW double counting = 61769.48871299 -60146.97533914 entropy T*S EENTRO = -0.01356762 eigenvalues EBANDS = -2448.87237069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.36098562 eV energy without entropy = -393.34741800 energy(sigma->0) = -393.35646308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11418 total energy-change (2. order) :-0.2877948E+01 (-0.6843620E-01) number of electron 674.0000010 magnetization 37.9401085 augmentation part 200.3461334 magnetization 25.0758975 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.484597 electrons x Angstroem Tr[quadrupol] -14445.116648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006870 eV added-field ion interaction 22.833064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63784E+00 rms(broyden)= 0.63784E+00 rms(prec ) = 0.68186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7984 2.4630 2.4630 1.2322 1.2322 0.5836 0.5836 0.5959 0.5959 0.1169 0.3171 0.3171 0.2534 0.2239 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.47848655 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404326.49602823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.99481399 PAW double counting = 61709.18033309 -60086.35407199 entropy T*S EENTRO = -0.01857710 eigenvalues EBANDS = -2463.53496146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.23893395 eV energy without entropy = -396.22035685 energy(sigma->0) = -396.23274158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12452 total energy-change (2. order) :-0.4179346E+01 (-0.1654974E+00) number of electron 674.0000010 magnetization 32.9182954 augmentation part 200.3007289 magnetization 21.6654684 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.497291 electrons x Angstroem Tr[quadrupol] -14445.136696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007235 eV added-field ion interaction 21.947426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57265E+00 rms(broyden)= 0.57264E+00 rms(prec ) = 0.59760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8495 3.6427 2.1878 1.3748 1.3748 0.5953 0.5953 0.5979 0.5979 0.1169 0.3564 0.3192 0.3192 0.2576 0.2035 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.59248374 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404328.25710734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.23597160 PAW double counting = 61605.34842720 -59981.80724860 entropy T*S EENTRO = -0.01899878 eigenvalues EBANDS = -2463.02287921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.41828019 eV energy without entropy = -400.39928141 energy(sigma->0) = -400.41194727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12496 total energy-change (2. order) :-0.4422624E+01 (-0.1643436E+00) number of electron 674.0000010 magnetization 26.9036866 augmentation part 200.1327863 magnetization 17.1793829 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.479709 electrons x Angstroem Tr[quadrupol] -14445.788586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006732 eV added-field ion interaction 21.171456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44141E+00 rms(broyden)= 0.44140E+00 rms(prec ) = 0.45031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 5.3419 2.1653 1.5545 1.5545 0.7004 0.7004 0.5866 0.5866 0.6228 0.1169 0.3171 0.3171 0.3212 0.2475 0.2012 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.81701662 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404340.51046771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.89391249 PAW double counting = 61522.84422147 -59898.75599240 entropy T*S EENTRO = -0.01233647 eigenvalues EBANDS = -2451.62832954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.84090435 eV energy without entropy = -404.82856788 energy(sigma->0) = -404.83679220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13004 total energy-change (2. order) :-0.4626893E+01 (-0.2043821E+00) number of electron 674.0000010 magnetization 23.0484690 augmentation part 199.9470688 magnetization 16.0515784 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.340385 electrons x Angstroem Tr[quadrupol] -14446.986971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003390 eV added-field ion interaction 14.006967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61100E+00 rms(broyden)= 0.61098E+00 rms(prec ) = 0.66151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 6.2117 2.2493 1.5973 1.5973 0.7374 0.7374 0.5841 0.5841 0.6207 0.1169 0.3193 0.3193 0.3281 0.2463 0.2066 0.1992 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.65586959 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404356.84583366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14633791 PAW double counting = 61445.75141208 -59821.64238945 entropy T*S EENTRO = -0.02891150 eigenvalues EBANDS = -2429.01535375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46779759 eV energy without entropy = -409.43888609 energy(sigma->0) = -409.45816042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11661 total energy-change (2. order) :-0.1369168E+01 (-0.5951524E-01) number of electron 674.0000010 magnetization 22.7197175 augmentation part 199.9041261 magnetization 17.5127569 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.211674 electrons x Angstroem Tr[quadrupol] -14447.991419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001311 eV added-field ion interaction 8.078893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59945E+00 rms(broyden)= 0.59944E+00 rms(prec ) = 0.65280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9354 6.1283 2.2333 1.5934 1.5934 0.7349 0.7349 0.5847 0.5847 0.6251 0.1169 0.3192 0.3192 0.3290 0.2465 0.2110 0.2003 0.2003 0.0814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72987508 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404368.57078690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00122784 PAW double counting = 61364.74856617 -59740.44852195 entropy T*S EENTRO = -0.02828022 eigenvalues EBANDS = -2411.78011692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83696569 eV energy without entropy = -410.80868547 energy(sigma->0) = -410.82753895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) : 0.7726113E-01 (-0.3065537E-02) number of electron 674.0000010 magnetization 23.8191204 augmentation part 199.9015936 magnetization 18.7722832 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.197616 electrons x Angstroem Tr[quadrupol] -14448.088582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001142 eV added-field ion interaction 6.952746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58896E+00 rms(broyden)= 0.58896E+00 rms(prec ) = 0.64067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 6.0448 2.2235 1.5805 1.5805 0.5335 0.7428 0.7428 0.5830 0.5830 0.6284 0.3366 0.3200 0.3200 0.1169 0.2505 0.2505 0.2022 0.2022 0.1470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60389584 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404369.90296778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08994542 PAW double counting = 61356.60932451 -59732.29045641 entropy T*S EENTRO = -0.02786939 eigenvalues EBANDS = -2409.35264797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75970457 eV energy without entropy = -410.73183518 energy(sigma->0) = -410.75041477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.3506170E+00 (-0.2525888E-02) number of electron 674.0000010 magnetization 26.1081992 augmentation part 199.9215338 magnetization 20.3845528 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.234762 electrons x Angstroem Tr[quadrupol] -14447.629819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001612 eV added-field ion interaction 8.259644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56981E+00 rms(broyden)= 0.56981E+00 rms(prec ) = 0.62658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 6.0597 2.2209 1.6585 1.5556 1.5556 0.7747 0.7747 0.5767 0.5767 0.6464 0.1169 0.3790 0.3790 0.3149 0.3149 0.3181 0.2482 0.2039 0.2011 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.91032413 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404364.15445247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42188828 PAW double counting = 61377.08409918 -59752.79523498 entropy T*S EENTRO = -0.03015043 eigenvalues EBANDS = -2416.35663243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40908752 eV energy without entropy = -410.37893709 energy(sigma->0) = -410.39903737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11745 total energy-change (2. order) : 0.3641015E+00 (-0.8635827E-02) number of electron 674.0000010 magnetization 28.9635606 augmentation part 199.9595578 magnetization 21.7092239 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.284903 electrons x Angstroem Tr[quadrupol] -14446.887932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002375 eV added-field ion interaction 10.023752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49586E+00 rms(broyden)= 0.49585E+00 rms(prec ) = 0.54619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0087 6.4197 2.8421 2.1653 1.5632 1.5632 0.8290 0.8290 0.6784 0.5693 0.5693 0.4960 0.4960 0.1169 0.3166 0.3166 0.3193 0.2751 0.2488 0.2012 0.2037 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.67366987 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404354.41130646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84004099 PAW double counting = 61403.34952996 -59779.02735413 entropy T*S EENTRO = -0.02519266 eigenvalues EBANDS = -2427.95544480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04498602 eV energy without entropy = -410.01979336 energy(sigma->0) = -410.03658847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12841 total energy-change (2. order) :-0.2246454E+00 (-0.1319810E-01) number of electron 674.0000010 magnetization 32.4367783 augmentation part 199.9842985 magnetization 23.6295837 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.314442 electrons x Angstroem Tr[quadrupol] -14446.417917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002893 eV added-field ion interaction 11.063026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49057E+00 rms(broyden)= 0.49056E+00 rms(prec ) = 0.52230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 6.4881 4.7531 2.1110 1.5910 1.5910 0.9113 0.9113 0.5724 0.5724 0.6090 0.6090 0.6057 0.1169 0.3516 0.3140 0.3140 0.3147 0.2490 0.2323 0.2013 0.2035 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.71242628 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404348.12305367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84381379 PAW double counting = 61446.78632623 -59822.70506318 entropy T*S EENTRO = -0.01051293 eigenvalues EBANDS = -2435.28463915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26963144 eV energy without entropy = -410.25911850 energy(sigma->0) = -410.26612713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12941 total energy-change (2. order) : 0.2278840E+00 (-0.1308219E-01) number of electron 674.0000010 magnetization 34.5236997 augmentation part 200.0021574 magnetization 24.6431752 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.354604 electrons x Angstroem Tr[quadrupol] -14445.751710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003679 eV added-field ion interaction 12.476071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61318E+00 rms(broyden)= 0.61318E+00 rms(prec ) = 0.63422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 6.3417 5.3656 2.1049 1.5948 1.5948 0.9181 0.9181 0.5731 0.5731 0.6192 0.6192 0.5951 0.1169 0.3508 0.3139 0.3139 0.3130 0.2492 0.2315 0.2014 0.2034 0.1639 0.0949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.12468446 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404338.09702300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35547262 PAW double counting = 61495.38894137 -59871.60767002 entropy T*S EENTRO = -0.00567213 eigenvalues EBANDS = -2446.71155189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04174740 eV energy without entropy = -410.03607527 energy(sigma->0) = -410.03985669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) : 0.3907515E+00 (-0.3234318E-02) number of electron 674.0000010 magnetization 26.5911555 augmentation part 200.0158384 magnetization 16.3798282 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.397492 electrons x Angstroem Tr[quadrupol] -14445.140852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004622 eV added-field ion interaction 13.984990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70043E+00 rms(broyden)= 0.70043E+00 rms(prec ) = 0.71591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 8.4408 1.5891 1.5891 2.1129 1.6522 1.6522 0.9576 0.9576 0.5752 0.5752 0.6472 0.6472 0.5587 0.4235 0.1169 0.3136 0.3136 0.3212 0.2579 0.2482 0.2027 0.2027 0.2000 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.63265976 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404329.54906652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86608661 PAW double counting = 61519.20793628 -59895.49208031 entropy T*S EENTRO = 0.00176680 eigenvalues EBANDS = -2456.82936976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65099593 eV energy without entropy = -409.65276273 energy(sigma->0) = -409.65158486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14684 total energy-change (2. order) :-0.1704481E+01 (-0.4541152E-01) number of electron 674.0000010 magnetization 19.0457948 augmentation part 199.9748315 magnetization 10.8399986 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.174891 electrons x Angstroem Tr[quadrupol] -14448.077178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction 6.153213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47056E+00 rms(broyden)= 0.47055E+00 rms(prec ) = 0.48538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 11.5770 1.8273 1.8273 2.0752 1.7907 1.7907 1.0275 1.0275 0.6535 0.6535 0.5750 0.5750 0.5228 0.5228 0.1169 0.3683 0.3147 0.3147 0.3169 0.2552 0.2480 0.2037 0.2009 0.1969 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80461069 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404367.13838242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81331797 PAW double counting = 61433.64662017 -59809.92301089 entropy T*S EENTRO = -0.01187860 eigenvalues EBANDS = -2411.05782502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35547690 eV energy without entropy = -411.34359830 energy(sigma->0) = -411.35151736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14862 total energy-change (2. order) :-0.9779297E+00 (-0.4367199E-01) number of electron 674.0000010 magnetization 13.2846193 augmentation part 199.9396646 magnetization 8.4145042 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.096394 electrons x Angstroem Tr[quadrupol] -14451.283276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction -1.665810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50971E+00 rms(broyden)= 0.50968E+00 rms(prec ) = 0.51488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 14.3845 1.8665 1.8665 1.9524 1.9524 1.9160 1.0579 1.0579 0.6829 0.6829 0.5715 0.5715 0.5425 0.5425 0.4826 0.1169 0.3151 0.3151 0.3240 0.3047 0.2497 0.2497 0.2036 0.2011 0.1950 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98621021 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404401.92938312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59291971 PAW double counting = 61360.49904312 -59737.04295745 entropy T*S EENTRO = -0.03156456 eigenvalues EBANDS = -2367.91874569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.33340657 eV energy without entropy = -412.30184202 energy(sigma->0) = -412.32288505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13463 total energy-change (2. order) :-0.9109267E+00 (-0.1981716E-01) number of electron 674.0000010 magnetization 9.0425900 augmentation part 199.9256823 magnetization 6.7813726 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.252508 electrons x Angstroem Tr[quadrupol] -14453.579263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001865 eV added-field ion interaction -2.856873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54516E+00 rms(broyden)= 0.54515E+00 rms(prec ) = 0.55140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 16.2752 1.8111 1.8111 2.0088 2.0088 1.8597 1.0750 1.0750 0.7051 0.7051 0.5709 0.5709 0.5687 0.5687 0.4958 0.1169 0.3151 0.3151 0.3273 0.2977 0.2535 0.2535 0.2368 0.1643 0.2038 0.2009 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79355433 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404420.54449274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49522116 PAW double counting = 61337.23484527 -59714.27881547 entropy T*S EENTRO = -0.00343216 eigenvalues EBANDS = -2347.45228487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.24433328 eV energy without entropy = -413.24090112 energy(sigma->0) = -413.24318923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11738 total energy-change (2. order) :-0.7048952E+00 (-0.6811799E-02) number of electron 674.0000010 magnetization 7.7100486 augmentation part 199.9445982 magnetization 6.4772746 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.290007 electrons x Angstroem Tr[quadrupol] -14454.357715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002461 eV added-field ion interaction -14.529706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42030E+00 rms(broyden)= 0.42030E+00 rms(prec ) = 0.42974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 16.4520 1.8079 1.8079 2.0088 2.0088 1.8546 1.0766 1.0766 0.7072 0.7072 0.5705 0.5705 0.5655 0.5655 0.4916 0.1169 0.3159 0.3159 0.3259 0.2844 0.2546 0.2546 0.2393 0.2039 0.2007 0.1949 0.1643 0.0796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.12012612 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404428.70158444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66628578 PAW double counting = 61318.76438724 -59696.10911882 entropy T*S EENTRO = 0.01620974 eigenvalues EBANDS = -2327.21660529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94922847 eV energy without entropy = -413.96543820 energy(sigma->0) = -413.95463171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) :-0.1471808E+00 (-0.1242601E-02) number of electron 674.0000010 magnetization 7.5054985 augmentation part 199.9586193 magnetization 6.4024283 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.281689 electrons x Angstroem Tr[quadrupol] -14454.267697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002321 eV added-field ion interaction -19.996143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34406E+00 rms(broyden)= 0.34406E+00 rms(prec ) = 0.35364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2239 16.4743 1.8163 1.8163 2.0099 2.0099 1.8490 1.0779 1.0779 0.7082 0.7082 0.5702 0.5702 0.5562 0.5562 0.4886 0.1169 0.3159 0.3159 0.3256 0.2937 0.2501 0.2501 0.2145 0.2041 0.2004 0.1947 0.1643 0.1790 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.65382772 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404427.97308266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46996671 PAW double counting = 61315.26181077 -59692.70979283 entropy T*S EENTRO = 0.01801952 eigenvalues EBANDS = -2322.32822967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09640925 eV energy without entropy = -414.11442877 energy(sigma->0) = -414.10241575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.8966785E-02 (-0.3351637E-03) number of electron 674.0000010 magnetization 5.4485594 augmentation part 199.9704492 magnetization 4.3781625 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.273884 electrons x Angstroem Tr[quadrupol] -14453.997642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002195 eV added-field ion interaction -21.893639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32308E+00 rms(broyden)= 0.32308E+00 rms(prec ) = 0.32956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 19.2784 2.2287 2.2287 1.6459 1.6459 1.6261 1.0725 1.0725 1.1350 1.1350 0.7230 0.7230 0.5732 0.5732 0.5788 0.5788 0.5402 0.1169 0.3136 0.3136 0.3457 0.3195 0.2916 0.2498 0.2481 0.2037 0.2011 0.1949 0.1643 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.75645853 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404423.24566576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43640728 PAW double counting = 61320.78722340 -59698.31315264 entropy T*S EENTRO = 0.01795393 eigenvalues EBANDS = -2325.05567197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10537603 eV energy without entropy = -414.12332996 energy(sigma->0) = -414.11136067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13651 total energy-change (2. order) :-0.2799087E+00 (-0.3209780E-02) number of electron 674.0000010 magnetization 3.8899597 augmentation part 200.0334530 magnetization 3.0299839 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.309236 electrons x Angstroem Tr[quadrupol] -14453.631104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002798 eV added-field ion interaction -25.642273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21313E+00 rms(broyden)= 0.21312E+00 rms(prec ) = 0.22544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 21.4696 2.4527 2.4527 1.3789 1.3789 1.5575 1.4526 1.4526 1.0850 1.0850 0.7554 0.7554 0.5739 0.5739 0.5953 0.5953 0.5355 0.4256 0.1169 0.3141 0.3141 0.3314 0.3222 0.2765 0.2483 0.2483 0.2037 0.2011 0.1949 0.1643 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.00722144 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404401.98264137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00277837 PAW double counting = 61338.22087121 -59716.18016999 entropy T*S EENTRO = 0.01125703 eigenvalues EBANDS = -2341.97567261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38528472 eV energy without entropy = -414.39654175 energy(sigma->0) = -414.38903706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12311 total energy-change (2. order) :-0.9601855E-01 (-0.1544759E-02) number of electron 674.0000010 magnetization 3.1129078 augmentation part 200.0652544 magnetization 2.4952753 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.308349 electrons x Angstroem Tr[quadrupol] -14453.744847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002782 eV added-field ion interaction -24.648711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15133E+00 rms(broyden)= 0.15133E+00 rms(prec ) = 0.15881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 22.1917 2.6717 2.6717 1.7206 1.7206 1.3744 1.3744 1.4735 0.8962 0.8962 0.8830 0.8830 0.5757 0.5757 0.5980 0.5980 0.5583 0.5583 0.1169 0.3135 0.3135 0.3378 0.3297 0.2958 0.2601 0.2484 0.2507 0.2037 0.2011 0.1949 0.1643 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.00080008 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404391.16885983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79319739 PAW double counting = 61338.62314593 -59716.75333945 entropy T*S EENTRO = 0.00523665 eigenvalues EBANDS = -2353.49255523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48130326 eV energy without entropy = -414.48653991 energy(sigma->0) = -414.48304881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11632 total energy-change (2. order) :-0.8397366E-01 (-0.9895886E-03) number of electron 674.0000010 magnetization 2.8514635 augmentation part 200.0978744 magnetization 2.4029789 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.268449 electrons x Angstroem Tr[quadrupol] -14453.306469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002108 eV added-field ion interaction -20.658239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12740E+00 rms(broyden)= 0.12739E+00 rms(prec ) = 0.13997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 22.2610 2.7677 2.7677 1.8180 1.8180 1.3733 1.3733 1.4114 0.9561 0.9561 0.8312 0.8312 0.5762 0.5762 0.6050 0.6050 0.5621 0.5621 0.1169 0.3466 0.3466 0.3136 0.3136 0.3150 0.2853 0.2506 0.2485 0.2379 0.2037 0.2011 0.1949 0.1643 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.99194507 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404370.08773116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59681095 PAW double counting = 61352.37048633 -59730.69491087 entropy T*S EENTRO = 0.00261117 eigenvalues EBANDS = -2378.25555962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56527692 eV energy without entropy = -414.56788809 energy(sigma->0) = -414.56614731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10890 total energy-change (2. order) :-0.4330290E-01 (-0.5388753E-03) number of electron 674.0000010 magnetization 2.3565463 augmentation part 200.1178757 magnetization 1.9718304 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.241772 electrons x Angstroem Tr[quadrupol] -14452.880483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001710 eV added-field ion interaction -17.162598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10084E+00 rms(broyden)= 0.10084E+00 rms(prec ) = 0.10782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 22.6132 2.8806 2.8806 1.8894 1.8894 1.3852 1.3852 1.3355 1.0693 1.0693 0.8330 0.8330 0.6592 0.6592 0.5730 0.5730 0.5699 0.5699 0.5097 0.1169 0.3136 0.3136 0.3465 0.3295 0.3005 0.2683 0.2485 0.2485 0.2037 0.2011 0.1949 0.1643 0.1678 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.48798424 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404353.59971981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47862537 PAW double counting = 61363.10144299 -59741.53655752 entropy T*S EENTRO = 0.00148888 eigenvalues EBANDS = -2398.05291516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60857982 eV energy without entropy = -414.61006870 energy(sigma->0) = -414.60907612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.1244894E+00 (-0.7053744E-03) number of electron 674.0000010 magnetization 1.5051399 augmentation part 200.1376040 magnetization 1.2182958 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.206376 electrons x Angstroem Tr[quadrupol] -14452.269801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001246 eV added-field ion interaction -14.034214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78080E-01 rms(broyden)= 0.78078E-01 rms(prec ) = 0.81502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 23.2458 2.9536 2.9536 1.8307 1.8307 1.7781 1.4048 1.4048 1.0798 1.0798 0.8802 0.8802 0.6765 0.6765 0.5732 0.5732 0.5844 0.5844 0.5311 0.1169 0.3908 0.3474 0.3138 0.3138 0.3147 0.2976 0.2565 0.2481 0.2506 0.2037 0.2011 0.1949 0.1643 0.1677 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.61683283 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404333.18223567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26954980 PAW double counting = 61367.77017130 -59746.25081514 entropy T*S EENTRO = 0.00005285 eigenvalues EBANDS = -2421.46769641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73306924 eV energy without entropy = -414.73312209 energy(sigma->0) = -414.73308686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11513 total energy-change (2. order) :-0.1234863E+00 (-0.7555719E-03) number of electron 674.0000010 magnetization 0.8855341 augmentation part 200.1476937 magnetization 0.7503689 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.163918 electrons x Angstroem Tr[quadrupol] -14451.644081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction -10.168778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57567E-01 rms(broyden)= 0.57565E-01 rms(prec ) = 0.61407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 23.6331 3.1915 3.1915 2.2526 1.7391 1.7391 1.4163 1.4163 1.0628 1.0628 0.9016 0.9016 0.6876 0.6876 0.5736 0.5736 0.6073 0.6073 0.5395 0.5395 0.1169 0.3137 0.3137 0.3468 0.3300 0.3300 0.2855 0.2533 0.2500 0.2481 0.2037 0.2011 0.1949 0.1643 0.1679 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.48272853 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404311.68211793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07035262 PAW double counting = 61357.97456588 -59736.33167684 entropy T*S EENTRO = -0.00091579 eigenvalues EBANDS = -2446.88056319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85655552 eV energy without entropy = -414.85563973 energy(sigma->0) = -414.85625026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11656 total energy-change (2. order) :-0.8388311E-01 (-0.7708005E-03) number of electron 674.0000010 magnetization 0.3849816 augmentation part 200.1530200 magnetization 0.3582127 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.108063 electrons x Angstroem Tr[quadrupol] -14450.825411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -6.381335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57500E-01 rms(broyden)= 0.57498E-01 rms(prec ) = 0.69602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 23.8019 3.4906 3.4906 2.4338 1.7312 1.7312 1.4189 1.4189 1.0270 1.0270 0.9150 0.9150 0.7715 0.7241 0.5745 0.5745 0.6494 0.6494 0.5938 0.5938 0.4423 0.1169 0.3496 0.3137 0.3137 0.3260 0.3037 0.2788 0.2501 0.2501 0.2474 0.2037 0.2011 0.1949 0.1643 0.1679 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.27061607 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404288.83865065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93477400 PAW double counting = 61354.62208897 -59732.86307502 entropy T*S EENTRO = -0.00124886 eigenvalues EBANDS = -2473.57601434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94043864 eV energy without entropy = -414.93918977 energy(sigma->0) = -414.94002235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12736 total energy-change (2. order) :-0.1055277E+00 (-0.1707874E-02) number of electron 674.0000010 magnetization 0.1461924 augmentation part 200.1693251 magnetization 0.2005369 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.018688 electrons x Angstroem Tr[quadrupol] -14449.222457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.936293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39978E-01 rms(broyden)= 0.39972E-01 rms(prec ) = 0.46833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 24.0057 4.7544 2.8252 2.8252 1.6901 1.6901 1.6829 1.4179 1.4179 1.0400 1.0400 0.9072 0.9072 0.7321 0.6649 0.6649 0.5741 0.5741 0.5865 0.5865 0.5270 0.1169 0.3804 0.3491 0.3139 0.3139 0.3166 0.3002 0.2736 0.2489 0.2489 0.2478 0.2037 0.2011 0.1949 0.1643 0.1679 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71598947 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404248.62271966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73966111 PAW double counting = 61369.20082383 -59747.45216923 entropy T*S EENTRO = -0.00124958 eigenvalues EBANDS = -2519.13737352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04596638 eV energy without entropy = -415.04471681 energy(sigma->0) = -415.04554986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12218 total energy-change (2. order) :-0.8957501E-01 (-0.1164503E-02) number of electron 674.0000010 magnetization 0.0374188 augmentation part 200.1872496 magnetization 0.1096186 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.044355 electrons x Angstroem Tr[quadrupol] -14447.848113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.957583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38847E-01 rms(broyden)= 0.38843E-01 rms(prec ) = 0.40598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 24.1080 5.6854 2.8652 2.8652 1.8894 1.6794 1.6794 1.4179 1.4179 1.0209 1.0209 0.9125 0.9125 0.7749 0.6754 0.6754 0.5742 0.5742 0.5777 0.5777 0.5169 0.5169 0.1169 0.3717 0.3474 0.3138 0.3138 0.3190 0.2984 0.2714 0.2491 0.2491 0.2472 0.2037 0.2011 0.1949 0.1643 0.1679 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60981824 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404216.87100921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56857635 PAW double counting = 61384.11415918 -59762.46150833 entropy T*S EENTRO = -0.00136537 eigenvalues EBANDS = -2553.60528346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13554139 eV energy without entropy = -415.13417603 energy(sigma->0) = -415.13508627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.3514956E-01 (-0.4058692E-03) number of electron 674.0000010 magnetization 0.0605540 augmentation part 200.1923173 magnetization 0.1251511 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.070162 electrons x Angstroem Tr[quadrupol] -14447.163608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 2.468530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31613E-01 rms(broyden)= 0.31612E-01 rms(prec ) = 0.34045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 24.0769 7.6954 3.0124 3.0124 2.0114 1.6575 1.6575 1.4184 1.4184 1.0451 1.0451 0.9152 0.9152 0.9992 0.8079 0.5742 0.5742 0.6481 0.6481 0.5996 0.5996 0.5512 0.1169 0.4106 0.3469 0.3138 0.3138 0.3197 0.3197 0.2957 0.2710 0.2488 0.2488 0.2474 0.2037 0.2011 0.1949 0.1643 0.1679 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12067846 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404203.23931612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50224746 PAW double counting = 61386.04140785 -59764.40078563 entropy T*S EENTRO = -0.00137270 eigenvalues EBANDS = -2567.70462147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17069095 eV energy without entropy = -415.16931825 energy(sigma->0) = -415.17023338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11859 total energy-change (2. order) :-0.8937003E-01 (-0.6825645E-03) number of electron 674.0000010 magnetization 0.0903830 augmentation part 200.1927657 magnetization 0.1128681 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.090933 electrons x Angstroem Tr[quadrupol] -14446.420636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction 2.656668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26809E-01 rms(broyden)= 0.26808E-01 rms(prec ) = 0.29905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 24.0486 9.1539 3.0683 3.0683 1.9914 1.4186 1.4186 1.6156 1.6156 1.3637 0.9108 0.9108 0.9863 0.9605 0.9605 0.5742 0.5742 0.6438 0.6438 0.5942 0.5942 0.5116 0.5116 0.1169 0.3572 0.3572 0.3138 0.3138 0.3203 0.2996 0.2890 0.2688 0.2489 0.2489 0.2471 0.2037 0.2011 0.1949 0.1643 0.1679 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30871898 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404190.28966233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39559935 PAW double counting = 61386.94148480 -59765.30190117 entropy T*S EENTRO = -0.00139262 eigenvalues EBANDS = -2580.82397917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26006097 eV energy without entropy = -415.25866835 energy(sigma->0) = -415.25959677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11063 total energy-change (2. order) :-0.7114428E-01 (-0.1870294E-03) number of electron 674.0000010 magnetization 0.0658124 augmentation part 200.1912690 magnetization 0.0661825 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.094892 electrons x Angstroem Tr[quadrupol] -14446.060839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 2.489231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22059E-01 rms(broyden)= 0.22059E-01 rms(prec ) = 0.23942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 24.0823 10.0371 3.1316 3.1316 1.9102 1.9102 1.5896 1.5896 1.4187 1.4187 0.9085 0.9085 1.0162 0.9729 0.9729 0.6577 0.6577 0.5741 0.5741 0.5968 0.5968 0.5770 0.5770 0.1169 0.3966 0.3543 0.3138 0.3138 0.3355 0.3159 0.2988 0.2745 0.2621 0.2487 0.2487 0.2475 0.2037 0.2011 0.1949 0.1643 0.1679 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14125977 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404184.84165702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32200477 PAW double counting = 61388.08038075 -59766.45201999 entropy T*S EENTRO = -0.00149628 eigenvalues EBANDS = -2586.09074845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33120525 eV energy without entropy = -415.32970897 energy(sigma->0) = -415.33070649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.3941710E-01 (-0.6415602E-04) number of electron 674.0000010 magnetization 0.0119311 augmentation part 200.1880137 magnetization 0.0136302 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.086424 electrons x Angstroem Tr[quadrupol] -14445.987063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 2.267077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18754E-01 rms(broyden)= 0.18754E-01 rms(prec ) = 0.20801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 24.0561 10.5192 3.2075 3.2075 2.0836 2.0836 1.6096 1.6096 1.4187 1.4187 1.0229 1.0229 1.0167 0.9091 0.9091 0.6812 0.6812 0.5742 0.5742 0.5966 0.5966 0.5795 0.5795 0.4702 0.1169 0.4007 0.3474 0.3138 0.3138 0.3193 0.3193 0.2976 0.2716 0.2526 0.2489 0.2489 0.2472 0.2037 0.2011 0.1949 0.1643 0.1679 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91915072 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404184.93693589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29396905 PAW double counting = 61386.72295999 -59765.08922493 entropy T*S EENTRO = -0.00144648 eigenvalues EBANDS = -2585.79016600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37062235 eV energy without entropy = -415.36917587 energy(sigma->0) = -415.37014019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) :-0.2003496E-01 (-0.3870318E-04) number of electron 674.0000010 magnetization -0.0385261 augmentation part 200.1838463 magnetization -0.0264297 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.074211 electrons x Angstroem Tr[quadrupol] -14446.031645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 1.946719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13902E-01 rms(broyden)= 0.13901E-01 rms(prec ) = 0.15396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 24.0020 10.8579 3.2272 3.2272 2.2407 2.2407 1.6243 1.6243 1.4187 1.4187 1.0888 1.0541 1.0541 0.9085 0.9085 0.7522 0.7522 0.5742 0.5742 0.6238 0.6238 0.5882 0.5882 0.5256 0.4327 0.1169 0.3599 0.3498 0.3138 0.3138 0.3236 0.3078 0.2954 0.2714 0.2493 0.2493 0.2467 0.2467 0.2037 0.2011 0.1949 0.1643 0.1679 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59885016 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404187.38960364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28978567 PAW double counting = 61383.76399840 -59762.11029859 entropy T*S EENTRO = -0.00133010 eigenvalues EBANDS = -2583.05313042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39065732 eV energy without entropy = -415.38932722 energy(sigma->0) = -415.39021395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.1262482E-01 (-0.2636533E-04) number of electron 674.0000010 magnetization -0.1250536 augmentation part 200.1801905 magnetization -0.1024805 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.061916 electrons x Angstroem Tr[quadrupol] -14446.208938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 4.025752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10775E-01 rms(broyden)= 0.10774E-01 rms(prec ) = 0.11966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 24.5428 8.8428 2.5831 2.5831 1.9233 1.9233 1.3962 1.3962 1.4782 1.4782 1.1054 0.8377 0.8377 0.8136 0.8136 0.7006 0.7006 0.6322 0.5406 0.5406 0.5077 0.4397 0.3593 0.3423 0.1568 0.1681 0.1681 0.1661 0.1945 0.2010 0.2037 0.3076 0.3076 0.2928 0.2839 0.2707 0.2495 0.2495 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.67793252 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404190.26500886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29228955 PAW double counting = 61381.71954896 -59760.05067050 entropy T*S EENTRO = -0.00125081 eigenvalues EBANDS = -2582.28719419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40328213 eV energy without entropy = -415.40203132 energy(sigma->0) = -415.40286519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12097 total energy-change (2. order) : 0.1171626E-03 (-0.6421882E-04) number of electron 674.0000010 magnetization -0.0683317 augmentation part 200.1752996 magnetization -0.0296129 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.035214 electrons x Angstroem Tr[quadrupol] -14446.400514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.659212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95469E-02 rms(broyden)= 0.95448E-02 rms(prec ) = 0.10838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 24.5019 9.8480 2.6774 2.3031 2.3031 2.1864 1.3906 1.3906 1.6060 1.4002 1.4002 0.8492 0.8492 0.6981 0.6981 0.7510 0.7510 0.7053 0.7053 0.5191 0.5191 0.4877 0.3842 0.3543 0.1568 0.1658 0.1680 0.1680 0.1945 0.2010 0.2037 0.3231 0.3139 0.2978 0.2874 0.2817 0.2702 0.2492 0.2492 0.2471 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31146820 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404197.89045754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31657130 PAW double counting = 61377.18492598 -59755.50529683 entropy T*S EENTRO = -0.00113299 eigenvalues EBANDS = -2572.33031428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40316497 eV energy without entropy = -415.40203198 energy(sigma->0) = -415.40278731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.1183660E-01 (-0.2305156E-04) number of electron 674.0000010 magnetization -0.0527183 augmentation part 200.1719899 magnetization -0.0290101 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.031096 electrons x Angstroem Tr[quadrupol] -14446.381525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.186838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56715E-02 rms(broyden)= 0.56709E-02 rms(prec ) = 0.70804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5605 24.4641 11.1188 2.8857 2.6693 1.9890 1.9890 1.8042 1.3958 1.3958 1.4323 1.4323 0.8387 0.8387 0.8316 0.8130 0.8130 0.6985 0.6985 0.6162 0.5706 0.5427 0.5427 0.4347 0.3635 0.3547 0.1569 0.1658 0.1680 0.1680 0.1945 0.2010 0.2037 0.3187 0.3087 0.2979 0.2858 0.2791 0.2703 0.2493 0.2493 0.2466 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83910200 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404199.02909890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31355040 PAW double counting = 61379.03720517 -59757.35814912 entropy T*S EENTRO = -0.00123414 eigenvalues EBANDS = -2570.72744818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41500157 eV energy without entropy = -415.41376743 energy(sigma->0) = -415.41459019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9311 total energy-change (2. order) :-0.4358502E-02 (-0.8347593E-05) number of electron 674.0000010 magnetization -0.0501456 augmentation part 200.1708567 magnetization -0.0321286 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.027027 electrons x Angstroem Tr[quadrupol] -14446.438071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.757281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36846E-02 rms(broyden)= 0.36842E-02 rms(prec ) = 0.40460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 24.4081 11.4979 3.0043 2.6656 1.4025 1.4025 2.0113 1.7466 1.7466 1.4771 1.4771 0.8796 0.8796 0.8501 0.8407 0.8407 0.6917 0.6917 0.6364 0.6364 0.5434 0.5434 0.4435 0.3685 0.3685 0.3501 0.1455 0.1656 0.1675 0.1675 0.1946 0.2010 0.2037 0.3115 0.3115 0.2969 0.2831 0.2785 0.2699 0.2492 0.2492 0.2449 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40955189 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404199.97264136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31310791 PAW double counting = 61379.23702510 -59757.55984467 entropy T*S EENTRO = -0.00122162 eigenvalues EBANDS = -2570.35640852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41936007 eV energy without entropy = -415.41813845 energy(sigma->0) = -415.41895286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7396 total energy-change (2. order) :-0.8952507E-03 (-0.2241944E-05) number of electron 674.0000010 magnetization -0.0428283 augmentation part 200.1711015 magnetization -0.0266100 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.024289 electrons x Angstroem Tr[quadrupol] -14446.466420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.796641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32048E-02 rms(broyden)= 0.32045E-02 rms(prec ) = 0.36522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 24.3462 11.7620 3.2135 2.6672 2.0877 1.4143 1.4143 1.7347 1.7347 1.5748 1.1478 1.1478 0.9303 0.9303 0.8451 0.8451 0.6807 0.6807 0.7295 0.7295 0.5608 0.5433 0.5433 0.4462 0.3760 0.3547 0.1493 0.1657 0.1677 0.1677 0.3276 0.1946 0.2011 0.2036 0.3092 0.3007 0.2852 0.2852 0.2727 0.2675 0.2492 0.2492 0.2467 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.44891676 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404200.49101931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31305729 PAW double counting = 61378.69889854 -59757.02242849 entropy T*S EENTRO = -0.00122731 eigenvalues EBANDS = -2569.87752399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42025532 eV energy without entropy = -415.41902801 energy(sigma->0) = -415.41984621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6933 total energy-change (2. order) :-0.7243123E-03 (-0.1685775E-05) number of electron 674.0000010 magnetization -0.0383682 augmentation part 200.1714949 magnetization -0.0247689 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.020434 electrons x Angstroem Tr[quadrupol] -14446.497093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.450507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33002E-02 rms(broyden)= 0.33000E-02 rms(prec ) = 0.40859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 17.1546 10.4416 3.2817 2.6729 2.0540 1.7948 1.7948 1.1701 1.1701 1.2255 0.9959 0.9959 0.9579 0.7197 0.7197 0.7271 0.7271 0.5420 0.5420 0.5060 0.1245 0.4027 0.3687 0.3589 0.3589 0.1643 0.1676 0.1676 0.1947 0.2042 0.3120 0.3120 0.2994 0.2821 0.2711 0.2424 0.2549 0.2469 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10278776 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404201.42457510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31362520 PAW double counting = 61377.96383382 -59756.28703292 entropy T*S EENTRO = -0.00123111 eigenvalues EBANDS = -2568.59945849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42097963 eV energy without entropy = -415.41974853 energy(sigma->0) = -415.42056926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7028 total energy-change (2. order) :-0.9058133E-03 (-0.1683366E-05) number of electron 674.0000010 magnetization -0.0262566 augmentation part 200.1716266 magnetization -0.0138640 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.016127 electrons x Angstroem Tr[quadrupol] -14446.540951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.144794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26344E-02 rms(broyden)= 0.26341E-02 rms(prec ) = 0.33218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 17.0037 10.6865 3.4889 2.6604 2.0622 1.8007 1.8007 1.2223 1.2223 1.4276 0.9847 0.9847 1.0472 0.7389 0.7389 0.7374 0.7374 0.5444 0.5444 0.5402 0.4919 0.1252 0.4096 0.3631 0.3631 0.1676 0.1676 0.1644 0.3331 0.1946 0.2047 0.3159 0.3064 0.2995 0.2813 0.2710 0.2357 0.2525 0.2525 0.2459 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79707906 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404202.58742343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31486460 PAW double counting = 61377.55742874 -59755.88026154 entropy T*S EENTRO = -0.00123492 eigenvalues EBANDS = -2567.13340915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42188544 eV energy without entropy = -415.42065052 energy(sigma->0) = -415.42147380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6554 total energy-change (2. order) :-0.4595654E-03 (-0.8395798E-06) number of electron 674.0000010 magnetization -0.0153720 augmentation part 200.1714923 magnetization -0.0061324 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.013961 electrons x Angstroem Tr[quadrupol] -14446.566425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.991070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18651E-02 rms(broyden)= 0.18648E-02 rms(prec ) = 0.23635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 17.2037 11.0778 3.5453 2.6744 1.9465 1.9465 1.6949 1.6949 1.1942 1.1942 1.2332 0.9916 0.9916 0.8076 0.7292 0.7292 0.6811 0.6811 0.5473 0.5473 0.5078 0.4215 0.1287 0.3804 0.1642 0.1677 0.1677 0.3656 0.3392 0.3392 0.1946 0.2047 0.3170 0.3016 0.2942 0.2330 0.2734 0.2691 0.2547 0.2517 0.2453 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64335733 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404203.26842786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31587445 PAW double counting = 61377.51771922 -59755.84054169 entropy T*S EENTRO = -0.00123333 eigenvalues EBANDS = -2566.30016432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42234501 eV energy without entropy = -415.42111168 energy(sigma->0) = -415.42193390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6486 total energy-change (2. order) :-0.3201171E-03 (-0.5924175E-06) number of electron 674.0000010 magnetization -0.0124714 augmentation part 200.1713878 magnetization -0.0066371 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.012242 electrons x Angstroem Tr[quadrupol] -14446.590713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.869017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12488E-02 rms(broyden)= 0.12484E-02 rms(prec ) = 0.16585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 17.2493 11.2154 3.7322 2.7931 2.1946 2.1946 1.5965 1.5965 1.1726 1.1726 1.5212 1.0004 1.0004 0.8342 0.6869 0.6869 0.7334 0.7334 0.7020 0.5480 0.5480 0.5151 0.4110 0.1277 0.3700 0.3546 0.3546 0.1643 0.1677 0.1677 0.1946 0.2045 0.3201 0.3201 0.3000 0.2319 0.2906 0.2749 0.2703 0.2558 0.2513 0.2454 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52130543 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404203.87496507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31662377 PAW double counting = 61377.44794407 -59755.77088156 entropy T*S EENTRO = -0.00123642 eigenvalues EBANDS = -2565.57252654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42266513 eV energy without entropy = -415.42142870 energy(sigma->0) = -415.42225299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6579 total energy-change (2. order) :-0.3247445E-03 (-0.6158297E-06) number of electron 674.0000010 magnetization -0.0135675 augmentation part 200.1714267 magnetization -0.0093922 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.009994 electrons x Angstroem Tr[quadrupol] -14446.624041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.739283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87524E-03 rms(broyden)= 0.87460E-03 rms(prec ) = 0.10612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 17.2891 11.3339 3.9247 2.8672 2.2635 2.2635 1.5954 1.5954 1.6513 1.1573 1.1573 1.0302 1.0302 0.9254 0.7902 0.7412 0.7412 0.6882 0.6882 0.5544 0.5544 0.5153 0.4390 0.1237 0.3945 0.3722 0.3722 0.3489 0.1643 0.1676 0.1676 0.1947 0.2045 0.3210 0.3146 0.2997 0.2316 0.2896 0.2749 0.2700 0.2540 0.2518 0.2454 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39157250 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404204.61807404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31755160 PAW double counting = 61377.20470282 -59755.52723107 entropy T*S EENTRO = -0.00123187 eigenvalues EBANDS = -2564.70135102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42298987 eV energy without entropy = -415.42175801 energy(sigma->0) = -415.42257925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4954 total energy-change (2. order) :-0.1875411E-03 (-0.2864473E-06) number of electron 674.0000010 magnetization -0.0080415 augmentation part 200.1714403 magnetization -0.0040923 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.008700 electrons x Angstroem Tr[quadrupol] -14446.643995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.669476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72152E-03 rms(broyden)= 0.72077E-03 rms(prec ) = 0.74776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2159 12.2677 7.0251 3.1079 3.1079 1.5802 1.5802 2.2077 2.2077 1.5165 1.1293 1.1293 0.8704 0.8704 0.6294 0.6294 0.7294 0.7294 0.6248 0.6248 0.6084 0.4563 0.1396 0.3874 0.3706 0.1654 0.1677 0.1677 0.1945 0.3492 0.3263 0.3263 0.3067 0.2973 0.2840 0.2692 0.2752 0.2360 0.2488 0.2481 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32176647 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404205.04559050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31801712 PAW double counting = 61377.11770517 -59755.44036611 entropy T*S EENTRO = -0.00122902 eigenvalues EBANDS = -2564.20455175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42317741 eV energy without entropy = -415.42194839 energy(sigma->0) = -415.42276774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3843 total energy-change (2. order) :-0.8223035E-04 (-0.1095808E-06) number of electron 674.0000010 magnetization -0.0028050 augmentation part 200.1713983 magnetization -0.0002494 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.008182 electrons x Angstroem Tr[quadrupol] -14446.651381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.629625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56485E-03 rms(broyden)= 0.56391E-03 rms(prec ) = 0.61352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 12.2432 7.1683 3.1984 3.1984 2.2255 2.2255 1.5444 1.5444 1.4644 1.4644 0.8624 0.8624 0.8806 0.8806 0.8638 0.6298 0.6298 0.6405 0.6405 0.6046 0.4525 0.1358 0.4052 0.3873 0.3672 0.1651 0.1678 0.1678 0.1945 0.3462 0.3229 0.3229 0.3037 0.2893 0.2810 0.2693 0.2724 0.2360 0.2484 0.2484 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28191519 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404205.24759143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31833518 PAW double counting = 61377.18150642 -59755.50467056 entropy T*S EENTRO = -0.00122759 eigenvalues EBANDS = -2563.96259805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42325964 eV energy without entropy = -415.42203205 energy(sigma->0) = -415.42285044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5893 total energy-change (2. order) :-0.4541237E-04 (-0.2211082E-06) number of electron 674.0000010 magnetization -0.0017808 augmentation part 200.1714530 magnetization -0.0004736 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.009785 electrons x Angstroem Tr[quadrupol] -14446.635652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.315076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17556E-02 rms(broyden)= 0.17553E-02 rms(prec ) = 0.25587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 12.2131 7.1158 3.2636 3.2636 2.2846 2.2846 1.5695 1.5695 1.4159 1.4159 0.9647 0.9647 0.9295 0.8661 0.8661 0.6743 0.6743 0.5901 0.5901 0.0197 0.5875 0.5546 0.4433 0.3888 0.3721 0.3721 0.1647 0.1678 0.1672 0.1949 0.3460 0.3198 0.3109 0.3060 0.2346 0.2880 0.2810 0.2689 0.2706 0.2492 0.2476 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96736590 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404205.39631035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31851451 PAW double counting = 61377.25339008 -59755.57710133 entropy T*S EENTRO = -0.00122168 eigenvalues EBANDS = -2563.49901339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42330506 eV energy without entropy = -415.42208338 energy(sigma->0) = -415.42289783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) : 0.9284748E-05 (-0.2939685E-07) number of electron 674.0000010 magnetization -0.0017808 augmentation part 200.1714530 magnetization -0.0004736 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.010699 electrons x Angstroem Tr[quadrupol] -14446.623071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.089128 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74141702 Ewald energy TEWEN = 354321.56043789 -Hartree energ DENC = -404205.39087972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31851379 PAW double counting = 61377.26352470 -59755.58729564 entropy T*S EENTRO = -0.00121965 eigenvalues EBANDS = -2563.27842748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42329577 eV energy without entropy = -415.42207612 energy(sigma->0) = -415.42288922 -------------------------------------------------------------------------------------------------------- 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 -73.9091 2 -73.8982 3 -73.9097 4 -73.9011 5 -73.9065 6 -73.8972 7 -73.9037 8 -73.9028 9 -73.9095 10 -73.9025 11 -73.9091 12 -73.9042 13 -73.9054 14 -73.9083 15 -73.9066 16 -73.9027 17 -74.4318 18 -74.4291 19 -74.4218 20 -74.4245 21 -74.4188 22 -74.4255 23 -74.4174 24 -74.4290 25 -74.4247 26 -74.4225 27 -74.4234 28 -74.4272 29 -74.4299 30 -74.4346 31 -74.4219 32 -74.4335 33 -74.4442 34 -74.4269 35 -74.4570 36 -74.4376 37 -74.4211 38 -74.4256 39 -74.4261 40 -74.4389 41 -74.4161 42 -74.4171 43 -74.4169 44 -74.4143 45 -74.4133 46 -74.4273 47 -74.4649 48 -74.4163 49 -73.9265 50 -73.9047 51 -73.9404 52 -73.8948 53 -73.9707 54 -73.9024 55 -73.9184 56 -73.9302 57 -73.9127 58 -73.9098 59 -73.9293 60 -73.8933 61 -73.9329 62 -73.9034 63 -73.9171 64 -73.9339 65 -38.5593 66 -40.4519 67 -39.8508 68 -40.3060 69 -77.2502 70 -76.5320 71 -76.0416 72 -76.0343 73 -94.8660 E-fermi : -0.2578 XC(G=0): -5.1355 alpha+bet : -5.3837 Fermi energy: -0.2577682692 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0720 1.00000 2 -21.0755 1.00000 3 -20.8518 1.00000 4 -20.0817 1.00000 5 -11.0548 1.00000 6 -9.8610 1.00000 7 -9.3628 1.00000 8 -8.8042 1.00000 9 -8.4964 1.00000 10 -8.0282 1.00000 11 -8.0233 1.00000 12 -8.0223 1.00000 13 -8.0154 1.00000 14 -8.0134 1.00000 15 -8.0116 1.00000 16 -7.4021 1.00000 17 -7.3349 1.00000 18 -7.0977 1.00000 19 -7.0902 1.00000 20 -7.0885 1.00000 21 -7.0077 1.00000 22 -6.9537 1.00000 23 -6.9491 1.00000 24 -6.9458 1.00000 25 -6.9389 1.00000 26 -6.9353 1.00000 27 -6.9277 1.00000 28 -6.9253 1.00000 29 -6.9210 1.00000 30 -6.8264 1.00000 31 -6.6938 1.00000 32 -6.4895 1.00000 33 -6.4854 1.00000 34 -6.4845 1.00000 35 -6.3486 1.00000 36 -6.2284 1.00000 37 -6.1874 1.00000 38 -6.1849 1.00000 39 -6.1818 1.00000 40 -6.1803 1.00000 41 -6.1766 1.00000 42 -6.1744 1.00000 43 -6.1735 1.00000 44 -6.1716 1.00000 45 -6.1693 1.00000 46 -6.1679 1.00000 47 -6.1675 1.00000 48 -6.1654 1.00000 49 -6.1631 1.00000 50 -6.1518 1.00000 51 -6.0820 1.00000 52 -6.0761 1.00000 53 -6.0674 1.00000 54 -6.0290 1.00000 55 -6.0199 1.00000 56 -6.0151 1.00000 57 -6.0131 1.00000 58 -6.0124 1.00000 59 -6.0090 1.00000 60 -5.8938 1.00000 61 -5.8256 1.00000 62 -5.8204 1.00000 63 -5.8170 1.00000 64 -5.8157 1.00000 65 -5.8096 1.00000 66 -5.7667 1.00000 67 -5.6961 1.00000 68 -5.6945 1.00000 69 -5.6924 1.00000 70 -5.6921 1.00000 71 -5.6878 1.00000 72 -5.6796 1.00000 73 -5.4178 1.00000 74 -5.3488 1.00000 75 -5.3464 1.00000 76 -5.3440 1.00000 77 -5.3414 1.00000 78 -5.3400 1.00000 79 -5.3159 1.00000 80 -5.2532 1.00000 81 -5.2456 1.00000 82 -5.2225 1.00000 83 -5.2008 1.00000 84 -5.1845 1.00000 85 -5.1826 1.00000 86 -5.1760 1.00000 87 -5.1704 1.00000 88 -5.1590 1.00000 89 -5.1454 1.00000 90 -5.1443 1.00000 91 -5.1412 1.00000 92 -5.1393 1.00000 93 -5.1363 1.00000 94 -5.1181 1.00000 95 -4.7513 1.00000 96 -4.7402 1.00000 97 -4.7366 1.00000 98 -4.7263 1.00000 99 -4.7247 1.00000 100 -4.7227 1.00000 101 -4.6832 1.00000 102 -4.6809 1.00000 103 -4.6782 1.00000 104 -4.6755 1.00000 105 -4.6732 1.00000 106 -4.6714 1.00000 107 -4.6681 1.00000 108 -4.6663 1.00000 109 -4.6657 1.00000 110 -4.6639 1.00000 111 -4.6578 1.00000 112 -4.6432 1.00000 113 -4.5466 1.00000 114 -4.5390 1.00000 115 -4.5377 1.00000 116 -4.5350 1.00000 117 -4.5347 1.00000 118 -4.5297 1.00000 119 -4.2984 1.00000 120 -4.2683 1.00000 121 -4.2577 1.00000 122 -4.2504 1.00000 123 -4.2453 1.00000 124 -4.2392 1.00000 125 -4.2369 1.00000 126 -4.2341 1.00000 127 -4.2322 1.00000 128 -4.1657 1.00000 129 -4.1618 1.00000 130 -4.1550 1.00000 131 -4.1186 1.00000 132 -4.0995 1.00000 133 -4.0911 1.00000 134 -4.0887 1.00000 135 -4.0875 1.00000 136 -4.0834 1.00000 137 -4.0800 1.00000 138 -3.9950 1.00000 139 -3.9527 1.00000 140 -3.9479 1.00000 141 -3.9414 1.00000 142 -3.9384 1.00000 143 -3.9349 1.00000 144 -3.9290 1.00000 145 -3.9238 1.00000 146 -3.9232 1.00000 147 -3.8238 1.00000 148 -3.8126 1.00000 149 -3.8106 1.00000 150 -3.7515 1.00000 151 -3.7122 1.00000 152 -3.7090 1.00000 153 -3.7074 1.00000 154 -3.7060 1.00000 155 -3.6941 1.00000 156 -3.6845 1.00000 157 -3.6203 1.00000 158 -3.6153 1.00000 159 -3.6104 1.00000 160 -3.4611 1.00000 161 -3.4559 1.00000 162 -3.4547 1.00000 163 -3.4494 1.00000 164 -3.4479 1.00000 165 -3.4450 1.00000 166 -3.3620 1.00000 167 -3.3546 1.00000 168 -3.3520 1.00000 169 -3.3458 1.00000 170 -3.3418 1.00000 171 -3.3349 1.00000 172 -3.3214 1.00000 173 -3.3001 1.00000 174 -3.2871 1.00000 175 -3.2834 1.00000 176 -3.2763 1.00000 177 -3.2703 1.00000 178 -3.2621 1.00000 179 -3.2587 1.00000 180 -3.2569 1.00000 181 -3.2548 1.00000 182 -3.2535 1.00000 183 -3.2495 1.00000 184 -3.2492 1.00000 185 -3.2479 1.00000 186 -3.2454 1.00000 187 -3.2435 1.00000 188 -3.2426 1.00000 189 -3.2389 1.00000 190 -3.2346 1.00000 191 -3.2298 1.00000 192 -3.2258 1.00000 193 -3.1881 1.00000 194 -3.1360 1.00000 195 -3.1269 1.00000 196 -3.1179 1.00000 197 -3.1170 1.00000 198 -3.1093 1.00000 199 -3.1012 1.00000 200 -3.0727 1.00000 201 -3.0629 1.00000 202 -3.0555 1.00000 203 -3.0486 1.00000 204 -3.0348 1.00000 205 -3.0204 1.00000 206 -2.9834 1.00000 207 -2.9703 1.00000 208 -2.9594 1.00000 209 -2.9569 1.00000 210 -2.9423 1.00000 211 -2.9347 1.00000 212 -2.9311 1.00000 213 -2.9167 1.00000 214 -2.8996 1.00000 215 -2.8547 1.00000 216 -2.6717 1.00000 217 -2.5583 1.00000 218 -2.5557 1.00000 219 -2.5512 1.00000 220 -2.5482 1.00000 221 -2.5416 1.00000 222 -2.5396 1.00000 223 -2.5334 1.00000 224 -2.4891 1.00000 225 -2.4885 1.00000 226 -2.4849 1.00000 227 -2.4819 1.00000 228 -2.4797 1.00000 229 -2.4568 1.00000 230 -2.4284 1.00000 231 -2.4247 1.00000 232 -2.4162 1.00000 233 -2.3821 1.00000 234 -2.3612 1.00000 235 -2.3502 1.00000 236 -2.3067 1.00000 237 -2.2865 1.00000 238 -2.2806 1.00000 239 -2.2779 1.00000 240 -2.2706 1.00000 241 -2.2674 1.00000 242 -2.2638 1.00000 243 -2.1971 1.00000 244 -2.1898 1.00000 245 -2.1865 1.00000 246 -2.1808 1.00000 247 -2.1177 1.00000 248 -2.0440 1.00000 249 -1.9155 1.00000 250 -1.8952 1.00000 251 -1.8947 1.00000 252 -1.8875 1.00000 253 -1.8838 1.00000 254 -1.8755 1.00000 255 -1.8460 1.00000 256 -1.8280 1.00000 257 -1.8142 1.00000 258 -1.8083 1.00000 259 -1.8045 1.00000 260 -1.8024 1.00000 261 -1.7987 1.00000 262 -1.7920 1.00000 263 -1.7738 1.00000 264 -1.7729 1.00000 265 -1.7674 1.00000 266 -1.7669 1.00000 267 -1.7664 1.00000 268 -1.7476 1.00000 269 -1.6076 1.00000 270 -1.5958 1.00000 271 -1.5943 1.00000 272 -1.5867 1.00000 273 -1.5830 1.00000 274 -1.5792 1.00000 275 -1.5447 1.00000 276 -1.5315 1.00000 277 -1.5270 1.00000 278 -1.5240 1.00000 279 -1.5088 1.00000 280 -1.4839 1.00000 281 -1.4817 1.00000 282 -1.4734 1.00000 283 -1.4693 1.00000 284 -1.4634 1.00000 285 -1.4487 1.00000 286 -1.4395 1.00000 287 -1.4167 1.00000 288 -1.3237 1.00000 289 -1.3209 1.00000 290 -1.3148 1.00000 291 -1.3136 1.00000 292 -1.3102 1.00000 293 -1.3055 1.00000 294 -1.2861 1.00000 295 -1.2036 1.00000 296 -1.2013 1.00000 297 -1.1965 1.00000 298 -1.0264 1.00000 299 -1.0169 1.00000 300 -0.9845 1.00000 301 -0.7976 1.00000 302 -0.7959 1.00000 303 -0.7927 1.00000 304 -0.7911 1.00000 305 -0.7877 1.00000 306 -0.7854 1.00000 307 -0.7277 1.00000 308 -0.7252 1.00000 309 -0.6396 1.00000 310 -0.6073 1.00000 311 -0.5940 1.00000 312 -0.5927 1.00000 313 -0.5878 1.00000 314 -0.5686 1.00000 315 -0.5442 1.00000 316 -0.4803 1.00000 317 -0.4612 1.00000 318 -0.4307 1.00001 319 -0.3897 1.00061 320 -0.3882 1.00070 321 -0.3850 1.00094 322 -0.2832 0.87478 323 -0.2714 0.72145 324 -0.2267 0.07074 325 -0.2241 0.04976 326 -0.2213 0.03028 327 -0.2186 0.01417 328 -0.2166 0.00412 329 -0.2153 -0.00168 330 -0.2130 -0.01054 331 -0.2119 -0.01418 332 -0.2092 -0.02179 333 -0.2035 -0.03186 334 -0.1994 -0.03493 335 -0.1964 -0.03546 336 -0.1585 -0.00838 337 -0.1575 -0.00788 338 -0.1540 -0.00621 339 -0.0167 -0.00000 340 0.0008 -0.00000 341 0.0144 -0.00000 342 0.0212 -0.00000 343 0.0227 -0.00000 344 0.0238 -0.00000 345 0.0257 -0.00000 346 0.0356 -0.00000 347 0.0389 -0.00000 348 0.0423 -0.00000 349 0.0474 -0.00000 350 0.0489 -0.00000 351 0.0508 -0.00000 352 0.0590 -0.00000 353 0.1299 -0.00000 354 0.3270 -0.00000 355 0.3273 -0.00000 356 0.3290 -0.00000 357 0.3570 -0.00000 358 0.3573 -0.00000 359 0.3582 -0.00000 360 0.4249 -0.00000 361 0.6834 -0.00000 362 0.6965 -0.00000 363 0.7266 -0.00000 364 1.5428 0.00000 365 1.8083 0.00000 366 1.8100 0.00000 367 1.8108 0.00000 368 1.8129 0.00000 369 1.8140 0.00000 370 1.8167 0.00000 371 2.0554 0.00000 372 2.0705 0.00000 373 2.1179 0.00000 374 2.1227 0.00000 375 2.1310 0.00000 376 2.1478 0.00000 377 2.1643 0.00000 378 2.1658 0.00000 379 2.2701 0.00000 380 2.3357 0.00000 381 2.3426 0.00000 382 2.3486 0.00000 383 2.3524 0.00000 384 2.3763 0.00000 385 2.4205 0.00000 386 2.4748 0.00000 387 2.4868 0.00000 388 2.4922 0.00000 389 2.8184 0.00000 390 2.8255 0.00000 391 2.8399 0.00000 392 3.3873 0.00000 393 3.4311 0.00000 394 3.4531 0.00000 395 3.4791 0.00000 396 3.5009 0.00000 397 3.5364 0.00000 398 3.9280 0.00000 399 4.3078 0.00000 400 4.3605 0.00000 401 4.4433 0.00000 402 4.4537 0.00000 403 4.5513 0.00000 404 4.7450 0.00000 405 5.0133 0.00000 406 5.1769 0.00000 407 5.2200 0.00000 408 5.2904 0.00000 409 5.3143 0.00000 410 5.3357 0.00000 411 5.3633 0.00000 412 5.3935 0.00000 413 5.4106 0.00000 414 5.5770 0.00000 415 5.6158 0.00000 416 5.6989 0.00000 417 5.7760 0.00000 418 5.7874 0.00000 419 5.8444 0.00000 420 5.8934 0.00000 421 5.9126 0.00000 422 5.9531 0.00000 423 6.1754 0.00000 424 6.2671 0.00000 425 6.3324 0.00000 426 6.3565 0.00000 427 6.3756 0.00000 428 6.3886 0.00000 429 6.4783 0.00000 430 6.5270 0.00000 431 6.6674 0.00000 432 6.7438 0.00000 433 6.7690 0.00000 434 6.7924 0.00000 435 6.8151 0.00000 436 6.8835 0.00000 437 6.9267 0.00000 438 7.0210 0.00000 439 7.0941 0.00000 440 7.1307 0.00000 441 7.1556 0.00000 442 7.1674 0.00000 443 7.2215 0.00000 444 7.3001 0.00000 445 7.3155 0.00000 446 7.3808 0.00000 447 7.4164 0.00000 448 7.4507 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -21.0754 1.00000 3 -20.8517 1.00000 4 -20.0817 1.00000 5 -11.0547 1.00000 6 -9.6186 1.00000 7 -9.3619 1.00000 8 -8.9375 1.00000 9 -8.8017 1.00000 10 -8.3271 1.00000 11 -8.3228 1.00000 12 -8.2570 1.00000 13 -7.6214 1.00000 14 -7.4375 1.00000 15 -7.4341 1.00000 16 -7.3067 1.00000 17 -7.1761 1.00000 18 -7.1124 1.00000 19 -7.1029 1.00000 20 -7.0982 1.00000 21 -7.0885 1.00000 22 -6.9310 1.00000 23 -6.9191 1.00000 24 -6.8750 1.00000 25 -6.8625 1.00000 26 -6.7628 1.00000 27 -6.7611 1.00000 28 -6.7264 1.00000 29 -6.7099 1.00000 30 -6.6945 1.00000 31 -6.6888 1.00000 32 -6.5926 1.00000 33 -6.5866 1.00000 34 -6.5520 1.00000 35 -6.4800 1.00000 36 -6.4781 1.00000 37 -6.4667 1.00000 38 -6.3827 1.00000 39 -6.3653 1.00000 40 -6.3601 1.00000 41 -6.3420 1.00000 42 -6.3316 1.00000 43 -6.3210 1.00000 44 -6.2277 1.00000 45 -6.2205 1.00000 46 -6.2102 1.00000 47 -6.1707 1.00000 48 -6.1183 1.00000 49 -6.1122 1.00000 50 -6.0517 1.00000 51 -6.0486 1.00000 52 -6.0336 1.00000 53 -6.0174 1.00000 54 -6.0064 1.00000 55 -5.9921 1.00000 56 -5.9873 1.00000 57 -5.9712 1.00000 58 -5.9577 1.00000 59 -5.9556 1.00000 60 -5.9489 1.00000 61 -5.9452 1.00000 62 -5.9436 1.00000 63 -5.9395 1.00000 64 -5.8667 1.00000 65 -5.8570 1.00000 66 -5.8208 1.00000 67 -5.7875 1.00000 68 -5.7757 1.00000 69 -5.7222 1.00000 70 -5.6937 1.00000 71 -5.6823 1.00000 72 -5.6126 1.00000 73 -5.6082 1.00000 74 -5.5967 1.00000 75 -5.5859 1.00000 76 -5.5324 1.00000 77 -5.5288 1.00000 78 -5.4349 1.00000 79 -5.4071 1.00000 80 -5.3668 1.00000 81 -5.2935 1.00000 82 -5.2759 1.00000 83 -5.2313 1.00000 84 -5.2276 1.00000 85 -5.1831 1.00000 86 -5.1695 1.00000 87 -5.1506 1.00000 88 -5.0790 1.00000 89 -5.0713 1.00000 90 -5.0567 1.00000 91 -5.0515 1.00000 92 -5.0126 1.00000 93 -5.0095 1.00000 94 -4.9882 1.00000 95 -4.9759 1.00000 96 -4.9434 1.00000 97 -4.8887 1.00000 98 -4.8852 1.00000 99 -4.8299 1.00000 100 -4.8230 1.00000 101 -4.7836 1.00000 102 -4.7794 1.00000 103 -4.7596 1.00000 104 -4.7500 1.00000 105 -4.7433 1.00000 106 -4.7081 1.00000 107 -4.7044 1.00000 108 -4.6319 1.00000 109 -4.6274 1.00000 110 -4.6012 1.00000 111 -4.5880 1.00000 112 -4.5616 1.00000 113 -4.5580 1.00000 114 -4.5120 1.00000 115 -4.5080 1.00000 116 -4.4758 1.00000 117 -4.3815 1.00000 118 -4.3726 1.00000 119 -4.3668 1.00000 120 -4.3318 1.00000 121 -4.3265 1.00000 122 -4.2680 1.00000 123 -4.2583 1.00000 124 -4.1884 1.00000 125 -4.1775 1.00000 126 -4.1687 1.00000 127 -4.1628 1.00000 128 -4.1486 1.00000 129 -4.1358 1.00000 130 -4.0884 1.00000 131 -4.0693 1.00000 132 -4.0611 1.00000 133 -4.0557 1.00000 134 -4.0510 1.00000 135 -4.0157 1.00000 136 -3.9959 1.00000 137 -3.9911 1.00000 138 -3.9761 1.00000 139 -3.9693 1.00000 140 -3.9438 1.00000 141 -3.9368 1.00000 142 -3.9166 1.00000 143 -3.8987 1.00000 144 -3.8818 1.00000 145 -3.8039 1.00000 146 -3.7845 1.00000 147 -3.7737 1.00000 148 -3.7617 1.00000 149 -3.7529 1.00000 150 -3.7434 1.00000 151 -3.7413 1.00000 152 -3.7203 1.00000 153 -3.7137 1.00000 154 -3.6756 1.00000 155 -3.6710 1.00000 156 -3.6559 1.00000 157 -3.6317 1.00000 158 -3.6253 1.00000 159 -3.5979 1.00000 160 -3.5886 1.00000 161 -3.5562 1.00000 162 -3.5500 1.00000 163 -3.5469 1.00000 164 -3.5384 1.00000 165 -3.5278 1.00000 166 -3.5177 1.00000 167 -3.4898 1.00000 168 -3.4860 1.00000 169 -3.4802 1.00000 170 -3.4319 1.00000 171 -3.4228 1.00000 172 -3.4163 1.00000 173 -3.4043 1.00000 174 -3.3893 1.00000 175 -3.3823 1.00000 176 -3.3757 1.00000 177 -3.3628 1.00000 178 -3.3531 1.00000 179 -3.3430 1.00000 180 -3.3261 1.00000 181 -3.2911 1.00000 182 -3.2650 1.00000 183 -3.2592 1.00000 184 -3.2446 1.00000 185 -3.2314 1.00000 186 -3.2291 1.00000 187 -3.2206 1.00000 188 -3.2053 1.00000 189 -3.1968 1.00000 190 -3.1910 1.00000 191 -3.1863 1.00000 192 -3.1821 1.00000 193 -3.1602 1.00000 194 -3.1555 1.00000 195 -3.1491 1.00000 196 -3.1407 1.00000 197 -3.0828 1.00000 198 -3.0665 1.00000 199 -3.0023 1.00000 200 -2.9856 1.00000 201 -2.9597 1.00000 202 -2.9098 1.00000 203 -2.8943 1.00000 204 -2.8875 1.00000 205 -2.8809 1.00000 206 -2.8601 1.00000 207 -2.8528 1.00000 208 -2.8245 1.00000 209 -2.7756 1.00000 210 -2.7694 1.00000 211 -2.7654 1.00000 212 -2.7588 1.00000 213 -2.7382 1.00000 214 -2.6238 1.00000 215 -2.6050 1.00000 216 -2.6044 1.00000 217 -2.5946 1.00000 218 -2.5778 1.00000 219 -2.5585 1.00000 220 -2.5191 1.00000 221 -2.4519 1.00000 222 -2.4345 1.00000 223 -2.4297 1.00000 224 -2.4244 1.00000 225 -2.4228 1.00000 226 -2.4196 1.00000 227 -2.4152 1.00000 228 -2.4066 1.00000 229 -2.3916 1.00000 230 -2.3802 1.00000 231 -2.3709 1.00000 232 -2.3551 1.00000 233 -2.3458 1.00000 234 -2.3288 1.00000 235 -2.3158 1.00000 236 -2.3082 1.00000 237 -2.2658 1.00000 238 -2.2230 1.00000 239 -2.2196 1.00000 240 -2.2056 1.00000 241 -2.1974 1.00000 242 -2.1633 1.00000 243 -2.1552 1.00000 244 -2.1149 1.00000 245 -2.0756 1.00000 246 -2.0423 1.00000 247 -2.0148 1.00000 248 -1.9904 1.00000 249 -1.9760 1.00000 250 -1.9651 1.00000 251 -1.9472 1.00000 252 -1.9341 1.00000 253 -1.8620 1.00000 254 -1.8445 1.00000 255 -1.8318 1.00000 256 -1.8029 1.00000 257 -1.7627 1.00000 258 -1.7583 1.00000 259 -1.6653 1.00000 260 -1.6547 1.00000 261 -1.6497 1.00000 262 -1.6301 1.00000 263 -1.6194 1.00000 264 -1.6106 1.00000 265 -1.6047 1.00000 266 -1.5638 1.00000 267 -1.5479 1.00000 268 -1.4828 1.00000 269 -1.4643 1.00000 270 -1.4475 1.00000 271 -1.4422 1.00000 272 -1.4377 1.00000 273 -1.4240 1.00000 274 -1.3947 1.00000 275 -1.3742 1.00000 276 -1.3673 1.00000 277 -1.3632 1.00000 278 -1.3556 1.00000 279 -1.3512 1.00000 280 -1.3407 1.00000 281 -1.3218 1.00000 282 -1.3147 1.00000 283 -1.2919 1.00000 284 -1.2693 1.00000 285 -1.2606 1.00000 286 -1.2310 1.00000 287 -1.2273 1.00000 288 -1.2028 1.00000 289 -1.1879 1.00000 290 -1.1565 1.00000 291 -1.1495 1.00000 292 -1.1064 1.00000 293 -1.0921 1.00000 294 -1.0910 1.00000 295 -1.0864 1.00000 296 -1.0785 1.00000 297 -1.0410 1.00000 298 -0.9293 1.00000 299 -0.9259 1.00000 300 -0.8830 1.00000 301 -0.8766 1.00000 302 -0.8650 1.00000 303 -0.8611 1.00000 304 -0.8263 1.00000 305 -0.8144 1.00000 306 -0.7936 1.00000 307 -0.7592 1.00000 308 -0.7502 1.00000 309 -0.7326 1.00000 310 -0.7014 1.00000 311 -0.6866 1.00000 312 -0.6822 1.00000 313 -0.6733 1.00000 314 -0.6343 1.00000 315 -0.6227 1.00000 316 -0.6187 1.00000 317 -0.5800 1.00000 318 -0.5690 1.00000 319 -0.5631 1.00000 320 -0.5474 1.00000 321 -0.5065 1.00000 322 -0.4935 1.00000 323 -0.4677 1.00000 324 -0.4644 1.00000 325 -0.4460 1.00000 326 -0.4412 1.00000 327 -0.4375 1.00000 328 -0.4249 1.00001 329 -0.4203 1.00002 330 -0.3915 1.00051 331 -0.3845 1.00099 332 -0.3763 1.00203 333 -0.3736 1.00252 334 -0.3725 1.00276 335 -0.3602 1.00679 336 -0.3437 1.01770 337 -0.2690 0.68480 338 -0.2493 0.35822 339 -0.2454 0.29779 340 -0.2419 0.24514 341 -0.1915 -0.03408 342 -0.1850 -0.02963 343 -0.1798 -0.02494 344 -0.1765 -0.02194 345 -0.1718 -0.01771 346 -0.1700 -0.01623 347 -0.1425 -0.00264 348 -0.1405 -0.00226 349 -0.0186 -0.00000 350 0.0175 -0.00000 351 0.0199 -0.00000 352 0.0467 -0.00000 353 0.0503 -0.00000 354 0.0767 -0.00000 355 0.0813 -0.00000 356 0.0924 -0.00000 357 0.2897 -0.00000 358 0.3978 -0.00000 359 0.4183 -0.00000 360 0.4206 -0.00000 361 0.5215 -0.00000 362 0.5559 -0.00000 363 0.5998 -0.00000 364 0.6091 -0.00000 365 0.6636 -0.00000 366 1.2214 0.00000 367 1.3451 0.00000 368 1.3607 0.00000 369 1.4423 0.00000 370 1.4690 0.00000 371 1.5896 0.00000 372 1.6286 0.00000 373 1.7121 0.00000 374 1.7287 0.00000 375 1.7547 0.00000 376 1.8377 0.00000 377 1.8860 0.00000 378 2.0584 0.00000 379 2.0702 0.00000 380 2.2423 0.00000 381 2.2524 0.00000 382 2.6924 0.00000 383 2.7067 0.00000 384 2.7437 0.00000 385 2.7783 0.00000 386 2.9283 0.00000 387 3.0260 0.00000 388 3.2711 0.00000 389 3.2748 0.00000 390 3.3120 0.00000 391 3.3203 0.00000 392 3.6913 0.00000 393 3.7173 0.00000 394 3.8443 0.00000 395 3.9341 0.00000 396 3.9792 0.00000 397 4.0555 0.00000 398 4.0645 0.00000 399 4.1968 0.00000 400 4.2127 0.00000 401 4.5188 0.00000 402 4.8553 0.00000 403 5.0036 0.00000 404 5.0106 0.00000 405 5.1157 0.00000 406 5.1923 0.00000 407 5.2455 0.00000 408 5.3362 0.00000 409 5.3510 0.00000 410 5.4071 0.00000 411 5.4569 0.00000 412 5.5080 0.00000 413 5.5920 0.00000 414 5.6660 0.00000 415 5.7078 0.00000 416 5.7179 0.00000 417 5.8020 0.00000 418 5.8661 0.00000 419 5.8958 0.00000 420 5.9222 0.00000 421 5.9393 0.00000 422 5.9401 0.00000 423 5.9570 0.00000 424 5.9741 0.00000 425 6.0112 0.00000 426 6.0305 0.00000 427 6.0719 0.00000 428 6.2159 0.00000 429 6.2843 0.00000 430 6.3903 0.00000 431 6.4261 0.00000 432 6.4909 0.00000 433 6.5742 0.00000 434 6.6366 0.00000 435 6.6699 0.00000 436 6.7060 0.00000 437 6.7302 0.00000 438 6.7467 0.00000 439 6.7926 0.00000 440 6.8043 0.00000 441 6.8568 0.00000 442 6.8967 0.00000 443 6.9193 0.00000 444 6.9428 0.00000 445 7.0222 0.00000 446 7.0915 0.00000 447 7.1657 0.00000 448 7.2666 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -21.0754 1.00000 3 -20.8518 1.00000 4 -20.0817 1.00000 5 -11.0547 1.00000 6 -9.6187 1.00000 7 -9.3619 1.00000 8 -8.9350 1.00000 9 -8.8047 1.00000 10 -8.3252 1.00000 11 -8.3234 1.00000 12 -8.2575 1.00000 13 -7.6224 1.00000 14 -7.4373 1.00000 15 -7.4346 1.00000 16 -7.3063 1.00000 17 -7.1750 1.00000 18 -7.1052 1.00000 19 -7.1016 1.00000 20 -7.0992 1.00000 21 -7.0922 1.00000 22 -6.9335 1.00000 23 -6.9189 1.00000 24 -6.8810 1.00000 25 -6.8600 1.00000 26 -6.7650 1.00000 27 -6.7609 1.00000 28 -6.7271 1.00000 29 -6.7040 1.00000 30 -6.6944 1.00000 31 -6.6893 1.00000 32 -6.5945 1.00000 33 -6.5836 1.00000 34 -6.5504 1.00000 35 -6.4802 1.00000 36 -6.4778 1.00000 37 -6.4637 1.00000 38 -6.3825 1.00000 39 -6.3651 1.00000 40 -6.3601 1.00000 41 -6.3449 1.00000 42 -6.3321 1.00000 43 -6.3201 1.00000 44 -6.2258 1.00000 45 -6.2207 1.00000 46 -6.2069 1.00000 47 -6.1684 1.00000 48 -6.1333 1.00000 49 -6.1095 1.00000 50 -6.0603 1.00000 51 -6.0498 1.00000 52 -6.0344 1.00000 53 -6.0191 1.00000 54 -6.0048 1.00000 55 -5.9915 1.00000 56 -5.9840 1.00000 57 -5.9714 1.00000 58 -5.9607 1.00000 59 -5.9569 1.00000 60 -5.9526 1.00000 61 -5.9431 1.00000 62 -5.9409 1.00000 63 -5.9378 1.00000 64 -5.8711 1.00000 65 -5.8562 1.00000 66 -5.8067 1.00000 67 -5.7892 1.00000 68 -5.7681 1.00000 69 -5.7241 1.00000 70 -5.6991 1.00000 71 -5.6838 1.00000 72 -5.6186 1.00000 73 -5.6077 1.00000 74 -5.5964 1.00000 75 -5.5917 1.00000 76 -5.5315 1.00000 77 -5.5302 1.00000 78 -5.4392 1.00000 79 -5.4077 1.00000 80 -5.3617 1.00000 81 -5.2916 1.00000 82 -5.2737 1.00000 83 -5.2322 1.00000 84 -5.2270 1.00000 85 -5.1820 1.00000 86 -5.1762 1.00000 87 -5.1447 1.00000 88 -5.0795 1.00000 89 -5.0703 1.00000 90 -5.0553 1.00000 91 -5.0492 1.00000 92 -5.0124 1.00000 93 -5.0098 1.00000 94 -4.9865 1.00000 95 -4.9782 1.00000 96 -4.9401 1.00000 97 -4.8896 1.00000 98 -4.8852 1.00000 99 -4.8304 1.00000 100 -4.8242 1.00000 101 -4.7821 1.00000 102 -4.7784 1.00000 103 -4.7573 1.00000 104 -4.7484 1.00000 105 -4.7459 1.00000 106 -4.7064 1.00000 107 -4.7019 1.00000 108 -4.6299 1.00000 109 -4.6278 1.00000 110 -4.5972 1.00000 111 -4.5908 1.00000 112 -4.5651 1.00000 113 -4.5578 1.00000 114 -4.5119 1.00000 115 -4.5089 1.00000 116 -4.4770 1.00000 117 -4.3759 1.00000 118 -4.3720 1.00000 119 -4.3678 1.00000 120 -4.3321 1.00000 121 -4.3271 1.00000 122 -4.2701 1.00000 123 -4.2612 1.00000 124 -4.1953 1.00000 125 -4.1757 1.00000 126 -4.1711 1.00000 127 -4.1677 1.00000 128 -4.1403 1.00000 129 -4.1329 1.00000 130 -4.0789 1.00000 131 -4.0741 1.00000 132 -4.0613 1.00000 133 -4.0591 1.00000 134 -4.0488 1.00000 135 -4.0241 1.00000 136 -4.0040 1.00000 137 -3.9879 1.00000 138 -3.9797 1.00000 139 -3.9685 1.00000 140 -3.9406 1.00000 141 -3.9354 1.00000 142 -3.9129 1.00000 143 -3.8921 1.00000 144 -3.8733 1.00000 145 -3.8105 1.00000 146 -3.7807 1.00000 147 -3.7659 1.00000 148 -3.7605 1.00000 149 -3.7546 1.00000 150 -3.7448 1.00000 151 -3.7384 1.00000 152 -3.7263 1.00000 153 -3.7058 1.00000 154 -3.6721 1.00000 155 -3.6626 1.00000 156 -3.6534 1.00000 157 -3.6304 1.00000 158 -3.6221 1.00000 159 -3.6028 1.00000 160 -3.5877 1.00000 161 -3.5582 1.00000 162 -3.5494 1.00000 163 -3.5446 1.00000 164 -3.5391 1.00000 165 -3.5215 1.00000 166 -3.5126 1.00000 167 -3.4980 1.00000 168 -3.4881 1.00000 169 -3.4798 1.00000 170 -3.4305 1.00000 171 -3.4256 1.00000 172 -3.4126 1.00000 173 -3.3976 1.00000 174 -3.3938 1.00000 175 -3.3845 1.00000 176 -3.3717 1.00000 177 -3.3611 1.00000 178 -3.3505 1.00000 179 -3.3454 1.00000 180 -3.3293 1.00000 181 -3.2936 1.00000 182 -3.2688 1.00000 183 -3.2602 1.00000 184 -3.2455 1.00000 185 -3.2389 1.00000 186 -3.2294 1.00000 187 -3.2110 1.00000 188 -3.2054 1.00000 189 -3.1991 1.00000 190 -3.1904 1.00000 191 -3.1866 1.00000 192 -3.1824 1.00000 193 -3.1668 1.00000 194 -3.1568 1.00000 195 -3.1509 1.00000 196 -3.1350 1.00000 197 -3.0911 1.00000 198 -3.0818 1.00000 199 -2.9928 1.00000 200 -2.9845 1.00000 201 -2.9716 1.00000 202 -2.9078 1.00000 203 -2.9008 1.00000 204 -2.8866 1.00000 205 -2.8815 1.00000 206 -2.8607 1.00000 207 -2.8567 1.00000 208 -2.8302 1.00000 209 -2.7765 1.00000 210 -2.7709 1.00000 211 -2.7654 1.00000 212 -2.7574 1.00000 213 -2.7288 1.00000 214 -2.6150 1.00000 215 -2.6092 1.00000 216 -2.6000 1.00000 217 -2.5935 1.00000 218 -2.5875 1.00000 219 -2.5615 1.00000 220 -2.5266 1.00000 221 -2.4605 1.00000 222 -2.4350 1.00000 223 -2.4327 1.00000 224 -2.4269 1.00000 225 -2.4237 1.00000 226 -2.4195 1.00000 227 -2.4140 1.00000 228 -2.4104 1.00000 229 -2.3928 1.00000 230 -2.3853 1.00000 231 -2.3628 1.00000 232 -2.3562 1.00000 233 -2.3427 1.00000 234 -2.3212 1.00000 235 -2.3157 1.00000 236 -2.2951 1.00000 237 -2.2775 1.00000 238 -2.2228 1.00000 239 -2.2150 1.00000 240 -2.2093 1.00000 241 -2.2060 1.00000 242 -2.1650 1.00000 243 -2.1516 1.00000 244 -2.0945 1.00000 245 -2.0571 1.00000 246 -2.0388 1.00000 247 -2.0153 1.00000 248 -1.9945 1.00000 249 -1.9814 1.00000 250 -1.9649 1.00000 251 -1.9474 1.00000 252 -1.9356 1.00000 253 -1.8621 1.00000 254 -1.8516 1.00000 255 -1.8341 1.00000 256 -1.8190 1.00000 257 -1.7614 1.00000 258 -1.7567 1.00000 259 -1.6691 1.00000 260 -1.6559 1.00000 261 -1.6502 1.00000 262 -1.6292 1.00000 263 -1.6207 1.00000 264 -1.6100 1.00000 265 -1.5978 1.00000 266 -1.5641 1.00000 267 -1.5445 1.00000 268 -1.4774 1.00000 269 -1.4635 1.00000 270 -1.4453 1.00000 271 -1.4405 1.00000 272 -1.4318 1.00000 273 -1.4230 1.00000 274 -1.3943 1.00000 275 -1.3849 1.00000 276 -1.3669 1.00000 277 -1.3621 1.00000 278 -1.3578 1.00000 279 -1.3533 1.00000 280 -1.3405 1.00000 281 -1.3198 1.00000 282 -1.3173 1.00000 283 -1.2923 1.00000 284 -1.2824 1.00000 285 -1.2571 1.00000 286 -1.2357 1.00000 287 -1.2273 1.00000 288 -1.2027 1.00000 289 -1.1898 1.00000 290 -1.1564 1.00000 291 -1.1482 1.00000 292 -1.1091 1.00000 293 -1.0911 1.00000 294 -1.0899 1.00000 295 -1.0816 1.00000 296 -1.0773 1.00000 297 -1.0518 1.00000 298 -0.9300 1.00000 299 -0.9251 1.00000 300 -0.8887 1.00000 301 -0.8767 1.00000 302 -0.8668 1.00000 303 -0.8556 1.00000 304 -0.8176 1.00000 305 -0.8152 1.00000 306 -0.7901 1.00000 307 -0.7585 1.00000 308 -0.7495 1.00000 309 -0.7349 1.00000 310 -0.6963 1.00000 311 -0.6882 1.00000 312 -0.6806 1.00000 313 -0.6662 1.00000 314 -0.6338 1.00000 315 -0.6218 1.00000 316 -0.6172 1.00000 317 -0.5802 1.00000 318 -0.5664 1.00000 319 -0.5647 1.00000 320 -0.5472 1.00000 321 -0.5069 1.00000 322 -0.4964 1.00000 323 -0.4706 1.00000 324 -0.4672 1.00000 325 -0.4439 1.00000 326 -0.4400 1.00000 327 -0.4357 1.00000 328 -0.4256 1.00001 329 -0.4158 1.00004 330 -0.3924 1.00047 331 -0.3866 1.00081 332 -0.3797 1.00151 333 -0.3742 1.00241 334 -0.3639 1.00528 335 -0.3584 1.00769 336 -0.3399 1.02114 337 -0.2692 0.68833 338 -0.2495 0.36281 339 -0.2462 0.30974 340 -0.2414 0.23813 341 -0.1920 -0.03436 342 -0.1846 -0.02927 343 -0.1808 -0.02588 344 -0.1760 -0.02145 345 -0.1746 -0.02018 346 -0.1712 -0.01717 347 -0.1424 -0.00262 348 -0.1400 -0.00215 349 -0.0144 -0.00000 350 0.0109 -0.00000 351 0.0207 -0.00000 352 0.0492 -0.00000 353 0.0507 -0.00000 354 0.0780 -0.00000 355 0.0833 -0.00000 356 0.0927 -0.00000 357 0.2865 -0.00000 358 0.3997 -0.00000 359 0.4185 -0.00000 360 0.4204 -0.00000 361 0.5241 -0.00000 362 0.5520 -0.00000 363 0.6012 -0.00000 364 0.6159 -0.00000 365 0.6724 -0.00000 366 1.2250 0.00000 367 1.3459 0.00000 368 1.3611 0.00000 369 1.4439 0.00000 370 1.5099 0.00000 371 1.5425 0.00000 372 1.6345 0.00000 373 1.7008 0.00000 374 1.7271 0.00000 375 1.7338 0.00000 376 1.8359 0.00000 377 1.9097 0.00000 378 2.0531 0.00000 379 2.0693 0.00000 380 2.2390 0.00000 381 2.2498 0.00000 382 2.6842 0.00000 383 2.7156 0.00000 384 2.7480 0.00000 385 2.7807 0.00000 386 2.9230 0.00000 387 3.0162 0.00000 388 3.2699 0.00000 389 3.2753 0.00000 390 3.2971 0.00000 391 3.3355 0.00000 392 3.6800 0.00000 393 3.7451 0.00000 394 3.8467 0.00000 395 3.9233 0.00000 396 3.9873 0.00000 397 4.0520 0.00000 398 4.0741 0.00000 399 4.1908 0.00000 400 4.2218 0.00000 401 4.4789 0.00000 402 4.9033 0.00000 403 5.0020 0.00000 404 5.0106 0.00000 405 5.1173 0.00000 406 5.1987 0.00000 407 5.2355 0.00000 408 5.3362 0.00000 409 5.3457 0.00000 410 5.4110 0.00000 411 5.4495 0.00000 412 5.4733 0.00000 413 5.5282 0.00000 414 5.6814 0.00000 415 5.7078 0.00000 416 5.7292 0.00000 417 5.8198 0.00000 418 5.8626 0.00000 419 5.8837 0.00000 420 5.9033 0.00000 421 5.9386 0.00000 422 5.9463 0.00000 423 5.9527 0.00000 424 5.9898 0.00000 425 6.0201 0.00000 426 6.0623 0.00000 427 6.0887 0.00000 428 6.2317 0.00000 429 6.2911 0.00000 430 6.3804 0.00000 431 6.4432 0.00000 432 6.4846 0.00000 433 6.5242 0.00000 434 6.6183 0.00000 435 6.6837 0.00000 436 6.7129 0.00000 437 6.7366 0.00000 438 6.7495 0.00000 439 6.7856 0.00000 440 6.8118 0.00000 441 6.8529 0.00000 442 6.9043 0.00000 443 6.9197 0.00000 444 6.9497 0.00000 445 7.0000 0.00000 446 7.0604 0.00000 447 7.1228 0.00000 448 7.1772 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -21.0754 1.00000 3 -20.8516 1.00000 4 -20.0817 1.00000 5 -11.0546 1.00000 6 -9.6193 1.00000 7 -9.3620 1.00000 8 -8.9361 1.00000 9 -8.8025 1.00000 10 -8.3252 1.00000 11 -8.3240 1.00000 12 -8.2570 1.00000 13 -7.6222 1.00000 14 -7.4348 1.00000 15 -7.4339 1.00000 16 -7.3112 1.00000 17 -7.1737 1.00000 18 -7.1076 1.00000 19 -7.1039 1.00000 20 -7.0975 1.00000 21 -7.0955 1.00000 22 -6.9231 1.00000 23 -6.9192 1.00000 24 -6.8873 1.00000 25 -6.8612 1.00000 26 -6.7665 1.00000 27 -6.7596 1.00000 28 -6.7256 1.00000 29 -6.7040 1.00000 30 -6.6931 1.00000 31 -6.6892 1.00000 32 -6.5955 1.00000 33 -6.5884 1.00000 34 -6.5480 1.00000 35 -6.4806 1.00000 36 -6.4788 1.00000 37 -6.4643 1.00000 38 -6.3743 1.00000 39 -6.3695 1.00000 40 -6.3618 1.00000 41 -6.3435 1.00000 42 -6.3342 1.00000 43 -6.3137 1.00000 44 -6.2275 1.00000 45 -6.2235 1.00000 46 -6.2014 1.00000 47 -6.1579 1.00000 48 -6.1395 1.00000 49 -6.1125 1.00000 50 -6.0486 1.00000 51 -6.0458 1.00000 52 -6.0415 1.00000 53 -6.0184 1.00000 54 -6.0064 1.00000 55 -5.9972 1.00000 56 -5.9750 1.00000 57 -5.9664 1.00000 58 -5.9621 1.00000 59 -5.9574 1.00000 60 -5.9555 1.00000 61 -5.9441 1.00000 62 -5.9418 1.00000 63 -5.9388 1.00000 64 -5.8757 1.00000 65 -5.8616 1.00000 66 -5.8114 1.00000 67 -5.7886 1.00000 68 -5.7685 1.00000 69 -5.7239 1.00000 70 -5.7021 1.00000 71 -5.6819 1.00000 72 -5.6154 1.00000 73 -5.6050 1.00000 74 -5.5989 1.00000 75 -5.5843 1.00000 76 -5.5344 1.00000 77 -5.5335 1.00000 78 -5.4397 1.00000 79 -5.4062 1.00000 80 -5.3609 1.00000 81 -5.2915 1.00000 82 -5.2782 1.00000 83 -5.2293 1.00000 84 -5.2191 1.00000 85 -5.1776 1.00000 86 -5.1747 1.00000 87 -5.1534 1.00000 88 -5.0790 1.00000 89 -5.0705 1.00000 90 -5.0572 1.00000 91 -5.0457 1.00000 92 -5.0156 1.00000 93 -5.0093 1.00000 94 -4.9823 1.00000 95 -4.9762 1.00000 96 -4.9525 1.00000 97 -4.8899 1.00000 98 -4.8824 1.00000 99 -4.8302 1.00000 100 -4.8177 1.00000 101 -4.7832 1.00000 102 -4.7774 1.00000 103 -4.7572 1.00000 104 -4.7486 1.00000 105 -4.7421 1.00000 106 -4.7147 1.00000 107 -4.7051 1.00000 108 -4.6308 1.00000 109 -4.6260 1.00000 110 -4.6006 1.00000 111 -4.5957 1.00000 112 -4.5650 1.00000 113 -4.5519 1.00000 114 -4.5119 1.00000 115 -4.5080 1.00000 116 -4.4754 1.00000 117 -4.3832 1.00000 118 -4.3745 1.00000 119 -4.3732 1.00000 120 -4.3335 1.00000 121 -4.3241 1.00000 122 -4.2668 1.00000 123 -4.2540 1.00000 124 -4.1940 1.00000 125 -4.1768 1.00000 126 -4.1669 1.00000 127 -4.1593 1.00000 128 -4.1377 1.00000 129 -4.1292 1.00000 130 -4.0868 1.00000 131 -4.0623 1.00000 132 -4.0596 1.00000 133 -4.0545 1.00000 134 -4.0470 1.00000 135 -4.0282 1.00000 136 -3.9964 1.00000 137 -3.9905 1.00000 138 -3.9809 1.00000 139 -3.9732 1.00000 140 -3.9468 1.00000 141 -3.9425 1.00000 142 -3.9164 1.00000 143 -3.8884 1.00000 144 -3.8816 1.00000 145 -3.8021 1.00000 146 -3.7731 1.00000 147 -3.7668 1.00000 148 -3.7580 1.00000 149 -3.7515 1.00000 150 -3.7431 1.00000 151 -3.7409 1.00000 152 -3.7157 1.00000 153 -3.6976 1.00000 154 -3.6708 1.00000 155 -3.6690 1.00000 156 -3.6526 1.00000 157 -3.6365 1.00000 158 -3.6322 1.00000 159 -3.6016 1.00000 160 -3.5931 1.00000 161 -3.5641 1.00000 162 -3.5563 1.00000 163 -3.5484 1.00000 164 -3.5430 1.00000 165 -3.5300 1.00000 166 -3.5164 1.00000 167 -3.5081 1.00000 168 -3.4917 1.00000 169 -3.4861 1.00000 170 -3.4335 1.00000 171 -3.4258 1.00000 172 -3.4190 1.00000 173 -3.4075 1.00000 174 -3.3958 1.00000 175 -3.3823 1.00000 176 -3.3757 1.00000 177 -3.3658 1.00000 178 -3.3552 1.00000 179 -3.3467 1.00000 180 -3.3335 1.00000 181 -3.2909 1.00000 182 -3.2724 1.00000 183 -3.2622 1.00000 184 -3.2454 1.00000 185 -3.2320 1.00000 186 -3.2282 1.00000 187 -3.2108 1.00000 188 -3.1973 1.00000 189 -3.1893 1.00000 190 -3.1873 1.00000 191 -3.1729 1.00000 192 -3.1708 1.00000 193 -3.1635 1.00000 194 -3.1582 1.00000 195 -3.1475 1.00000 196 -3.1294 1.00000 197 -3.0913 1.00000 198 -3.0796 1.00000 199 -2.9988 1.00000 200 -2.9835 1.00000 201 -2.9685 1.00000 202 -2.9094 1.00000 203 -2.8952 1.00000 204 -2.8882 1.00000 205 -2.8759 1.00000 206 -2.8700 1.00000 207 -2.8560 1.00000 208 -2.8280 1.00000 209 -2.7783 1.00000 210 -2.7756 1.00000 211 -2.7640 1.00000 212 -2.7577 1.00000 213 -2.7223 1.00000 214 -2.6292 1.00000 215 -2.6126 1.00000 216 -2.6027 1.00000 217 -2.5931 1.00000 218 -2.5754 1.00000 219 -2.5492 1.00000 220 -2.5335 1.00000 221 -2.4635 1.00000 222 -2.4367 1.00000 223 -2.4329 1.00000 224 -2.4249 1.00000 225 -2.4224 1.00000 226 -2.4195 1.00000 227 -2.4141 1.00000 228 -2.4054 1.00000 229 -2.3984 1.00000 230 -2.3828 1.00000 231 -2.3653 1.00000 232 -2.3565 1.00000 233 -2.3492 1.00000 234 -2.3177 1.00000 235 -2.3125 1.00000 236 -2.2958 1.00000 237 -2.2752 1.00000 238 -2.2255 1.00000 239 -2.2155 1.00000 240 -2.2099 1.00000 241 -2.1881 1.00000 242 -2.1639 1.00000 243 -2.1449 1.00000 244 -2.1141 1.00000 245 -2.0528 1.00000 246 -2.0419 1.00000 247 -2.0114 1.00000 248 -1.9967 1.00000 249 -1.9704 1.00000 250 -1.9599 1.00000 251 -1.9550 1.00000 252 -1.9375 1.00000 253 -1.8604 1.00000 254 -1.8539 1.00000 255 -1.8294 1.00000 256 -1.8204 1.00000 257 -1.7589 1.00000 258 -1.7559 1.00000 259 -1.6719 1.00000 260 -1.6598 1.00000 261 -1.6561 1.00000 262 -1.6300 1.00000 263 -1.6248 1.00000 264 -1.6091 1.00000 265 -1.5973 1.00000 266 -1.5653 1.00000 267 -1.5342 1.00000 268 -1.4753 1.00000 269 -1.4557 1.00000 270 -1.4504 1.00000 271 -1.4441 1.00000 272 -1.4341 1.00000 273 -1.4300 1.00000 274 -1.3920 1.00000 275 -1.3850 1.00000 276 -1.3685 1.00000 277 -1.3608 1.00000 278 -1.3569 1.00000 279 -1.3454 1.00000 280 -1.3440 1.00000 281 -1.3193 1.00000 282 -1.3120 1.00000 283 -1.2977 1.00000 284 -1.2779 1.00000 285 -1.2552 1.00000 286 -1.2396 1.00000 287 -1.2219 1.00000 288 -1.2087 1.00000 289 -1.1847 1.00000 290 -1.1556 1.00000 291 -1.1486 1.00000 292 -1.1039 1.00000 293 -1.0935 1.00000 294 -1.0888 1.00000 295 -1.0824 1.00000 296 -1.0738 1.00000 297 -1.0531 1.00000 298 -0.9281 1.00000 299 -0.9201 1.00000 300 -0.9104 1.00000 301 -0.8771 1.00000 302 -0.8683 1.00000 303 -0.8627 1.00000 304 -0.8189 1.00000 305 -0.8135 1.00000 306 -0.7893 1.00000 307 -0.7598 1.00000 308 -0.7487 1.00000 309 -0.7327 1.00000 310 -0.6998 1.00000 311 -0.6862 1.00000 312 -0.6841 1.00000 313 -0.6600 1.00000 314 -0.6343 1.00000 315 -0.6229 1.00000 316 -0.6190 1.00000 317 -0.5771 1.00000 318 -0.5692 1.00000 319 -0.5626 1.00000 320 -0.5504 1.00000 321 -0.5107 1.00000 322 -0.4929 1.00000 323 -0.4684 1.00000 324 -0.4656 1.00000 325 -0.4490 1.00000 326 -0.4406 1.00000 327 -0.4386 1.00000 328 -0.4256 1.00001 329 -0.4201 1.00002 330 -0.3896 1.00062 331 -0.3836 1.00108 332 -0.3788 1.00164 333 -0.3733 1.00258 334 -0.3656 1.00467 335 -0.3543 1.00995 336 -0.3378 1.02303 337 -0.2610 0.55479 338 -0.2468 0.31922 339 -0.2432 0.26523 340 -0.2366 0.17517 341 -0.1881 -0.03203 342 -0.1827 -0.02762 343 -0.1757 -0.02119 344 -0.1732 -0.01892 345 -0.1703 -0.01643 346 -0.1690 -0.01540 347 -0.1415 -0.00244 348 -0.1404 -0.00223 349 -0.0035 -0.00000 350 0.0150 -0.00000 351 0.0202 -0.00000 352 0.0421 -0.00000 353 0.0441 -0.00000 354 0.0728 -0.00000 355 0.0758 -0.00000 356 0.0925 -0.00000 357 0.2825 -0.00000 358 0.4055 -0.00000 359 0.4178 -0.00000 360 0.4210 -0.00000 361 0.5196 -0.00000 362 0.5490 -0.00000 363 0.6019 -0.00000 364 0.6115 -0.00000 365 0.6735 -0.00000 366 1.2279 0.00000 367 1.3556 0.00000 368 1.3569 0.00000 369 1.4178 0.00000 370 1.4945 0.00000 371 1.5705 0.00000 372 1.6537 0.00000 373 1.6970 0.00000 374 1.7265 0.00000 375 1.7335 0.00000 376 1.8362 0.00000 377 1.9228 0.00000 378 2.0511 0.00000 379 2.0561 0.00000 380 2.2355 0.00000 381 2.2416 0.00000 382 2.6882 0.00000 383 2.7211 0.00000 384 2.7531 0.00000 385 2.7611 0.00000 386 2.9124 0.00000 387 3.0201 0.00000 388 3.2685 0.00000 389 3.2781 0.00000 390 3.2896 0.00000 391 3.3353 0.00000 392 3.6845 0.00000 393 3.7680 0.00000 394 3.7868 0.00000 395 3.9206 0.00000 396 3.9919 0.00000 397 4.0465 0.00000 398 4.0578 0.00000 399 4.2017 0.00000 400 4.2271 0.00000 401 4.5148 0.00000 402 4.8595 0.00000 403 5.0070 0.00000 404 5.0117 0.00000 405 5.1753 0.00000 406 5.2074 0.00000 407 5.2551 0.00000 408 5.3418 0.00000 409 5.3540 0.00000 410 5.3844 0.00000 411 5.4288 0.00000 412 5.4790 0.00000 413 5.5366 0.00000 414 5.6785 0.00000 415 5.7000 0.00000 416 5.7210 0.00000 417 5.8010 0.00000 418 5.8725 0.00000 419 5.8841 0.00000 420 5.9175 0.00000 421 5.9376 0.00000 422 5.9474 0.00000 423 5.9499 0.00000 424 5.9761 0.00000 425 6.0050 0.00000 426 6.0527 0.00000 427 6.1445 0.00000 428 6.1971 0.00000 429 6.2661 0.00000 430 6.3617 0.00000 431 6.4411 0.00000 432 6.5401 0.00000 433 6.5771 0.00000 434 6.6246 0.00000 435 6.6692 0.00000 436 6.6748 0.00000 437 6.7271 0.00000 438 6.7519 0.00000 439 6.7634 0.00000 440 6.8217 0.00000 441 6.8500 0.00000 442 6.8859 0.00000 443 6.9209 0.00000 444 6.9601 0.00000 445 7.0291 0.00000 446 7.0973 0.00000 447 7.1655 0.00000 448 7.2638 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -21.0754 1.00000 3 -20.8518 1.00000 4 -20.0817 1.00000 5 -11.0547 1.00000 6 -9.3714 1.00000 7 -9.1582 1.00000 8 -9.1467 1.00000 9 -9.1410 1.00000 10 -8.8026 1.00000 11 -7.8253 1.00000 12 -7.8093 1.00000 13 -7.8040 1.00000 14 -7.4542 1.00000 15 -7.4527 1.00000 16 -7.4501 1.00000 17 -7.0077 1.00000 18 -6.9864 1.00000 19 -6.9810 1.00000 20 -6.9797 1.00000 21 -6.9737 1.00000 22 -6.9695 1.00000 23 -6.9296 1.00000 24 -6.7601 1.00000 25 -6.7135 1.00000 26 -6.6969 1.00000 27 -6.6790 1.00000 28 -6.6730 1.00000 29 -6.6707 1.00000 30 -6.6241 1.00000 31 -6.6187 1.00000 32 -6.6156 1.00000 33 -6.6128 1.00000 34 -6.6108 1.00000 35 -6.6079 1.00000 36 -6.6005 1.00000 37 -6.4863 1.00000 38 -6.4722 1.00000 39 -6.4659 1.00000 40 -6.4637 1.00000 41 -6.4615 1.00000 42 -6.4568 1.00000 43 -6.4203 1.00000 44 -6.4166 1.00000 45 -6.4097 1.00000 46 -6.3222 1.00000 47 -6.1777 1.00000 48 -6.1722 1.00000 49 -6.1693 1.00000 50 -6.1669 1.00000 51 -6.1631 1.00000 52 -6.1623 1.00000 53 -6.0519 1.00000 54 -6.0438 1.00000 55 -6.0402 1.00000 56 -6.0184 1.00000 57 -5.9790 1.00000 58 -5.9742 1.00000 59 -5.9703 1.00000 60 -5.9651 1.00000 61 -5.9568 1.00000 62 -5.8168 1.00000 63 -5.6958 1.00000 64 -5.6912 1.00000 65 -5.6847 1.00000 66 -5.6714 1.00000 67 -5.6668 1.00000 68 -5.6639 1.00000 69 -5.6604 1.00000 70 -5.6573 1.00000 71 -5.6470 1.00000 72 -5.6361 1.00000 73 -5.6261 1.00000 74 -5.6176 1.00000 75 -5.5406 1.00000 76 -5.5351 1.00000 77 -5.5234 1.00000 78 -5.5219 1.00000 79 -5.5205 1.00000 80 -5.5182 1.00000 81 -5.4299 1.00000 82 -5.3996 1.00000 83 -5.3927 1.00000 84 -5.3332 1.00000 85 -5.1866 1.00000 86 -5.1801 1.00000 87 -5.1672 1.00000 88 -5.0620 1.00000 89 -5.0554 1.00000 90 -5.0502 1.00000 91 -5.0471 1.00000 92 -5.0447 1.00000 93 -5.0358 1.00000 94 -5.0286 1.00000 95 -5.0237 1.00000 96 -5.0203 1.00000 97 -5.0045 1.00000 98 -4.9951 1.00000 99 -4.9035 1.00000 100 -4.9027 1.00000 101 -4.9004 1.00000 102 -4.7952 1.00000 103 -4.7163 1.00000 104 -4.7133 1.00000 105 -4.7020 1.00000 106 -4.7006 1.00000 107 -4.6956 1.00000 108 -4.6878 1.00000 109 -4.6776 1.00000 110 -4.5644 1.00000 111 -4.5544 1.00000 112 -4.5511 1.00000 113 -4.4506 1.00000 114 -4.4331 1.00000 115 -4.4286 1.00000 116 -4.3442 1.00000 117 -4.3342 1.00000 118 -4.3307 1.00000 119 -4.3297 1.00000 120 -4.3230 1.00000 121 -4.3179 1.00000 122 -4.3164 1.00000 123 -4.3143 1.00000 124 -4.3068 1.00000 125 -4.3044 1.00000 126 -4.3016 1.00000 127 -4.2936 1.00000 128 -4.1037 1.00000 129 -4.0465 1.00000 130 -4.0326 1.00000 131 -4.0194 1.00000 132 -4.0096 1.00000 133 -3.9991 1.00000 134 -3.9938 1.00000 135 -3.9924 1.00000 136 -3.9850 1.00000 137 -3.9434 1.00000 138 -3.9325 1.00000 139 -3.8755 1.00000 140 -3.8647 1.00000 141 -3.8570 1.00000 142 -3.8522 1.00000 143 -3.8460 1.00000 144 -3.8421 1.00000 145 -3.8255 1.00000 146 -3.7913 1.00000 147 -3.7573 1.00000 148 -3.7507 1.00000 149 -3.7465 1.00000 150 -3.7444 1.00000 151 -3.7415 1.00000 152 -3.7391 1.00000 153 -3.7190 1.00000 154 -3.7140 1.00000 155 -3.6994 1.00000 156 -3.6839 1.00000 157 -3.6779 1.00000 158 -3.6666 1.00000 159 -3.6549 1.00000 160 -3.6334 1.00000 161 -3.6238 1.00000 162 -3.6042 1.00000 163 -3.5959 1.00000 164 -3.5539 1.00000 165 -3.5373 1.00000 166 -3.5297 1.00000 167 -3.4922 1.00000 168 -3.4670 1.00000 169 -3.4641 1.00000 170 -3.4599 1.00000 171 -3.4554 1.00000 172 -3.4508 1.00000 173 -3.4477 1.00000 174 -3.4448 1.00000 175 -3.4389 1.00000 176 -3.4233 1.00000 177 -3.4107 1.00000 178 -3.4050 1.00000 179 -3.3893 1.00000 180 -3.3709 1.00000 181 -3.3695 1.00000 182 -3.3619 1.00000 183 -3.3176 1.00000 184 -3.3143 1.00000 185 -3.3033 1.00000 186 -3.2870 1.00000 187 -3.2763 1.00000 188 -3.2593 1.00000 189 -3.2126 1.00000 190 -3.1952 1.00000 191 -3.1621 1.00000 192 -3.1389 1.00000 193 -3.1343 1.00000 194 -3.1297 1.00000 195 -3.1174 1.00000 196 -3.0274 1.00000 197 -3.0213 1.00000 198 -3.0176 1.00000 199 -3.0126 1.00000 200 -2.9926 1.00000 201 -2.9770 1.00000 202 -2.9501 1.00000 203 -2.9412 1.00000 204 -2.8881 1.00000 205 -2.8635 1.00000 206 -2.8577 1.00000 207 -2.8393 1.00000 208 -2.8343 1.00000 209 -2.7395 1.00000 210 -2.7244 1.00000 211 -2.7155 1.00000 212 -2.5942 1.00000 213 -2.4762 1.00000 214 -2.4687 1.00000 215 -2.4603 1.00000 216 -2.4259 1.00000 217 -2.3809 1.00000 218 -2.3792 1.00000 219 -2.3763 1.00000 220 -2.3741 1.00000 221 -2.3688 1.00000 222 -2.3629 1.00000 223 -2.3428 1.00000 224 -2.3349 1.00000 225 -2.3294 1.00000 226 -2.2882 1.00000 227 -2.2837 1.00000 228 -2.2752 1.00000 229 -2.2625 1.00000 230 -2.2371 1.00000 231 -2.2247 1.00000 232 -2.2222 1.00000 233 -2.2183 1.00000 234 -2.2101 1.00000 235 -2.2074 1.00000 236 -2.1947 1.00000 237 -2.1850 1.00000 238 -2.1734 1.00000 239 -2.1120 1.00000 240 -2.1062 1.00000 241 -2.0968 1.00000 242 -2.0931 1.00000 243 -2.0807 1.00000 244 -2.0760 1.00000 245 -2.0673 1.00000 246 -2.0351 1.00000 247 -1.9809 1.00000 248 -1.9612 1.00000 249 -1.9570 1.00000 250 -1.9497 1.00000 251 -1.9451 1.00000 252 -1.9329 1.00000 253 -1.9266 1.00000 254 -1.9250 1.00000 255 -1.9088 1.00000 256 -1.8969 1.00000 257 -1.8743 1.00000 258 -1.8607 1.00000 259 -1.8583 1.00000 260 -1.8473 1.00000 261 -1.7957 1.00000 262 -1.6311 1.00000 263 -1.6128 1.00000 264 -1.5383 1.00000 265 -1.5187 1.00000 266 -1.5052 1.00000 267 -1.4898 1.00000 268 -1.4580 1.00000 269 -1.4524 1.00000 270 -1.4494 1.00000 271 -1.4432 1.00000 272 -1.4394 1.00000 273 -1.4202 1.00000 274 -1.3501 1.00000 275 -1.3354 1.00000 276 -1.3237 1.00000 277 -1.2441 1.00000 278 -1.2390 1.00000 279 -1.2370 1.00000 280 -1.2358 1.00000 281 -1.2331 1.00000 282 -1.2272 1.00000 283 -1.2170 1.00000 284 -1.2037 1.00000 285 -1.1739 1.00000 286 -1.1117 1.00000 287 -1.1028 1.00000 288 -1.0881 1.00000 289 -1.0817 1.00000 290 -1.0785 1.00000 291 -1.0726 1.00000 292 -1.0705 1.00000 293 -1.0670 1.00000 294 -1.0638 1.00000 295 -1.0596 1.00000 296 -1.0450 1.00000 297 -1.0375 1.00000 298 -1.0329 1.00000 299 -1.0286 1.00000 300 -1.0193 1.00000 301 -0.9711 1.00000 302 -0.9487 1.00000 303 -0.9175 1.00000 304 -0.8439 1.00000 305 -0.7842 1.00000 306 -0.7809 1.00000 307 -0.7769 1.00000 308 -0.7703 1.00000 309 -0.7617 1.00000 310 -0.7561 1.00000 311 -0.6678 1.00000 312 -0.6640 1.00000 313 -0.6614 1.00000 314 -0.5951 1.00000 315 -0.5873 1.00000 316 -0.5866 1.00000 317 -0.5821 1.00000 318 -0.5753 1.00000 319 -0.5644 1.00000 320 -0.5563 1.00000 321 -0.5515 1.00000 322 -0.5412 1.00000 323 -0.4968 1.00000 324 -0.4861 1.00000 325 -0.4854 1.00000 326 -0.4834 1.00000 327 -0.4788 1.00000 328 -0.4771 1.00000 329 -0.4422 1.00000 330 -0.4381 1.00000 331 -0.4354 1.00000 332 -0.4290 1.00001 333 -0.4269 1.00001 334 -0.4242 1.00001 335 -0.4186 1.00003 336 -0.4130 1.00005 337 -0.4102 1.00007 338 -0.4077 1.00009 339 -0.4051 1.00013 340 -0.3894 1.00063 341 -0.3787 1.00166 342 -0.3728 1.00269 343 -0.3078 1.02516 344 -0.1455 -0.00334 345 -0.1414 -0.00243 346 -0.1374 -0.00173 347 -0.1349 -0.00140 348 -0.1297 -0.00088 349 -0.1231 -0.00047 350 -0.0939 -0.00002 351 -0.0905 -0.00001 352 -0.0857 -0.00001 353 0.1927 -0.00000 354 0.1980 -0.00000 355 0.2038 -0.00000 356 0.2071 -0.00000 357 0.2106 -0.00000 358 0.2131 -0.00000 359 0.4243 -0.00000 360 0.4293 -0.00000 361 0.4348 -0.00000 362 0.4375 -0.00000 363 0.4392 -0.00000 364 0.4420 -0.00000 365 0.5431 -0.00000 366 0.5699 -0.00000 367 0.5898 -0.00000 368 0.9579 -0.00000 369 0.9774 -0.00000 370 1.0681 -0.00000 371 1.3770 0.00000 372 1.4601 0.00000 373 1.4761 0.00000 374 1.4829 0.00000 375 1.4985 0.00000 376 1.5655 0.00000 377 1.7068 0.00000 378 2.4356 0.00000 379 2.5232 0.00000 380 2.5734 0.00000 381 2.6393 0.00000 382 2.6734 0.00000 383 2.7391 0.00000 384 3.0420 0.00000 385 3.0474 0.00000 386 3.0570 0.00000 387 3.5057 0.00000 388 3.5243 0.00000 389 3.5313 0.00000 390 3.6553 0.00000 391 3.7373 0.00000 392 3.7628 0.00000 393 3.7761 0.00000 394 3.7874 0.00000 395 3.8377 0.00000 396 3.9660 0.00000 397 3.9952 0.00000 398 4.0226 0.00000 399 4.3230 0.00000 400 4.3934 0.00000 401 4.4169 0.00000 402 4.4745 0.00000 403 4.6482 0.00000 404 4.6978 0.00000 405 4.7036 0.00000 406 4.8708 0.00000 407 5.0861 0.00000 408 5.2497 0.00000 409 5.3318 0.00000 410 5.3979 0.00000 411 5.4485 0.00000 412 5.5546 0.00000 413 5.6420 0.00000 414 5.6897 0.00000 415 5.7071 0.00000 416 5.7669 0.00000 417 5.8141 0.00000 418 5.8345 0.00000 419 5.8572 0.00000 420 5.9328 0.00000 421 5.9814 0.00000 422 6.0064 0.00000 423 6.0232 0.00000 424 6.0668 0.00000 425 6.2268 0.00000 426 6.2511 0.00000 427 6.3115 0.00000 428 6.3848 0.00000 429 6.4083 0.00000 430 6.4158 0.00000 431 6.4412 0.00000 432 6.4838 0.00000 433 6.4990 0.00000 434 6.5332 0.00000 435 6.5675 0.00000 436 6.6001 0.00000 437 6.6437 0.00000 438 6.7643 0.00000 439 6.8504 0.00000 440 6.8926 0.00000 441 6.9524 0.00000 442 6.9690 0.00000 443 7.0694 0.00000 444 7.2471 0.00000 445 7.3147 0.00000 446 7.3584 0.00000 447 7.3930 0.00000 448 7.5030 0.00000 Fermi energy: -0.2577682692 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0720 1.00000 2 -21.0754 1.00000 3 -20.8518 1.00000 4 -20.0817 1.00000 5 -11.0548 1.00000 6 -9.8610 1.00000 7 -9.3628 1.00000 8 -8.8042 1.00000 9 -8.4964 1.00000 10 -8.0282 1.00000 11 -8.0233 1.00000 12 -8.0223 1.00000 13 -8.0154 1.00000 14 -8.0134 1.00000 15 -8.0116 1.00000 16 -7.4021 1.00000 17 -7.3349 1.00000 18 -7.0977 1.00000 19 -7.0902 1.00000 20 -7.0885 1.00000 21 -7.0077 1.00000 22 -6.9537 1.00000 23 -6.9491 1.00000 24 -6.9458 1.00000 25 -6.9389 1.00000 26 -6.9353 1.00000 27 -6.9277 1.00000 28 -6.9253 1.00000 29 -6.9210 1.00000 30 -6.8264 1.00000 31 -6.6938 1.00000 32 -6.4896 1.00000 33 -6.4854 1.00000 34 -6.4845 1.00000 35 -6.3486 1.00000 36 -6.2285 1.00000 37 -6.1874 1.00000 38 -6.1849 1.00000 39 -6.1818 1.00000 40 -6.1803 1.00000 41 -6.1767 1.00000 42 -6.1744 1.00000 43 -6.1735 1.00000 44 -6.1716 1.00000 45 -6.1694 1.00000 46 -6.1679 1.00000 47 -6.1675 1.00000 48 -6.1655 1.00000 49 -6.1632 1.00000 50 -6.1518 1.00000 51 -6.0820 1.00000 52 -6.0762 1.00000 53 -6.0674 1.00000 54 -6.0290 1.00000 55 -6.0200 1.00000 56 -6.0151 1.00000 57 -6.0131 1.00000 58 -6.0125 1.00000 59 -6.0090 1.00000 60 -5.8938 1.00000 61 -5.8256 1.00000 62 -5.8204 1.00000 63 -5.8170 1.00000 64 -5.8157 1.00000 65 -5.8096 1.00000 66 -5.7667 1.00000 67 -5.6962 1.00000 68 -5.6945 1.00000 69 -5.6924 1.00000 70 -5.6921 1.00000 71 -5.6878 1.00000 72 -5.6796 1.00000 73 -5.4178 1.00000 74 -5.3489 1.00000 75 -5.3464 1.00000 76 -5.3440 1.00000 77 -5.3414 1.00000 78 -5.3401 1.00000 79 -5.3160 1.00000 80 -5.2532 1.00000 81 -5.2456 1.00000 82 -5.2225 1.00000 83 -5.2008 1.00000 84 -5.1845 1.00000 85 -5.1827 1.00000 86 -5.1760 1.00000 87 -5.1705 1.00000 88 -5.1590 1.00000 89 -5.1455 1.00000 90 -5.1443 1.00000 91 -5.1412 1.00000 92 -5.1393 1.00000 93 -5.1363 1.00000 94 -5.1181 1.00000 95 -4.7513 1.00000 96 -4.7402 1.00000 97 -4.7366 1.00000 98 -4.7264 1.00000 99 -4.7247 1.00000 100 -4.7227 1.00000 101 -4.6832 1.00000 102 -4.6809 1.00000 103 -4.6782 1.00000 104 -4.6755 1.00000 105 -4.6732 1.00000 106 -4.6714 1.00000 107 -4.6681 1.00000 108 -4.6664 1.00000 109 -4.6657 1.00000 110 -4.6639 1.00000 111 -4.6578 1.00000 112 -4.6433 1.00000 113 -4.5467 1.00000 114 -4.5390 1.00000 115 -4.5377 1.00000 116 -4.5350 1.00000 117 -4.5347 1.00000 118 -4.5297 1.00000 119 -4.2984 1.00000 120 -4.2683 1.00000 121 -4.2578 1.00000 122 -4.2505 1.00000 123 -4.2454 1.00000 124 -4.2392 1.00000 125 -4.2369 1.00000 126 -4.2341 1.00000 127 -4.2322 1.00000 128 -4.1657 1.00000 129 -4.1618 1.00000 130 -4.1551 1.00000 131 -4.1186 1.00000 132 -4.0995 1.00000 133 -4.0911 1.00000 134 -4.0888 1.00000 135 -4.0876 1.00000 136 -4.0834 1.00000 137 -4.0800 1.00000 138 -3.9950 1.00000 139 -3.9527 1.00000 140 -3.9479 1.00000 141 -3.9414 1.00000 142 -3.9385 1.00000 143 -3.9349 1.00000 144 -3.9291 1.00000 145 -3.9239 1.00000 146 -3.9232 1.00000 147 -3.8238 1.00000 148 -3.8126 1.00000 149 -3.8107 1.00000 150 -3.7515 1.00000 151 -3.7122 1.00000 152 -3.7091 1.00000 153 -3.7075 1.00000 154 -3.7060 1.00000 155 -3.6942 1.00000 156 -3.6845 1.00000 157 -3.6203 1.00000 158 -3.6154 1.00000 159 -3.6105 1.00000 160 -3.4611 1.00000 161 -3.4559 1.00000 162 -3.4548 1.00000 163 -3.4494 1.00000 164 -3.4479 1.00000 165 -3.4451 1.00000 166 -3.3620 1.00000 167 -3.3546 1.00000 168 -3.3521 1.00000 169 -3.3458 1.00000 170 -3.3418 1.00000 171 -3.3349 1.00000 172 -3.3215 1.00000 173 -3.3001 1.00000 174 -3.2871 1.00000 175 -3.2835 1.00000 176 -3.2763 1.00000 177 -3.2703 1.00000 178 -3.2621 1.00000 179 -3.2587 1.00000 180 -3.2570 1.00000 181 -3.2548 1.00000 182 -3.2536 1.00000 183 -3.2495 1.00000 184 -3.2492 1.00000 185 -3.2479 1.00000 186 -3.2454 1.00000 187 -3.2435 1.00000 188 -3.2427 1.00000 189 -3.2390 1.00000 190 -3.2347 1.00000 191 -3.2298 1.00000 192 -3.2259 1.00000 193 -3.1881 1.00000 194 -3.1360 1.00000 195 -3.1269 1.00000 196 -3.1179 1.00000 197 -3.1170 1.00000 198 -3.1093 1.00000 199 -3.1013 1.00000 200 -3.0727 1.00000 201 -3.0629 1.00000 202 -3.0556 1.00000 203 -3.0486 1.00000 204 -3.0348 1.00000 205 -3.0204 1.00000 206 -2.9835 1.00000 207 -2.9704 1.00000 208 -2.9595 1.00000 209 -2.9570 1.00000 210 -2.9423 1.00000 211 -2.9348 1.00000 212 -2.9312 1.00000 213 -2.9168 1.00000 214 -2.8997 1.00000 215 -2.8547 1.00000 216 -2.6717 1.00000 217 -2.5583 1.00000 218 -2.5558 1.00000 219 -2.5512 1.00000 220 -2.5483 1.00000 221 -2.5416 1.00000 222 -2.5396 1.00000 223 -2.5335 1.00000 224 -2.4892 1.00000 225 -2.4886 1.00000 226 -2.4849 1.00000 227 -2.4819 1.00000 228 -2.4797 1.00000 229 -2.4569 1.00000 230 -2.4284 1.00000 231 -2.4248 1.00000 232 -2.4162 1.00000 233 -2.3822 1.00000 234 -2.3612 1.00000 235 -2.3503 1.00000 236 -2.3067 1.00000 237 -2.2866 1.00000 238 -2.2807 1.00000 239 -2.2780 1.00000 240 -2.2706 1.00000 241 -2.2674 1.00000 242 -2.2638 1.00000 243 -2.1972 1.00000 244 -2.1898 1.00000 245 -2.1865 1.00000 246 -2.1809 1.00000 247 -2.1177 1.00000 248 -2.0441 1.00000 249 -1.9155 1.00000 250 -1.8952 1.00000 251 -1.8947 1.00000 252 -1.8876 1.00000 253 -1.8839 1.00000 254 -1.8755 1.00000 255 -1.8461 1.00000 256 -1.8280 1.00000 257 -1.8142 1.00000 258 -1.8083 1.00000 259 -1.8046 1.00000 260 -1.8024 1.00000 261 -1.7987 1.00000 262 -1.7920 1.00000 263 -1.7738 1.00000 264 -1.7729 1.00000 265 -1.7675 1.00000 266 -1.7670 1.00000 267 -1.7664 1.00000 268 -1.7476 1.00000 269 -1.6076 1.00000 270 -1.5959 1.00000 271 -1.5943 1.00000 272 -1.5868 1.00000 273 -1.5831 1.00000 274 -1.5792 1.00000 275 -1.5448 1.00000 276 -1.5316 1.00000 277 -1.5271 1.00000 278 -1.5240 1.00000 279 -1.5089 1.00000 280 -1.4839 1.00000 281 -1.4817 1.00000 282 -1.4734 1.00000 283 -1.4694 1.00000 284 -1.4635 1.00000 285 -1.4487 1.00000 286 -1.4396 1.00000 287 -1.4168 1.00000 288 -1.3237 1.00000 289 -1.3210 1.00000 290 -1.3148 1.00000 291 -1.3137 1.00000 292 -1.3102 1.00000 293 -1.3055 1.00000 294 -1.2861 1.00000 295 -1.2037 1.00000 296 -1.2013 1.00000 297 -1.1966 1.00000 298 -1.0264 1.00000 299 -1.0169 1.00000 300 -0.9845 1.00000 301 -0.7976 1.00000 302 -0.7959 1.00000 303 -0.7927 1.00000 304 -0.7912 1.00000 305 -0.7878 1.00000 306 -0.7855 1.00000 307 -0.7277 1.00000 308 -0.7252 1.00000 309 -0.6397 1.00000 310 -0.6074 1.00000 311 -0.5941 1.00000 312 -0.5927 1.00000 313 -0.5879 1.00000 314 -0.5686 1.00000 315 -0.5442 1.00000 316 -0.4804 1.00000 317 -0.4613 1.00000 318 -0.4308 1.00001 319 -0.3897 1.00061 320 -0.3883 1.00070 321 -0.3851 1.00094 322 -0.2833 0.87541 323 -0.2715 0.72230 324 -0.2268 0.07122 325 -0.2242 0.05022 326 -0.2214 0.03065 327 -0.2186 0.01448 328 -0.2166 0.00438 329 -0.2153 -0.00144 330 -0.2131 -0.01035 331 -0.2120 -0.01400 332 -0.2093 -0.02165 333 -0.2036 -0.03180 334 -0.1994 -0.03491 335 -0.1965 -0.03546 336 -0.1586 -0.00841 337 -0.1576 -0.00791 338 -0.1540 -0.00624 339 -0.0168 -0.00000 340 0.0007 -0.00000 341 0.0143 -0.00000 342 0.0211 -0.00000 343 0.0227 -0.00000 344 0.0237 -0.00000 345 0.0257 -0.00000 346 0.0355 -0.00000 347 0.0388 -0.00000 348 0.0422 -0.00000 349 0.0473 -0.00000 350 0.0488 -0.00000 351 0.0507 -0.00000 352 0.0590 -0.00000 353 0.1298 -0.00000 354 0.3270 -0.00000 355 0.3273 -0.00000 356 0.3290 -0.00000 357 0.3570 -0.00000 358 0.3573 -0.00000 359 0.3581 -0.00000 360 0.4249 -0.00000 361 0.6834 -0.00000 362 0.6965 -0.00000 363 0.7266 -0.00000 364 1.5429 0.00000 365 1.8082 0.00000 366 1.8099 0.00000 367 1.8108 0.00000 368 1.8129 0.00000 369 1.8140 0.00000 370 1.8167 0.00000 371 2.0553 0.00000 372 2.0705 0.00000 373 2.1179 0.00000 374 2.1227 0.00000 375 2.1310 0.00000 376 2.1477 0.00000 377 2.1642 0.00000 378 2.1658 0.00000 379 2.2701 0.00000 380 2.3357 0.00000 381 2.3426 0.00000 382 2.3486 0.00000 383 2.3524 0.00000 384 2.3763 0.00000 385 2.4204 0.00000 386 2.4748 0.00000 387 2.4868 0.00000 388 2.4922 0.00000 389 2.8184 0.00000 390 2.8255 0.00000 391 2.8399 0.00000 392 3.3873 0.00000 393 3.4310 0.00000 394 3.4530 0.00000 395 3.4791 0.00000 396 3.5008 0.00000 397 3.5364 0.00000 398 3.9281 0.00000 399 4.3084 0.00000 400 4.3612 0.00000 401 4.4436 0.00000 402 4.4540 0.00000 403 4.5518 0.00000 404 4.7537 0.00000 405 5.0344 0.00000 406 5.2113 0.00000 407 5.2821 0.00000 408 5.2924 0.00000 409 5.3173 0.00000 410 5.3420 0.00000 411 5.3675 0.00000 412 5.3966 0.00000 413 5.4250 0.00000 414 5.5850 0.00000 415 5.6983 0.00000 416 5.7231 0.00000 417 5.7809 0.00000 418 5.7875 0.00000 419 5.8446 0.00000 420 5.8963 0.00000 421 5.9167 0.00000 422 6.0894 0.00000 423 6.2245 0.00000 424 6.2785 0.00000 425 6.3435 0.00000 426 6.3625 0.00000 427 6.3891 0.00000 428 6.3969 0.00000 429 6.4968 0.00000 430 6.5584 0.00000 431 6.7538 0.00000 432 6.8388 0.00000 433 6.8592 0.00000 434 6.8920 0.00000 435 6.9336 0.00000 436 7.0197 0.00000 437 7.0551 0.00000 438 7.1252 0.00000 439 7.1462 0.00000 440 7.2270 0.00000 441 7.2882 0.00000 442 7.3334 0.00000 443 7.4217 0.00000 444 7.4914 0.00000 445 7.5359 0.00000 446 7.5864 0.00000 447 7.6271 0.00000 448 7.6412 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -21.0753 1.00000 3 -20.8517 1.00000 4 -20.0817 1.00000 5 -11.0546 1.00000 6 -9.6186 1.00000 7 -9.3619 1.00000 8 -8.9375 1.00000 9 -8.8017 1.00000 10 -8.3270 1.00000 11 -8.3228 1.00000 12 -8.2570 1.00000 13 -7.6214 1.00000 14 -7.4375 1.00000 15 -7.4341 1.00000 16 -7.3067 1.00000 17 -7.1761 1.00000 18 -7.1124 1.00000 19 -7.1030 1.00000 20 -7.0982 1.00000 21 -7.0885 1.00000 22 -6.9310 1.00000 23 -6.9191 1.00000 24 -6.8750 1.00000 25 -6.8625 1.00000 26 -6.7628 1.00000 27 -6.7611 1.00000 28 -6.7264 1.00000 29 -6.7099 1.00000 30 -6.6945 1.00000 31 -6.6889 1.00000 32 -6.5926 1.00000 33 -6.5866 1.00000 34 -6.5520 1.00000 35 -6.4800 1.00000 36 -6.4781 1.00000 37 -6.4667 1.00000 38 -6.3827 1.00000 39 -6.3654 1.00000 40 -6.3601 1.00000 41 -6.3420 1.00000 42 -6.3317 1.00000 43 -6.3210 1.00000 44 -6.2277 1.00000 45 -6.2205 1.00000 46 -6.2102 1.00000 47 -6.1708 1.00000 48 -6.1184 1.00000 49 -6.1122 1.00000 50 -6.0517 1.00000 51 -6.0486 1.00000 52 -6.0336 1.00000 53 -6.0174 1.00000 54 -6.0064 1.00000 55 -5.9921 1.00000 56 -5.9873 1.00000 57 -5.9712 1.00000 58 -5.9577 1.00000 59 -5.9556 1.00000 60 -5.9490 1.00000 61 -5.9452 1.00000 62 -5.9436 1.00000 63 -5.9395 1.00000 64 -5.8668 1.00000 65 -5.8570 1.00000 66 -5.8208 1.00000 67 -5.7875 1.00000 68 -5.7757 1.00000 69 -5.7222 1.00000 70 -5.6937 1.00000 71 -5.6823 1.00000 72 -5.6126 1.00000 73 -5.6082 1.00000 74 -5.5968 1.00000 75 -5.5859 1.00000 76 -5.5324 1.00000 77 -5.5289 1.00000 78 -5.4349 1.00000 79 -5.4071 1.00000 80 -5.3669 1.00000 81 -5.2936 1.00000 82 -5.2760 1.00000 83 -5.2313 1.00000 84 -5.2276 1.00000 85 -5.1831 1.00000 86 -5.1696 1.00000 87 -5.1506 1.00000 88 -5.0790 1.00000 89 -5.0714 1.00000 90 -5.0567 1.00000 91 -5.0515 1.00000 92 -5.0127 1.00000 93 -5.0095 1.00000 94 -4.9882 1.00000 95 -4.9760 1.00000 96 -4.9434 1.00000 97 -4.8887 1.00000 98 -4.8852 1.00000 99 -4.8299 1.00000 100 -4.8230 1.00000 101 -4.7836 1.00000 102 -4.7794 1.00000 103 -4.7596 1.00000 104 -4.7500 1.00000 105 -4.7433 1.00000 106 -4.7082 1.00000 107 -4.7044 1.00000 108 -4.6319 1.00000 109 -4.6274 1.00000 110 -4.6013 1.00000 111 -4.5881 1.00000 112 -4.5616 1.00000 113 -4.5581 1.00000 114 -4.5120 1.00000 115 -4.5081 1.00000 116 -4.4758 1.00000 117 -4.3815 1.00000 118 -4.3726 1.00000 119 -4.3669 1.00000 120 -4.3318 1.00000 121 -4.3265 1.00000 122 -4.2681 1.00000 123 -4.2584 1.00000 124 -4.1884 1.00000 125 -4.1776 1.00000 126 -4.1688 1.00000 127 -4.1628 1.00000 128 -4.1486 1.00000 129 -4.1358 1.00000 130 -4.0884 1.00000 131 -4.0693 1.00000 132 -4.0612 1.00000 133 -4.0558 1.00000 134 -4.0510 1.00000 135 -4.0158 1.00000 136 -3.9959 1.00000 137 -3.9911 1.00000 138 -3.9761 1.00000 139 -3.9693 1.00000 140 -3.9438 1.00000 141 -3.9368 1.00000 142 -3.9166 1.00000 143 -3.8987 1.00000 144 -3.8818 1.00000 145 -3.8039 1.00000 146 -3.7845 1.00000 147 -3.7738 1.00000 148 -3.7617 1.00000 149 -3.7529 1.00000 150 -3.7434 1.00000 151 -3.7413 1.00000 152 -3.7204 1.00000 153 -3.7137 1.00000 154 -3.6757 1.00000 155 -3.6710 1.00000 156 -3.6559 1.00000 157 -3.6317 1.00000 158 -3.6253 1.00000 159 -3.5979 1.00000 160 -3.5886 1.00000 161 -3.5562 1.00000 162 -3.5501 1.00000 163 -3.5470 1.00000 164 -3.5385 1.00000 165 -3.5279 1.00000 166 -3.5177 1.00000 167 -3.4899 1.00000 168 -3.4860 1.00000 169 -3.4802 1.00000 170 -3.4320 1.00000 171 -3.4228 1.00000 172 -3.4164 1.00000 173 -3.4043 1.00000 174 -3.3893 1.00000 175 -3.3824 1.00000 176 -3.3757 1.00000 177 -3.3628 1.00000 178 -3.3532 1.00000 179 -3.3431 1.00000 180 -3.3261 1.00000 181 -3.2911 1.00000 182 -3.2650 1.00000 183 -3.2593 1.00000 184 -3.2446 1.00000 185 -3.2315 1.00000 186 -3.2291 1.00000 187 -3.2206 1.00000 188 -3.2054 1.00000 189 -3.1969 1.00000 190 -3.1911 1.00000 191 -3.1863 1.00000 192 -3.1822 1.00000 193 -3.1602 1.00000 194 -3.1555 1.00000 195 -3.1491 1.00000 196 -3.1407 1.00000 197 -3.0828 1.00000 198 -3.0665 1.00000 199 -3.0023 1.00000 200 -2.9856 1.00000 201 -2.9597 1.00000 202 -2.9098 1.00000 203 -2.8943 1.00000 204 -2.8875 1.00000 205 -2.8809 1.00000 206 -2.8601 1.00000 207 -2.8528 1.00000 208 -2.8245 1.00000 209 -2.7756 1.00000 210 -2.7694 1.00000 211 -2.7654 1.00000 212 -2.7589 1.00000 213 -2.7382 1.00000 214 -2.6238 1.00000 215 -2.6051 1.00000 216 -2.6044 1.00000 217 -2.5947 1.00000 218 -2.5778 1.00000 219 -2.5585 1.00000 220 -2.5191 1.00000 221 -2.4519 1.00000 222 -2.4345 1.00000 223 -2.4298 1.00000 224 -2.4244 1.00000 225 -2.4228 1.00000 226 -2.4196 1.00000 227 -2.4153 1.00000 228 -2.4066 1.00000 229 -2.3916 1.00000 230 -2.3802 1.00000 231 -2.3709 1.00000 232 -2.3552 1.00000 233 -2.3458 1.00000 234 -2.3288 1.00000 235 -2.3159 1.00000 236 -2.3082 1.00000 237 -2.2658 1.00000 238 -2.2230 1.00000 239 -2.2196 1.00000 240 -2.2056 1.00000 241 -2.1974 1.00000 242 -2.1633 1.00000 243 -2.1552 1.00000 244 -2.1149 1.00000 245 -2.0756 1.00000 246 -2.0423 1.00000 247 -2.0148 1.00000 248 -1.9905 1.00000 249 -1.9761 1.00000 250 -1.9652 1.00000 251 -1.9473 1.00000 252 -1.9342 1.00000 253 -1.8620 1.00000 254 -1.8445 1.00000 255 -1.8318 1.00000 256 -1.8029 1.00000 257 -1.7628 1.00000 258 -1.7584 1.00000 259 -1.6654 1.00000 260 -1.6547 1.00000 261 -1.6497 1.00000 262 -1.6301 1.00000 263 -1.6194 1.00000 264 -1.6106 1.00000 265 -1.6048 1.00000 266 -1.5639 1.00000 267 -1.5479 1.00000 268 -1.4829 1.00000 269 -1.4643 1.00000 270 -1.4475 1.00000 271 -1.4423 1.00000 272 -1.4377 1.00000 273 -1.4241 1.00000 274 -1.3948 1.00000 275 -1.3742 1.00000 276 -1.3674 1.00000 277 -1.3632 1.00000 278 -1.3557 1.00000 279 -1.3513 1.00000 280 -1.3408 1.00000 281 -1.3218 1.00000 282 -1.3148 1.00000 283 -1.2920 1.00000 284 -1.2694 1.00000 285 -1.2607 1.00000 286 -1.2310 1.00000 287 -1.2274 1.00000 288 -1.2028 1.00000 289 -1.1879 1.00000 290 -1.1565 1.00000 291 -1.1496 1.00000 292 -1.1064 1.00000 293 -1.0922 1.00000 294 -1.0910 1.00000 295 -1.0865 1.00000 296 -1.0786 1.00000 297 -1.0411 1.00000 298 -0.9294 1.00000 299 -0.9259 1.00000 300 -0.8831 1.00000 301 -0.8766 1.00000 302 -0.8650 1.00000 303 -0.8611 1.00000 304 -0.8263 1.00000 305 -0.8144 1.00000 306 -0.7937 1.00000 307 -0.7592 1.00000 308 -0.7502 1.00000 309 -0.7326 1.00000 310 -0.7014 1.00000 311 -0.6867 1.00000 312 -0.6822 1.00000 313 -0.6734 1.00000 314 -0.6343 1.00000 315 -0.6228 1.00000 316 -0.6187 1.00000 317 -0.5801 1.00000 318 -0.5691 1.00000 319 -0.5631 1.00000 320 -0.5474 1.00000 321 -0.5065 1.00000 322 -0.4936 1.00000 323 -0.4677 1.00000 324 -0.4644 1.00000 325 -0.4460 1.00000 326 -0.4413 1.00000 327 -0.4375 1.00000 328 -0.4249 1.00001 329 -0.4204 1.00002 330 -0.3916 1.00051 331 -0.3845 1.00099 332 -0.3763 1.00202 333 -0.3737 1.00251 334 -0.3725 1.00275 335 -0.3603 1.00676 336 -0.3438 1.01766 337 -0.2691 0.68571 338 -0.2493 0.35908 339 -0.2455 0.29865 340 -0.2419 0.24596 341 -0.1915 -0.03411 342 -0.1851 -0.02968 343 -0.1798 -0.02499 344 -0.1766 -0.02200 345 -0.1719 -0.01776 346 -0.1701 -0.01627 347 -0.1425 -0.00265 348 -0.1406 -0.00226 349 -0.0186 -0.00000 350 0.0174 -0.00000 351 0.0199 -0.00000 352 0.0466 -0.00000 353 0.0502 -0.00000 354 0.0766 -0.00000 355 0.0812 -0.00000 356 0.0924 -0.00000 357 0.2897 -0.00000 358 0.3977 -0.00000 359 0.4182 -0.00000 360 0.4205 -0.00000 361 0.5215 -0.00000 362 0.5559 -0.00000 363 0.5998 -0.00000 364 0.6090 -0.00000 365 0.6635 -0.00000 366 1.2213 0.00000 367 1.3451 0.00000 368 1.3607 0.00000 369 1.4423 0.00000 370 1.4690 0.00000 371 1.5896 0.00000 372 1.6286 0.00000 373 1.7121 0.00000 374 1.7287 0.00000 375 1.7547 0.00000 376 1.8376 0.00000 377 1.8860 0.00000 378 2.0584 0.00000 379 2.0702 0.00000 380 2.2423 0.00000 381 2.2524 0.00000 382 2.6924 0.00000 383 2.7067 0.00000 384 2.7436 0.00000 385 2.7783 0.00000 386 2.9284 0.00000 387 3.0260 0.00000 388 3.2710 0.00000 389 3.2748 0.00000 390 3.3120 0.00000 391 3.3202 0.00000 392 3.6914 0.00000 393 3.7173 0.00000 394 3.8444 0.00000 395 3.9342 0.00000 396 3.9793 0.00000 397 4.0554 0.00000 398 4.0646 0.00000 399 4.1967 0.00000 400 4.2127 0.00000 401 4.5198 0.00000 402 4.8673 0.00000 403 5.0039 0.00000 404 5.0108 0.00000 405 5.1180 0.00000 406 5.1941 0.00000 407 5.2581 0.00000 408 5.3401 0.00000 409 5.4045 0.00000 410 5.4452 0.00000 411 5.4654 0.00000 412 5.5243 0.00000 413 5.6233 0.00000 414 5.6691 0.00000 415 5.7135 0.00000 416 5.7340 0.00000 417 5.8193 0.00000 418 5.8920 0.00000 419 5.9227 0.00000 420 5.9379 0.00000 421 5.9416 0.00000 422 5.9594 0.00000 423 5.9710 0.00000 424 6.0151 0.00000 425 6.0325 0.00000 426 6.0672 0.00000 427 6.1611 0.00000 428 6.3174 0.00000 429 6.3675 0.00000 430 6.4363 0.00000 431 6.5185 0.00000 432 6.5717 0.00000 433 6.6580 0.00000 434 6.6919 0.00000 435 6.7119 0.00000 436 6.7368 0.00000 437 6.7552 0.00000 438 6.7965 0.00000 439 6.8162 0.00000 440 6.8438 0.00000 441 6.8986 0.00000 442 6.9098 0.00000 443 6.9967 0.00000 444 7.0705 0.00000 445 7.1877 0.00000 446 7.2748 0.00000 447 7.3582 0.00000 448 7.5232 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -21.0753 1.00000 3 -20.8518 1.00000 4 -20.0817 1.00000 5 -11.0546 1.00000 6 -9.6187 1.00000 7 -9.3619 1.00000 8 -8.9350 1.00000 9 -8.8047 1.00000 10 -8.3252 1.00000 11 -8.3234 1.00000 12 -8.2575 1.00000 13 -7.6224 1.00000 14 -7.4373 1.00000 15 -7.4346 1.00000 16 -7.3063 1.00000 17 -7.1750 1.00000 18 -7.1053 1.00000 19 -7.1016 1.00000 20 -7.0993 1.00000 21 -7.0922 1.00000 22 -6.9335 1.00000 23 -6.9189 1.00000 24 -6.8810 1.00000 25 -6.8600 1.00000 26 -6.7650 1.00000 27 -6.7609 1.00000 28 -6.7271 1.00000 29 -6.7040 1.00000 30 -6.6944 1.00000 31 -6.6893 1.00000 32 -6.5945 1.00000 33 -6.5836 1.00000 34 -6.5504 1.00000 35 -6.4802 1.00000 36 -6.4778 1.00000 37 -6.4637 1.00000 38 -6.3825 1.00000 39 -6.3652 1.00000 40 -6.3602 1.00000 41 -6.3449 1.00000 42 -6.3321 1.00000 43 -6.3201 1.00000 44 -6.2258 1.00000 45 -6.2207 1.00000 46 -6.2069 1.00000 47 -6.1684 1.00000 48 -6.1334 1.00000 49 -6.1095 1.00000 50 -6.0603 1.00000 51 -6.0498 1.00000 52 -6.0345 1.00000 53 -6.0191 1.00000 54 -6.0048 1.00000 55 -5.9916 1.00000 56 -5.9840 1.00000 57 -5.9714 1.00000 58 -5.9607 1.00000 59 -5.9569 1.00000 60 -5.9526 1.00000 61 -5.9431 1.00000 62 -5.9409 1.00000 63 -5.9379 1.00000 64 -5.8711 1.00000 65 -5.8562 1.00000 66 -5.8067 1.00000 67 -5.7893 1.00000 68 -5.7681 1.00000 69 -5.7241 1.00000 70 -5.6991 1.00000 71 -5.6838 1.00000 72 -5.6186 1.00000 73 -5.6078 1.00000 74 -5.5965 1.00000 75 -5.5917 1.00000 76 -5.5315 1.00000 77 -5.5302 1.00000 78 -5.4392 1.00000 79 -5.4077 1.00000 80 -5.3618 1.00000 81 -5.2916 1.00000 82 -5.2737 1.00000 83 -5.2322 1.00000 84 -5.2270 1.00000 85 -5.1820 1.00000 86 -5.1763 1.00000 87 -5.1447 1.00000 88 -5.0796 1.00000 89 -5.0703 1.00000 90 -5.0553 1.00000 91 -5.0493 1.00000 92 -5.0125 1.00000 93 -5.0098 1.00000 94 -4.9865 1.00000 95 -4.9782 1.00000 96 -4.9401 1.00000 97 -4.8896 1.00000 98 -4.8852 1.00000 99 -4.8304 1.00000 100 -4.8242 1.00000 101 -4.7821 1.00000 102 -4.7785 1.00000 103 -4.7574 1.00000 104 -4.7484 1.00000 105 -4.7459 1.00000 106 -4.7064 1.00000 107 -4.7019 1.00000 108 -4.6300 1.00000 109 -4.6278 1.00000 110 -4.5972 1.00000 111 -4.5909 1.00000 112 -4.5651 1.00000 113 -4.5579 1.00000 114 -4.5119 1.00000 115 -4.5089 1.00000 116 -4.4771 1.00000 117 -4.3760 1.00000 118 -4.3720 1.00000 119 -4.3678 1.00000 120 -4.3321 1.00000 121 -4.3272 1.00000 122 -4.2702 1.00000 123 -4.2613 1.00000 124 -4.1954 1.00000 125 -4.1757 1.00000 126 -4.1711 1.00000 127 -4.1678 1.00000 128 -4.1403 1.00000 129 -4.1330 1.00000 130 -4.0789 1.00000 131 -4.0741 1.00000 132 -4.0613 1.00000 133 -4.0591 1.00000 134 -4.0488 1.00000 135 -4.0241 1.00000 136 -4.0041 1.00000 137 -3.9880 1.00000 138 -3.9798 1.00000 139 -3.9685 1.00000 140 -3.9406 1.00000 141 -3.9354 1.00000 142 -3.9130 1.00000 143 -3.8922 1.00000 144 -3.8733 1.00000 145 -3.8105 1.00000 146 -3.7808 1.00000 147 -3.7659 1.00000 148 -3.7605 1.00000 149 -3.7546 1.00000 150 -3.7448 1.00000 151 -3.7384 1.00000 152 -3.7263 1.00000 153 -3.7058 1.00000 154 -3.6722 1.00000 155 -3.6626 1.00000 156 -3.6534 1.00000 157 -3.6304 1.00000 158 -3.6221 1.00000 159 -3.6028 1.00000 160 -3.5877 1.00000 161 -3.5583 1.00000 162 -3.5494 1.00000 163 -3.5446 1.00000 164 -3.5392 1.00000 165 -3.5215 1.00000 166 -3.5126 1.00000 167 -3.4980 1.00000 168 -3.4881 1.00000 169 -3.4799 1.00000 170 -3.4306 1.00000 171 -3.4257 1.00000 172 -3.4127 1.00000 173 -3.3977 1.00000 174 -3.3938 1.00000 175 -3.3846 1.00000 176 -3.3718 1.00000 177 -3.3611 1.00000 178 -3.3505 1.00000 179 -3.3455 1.00000 180 -3.3293 1.00000 181 -3.2937 1.00000 182 -3.2688 1.00000 183 -3.2602 1.00000 184 -3.2455 1.00000 185 -3.2389 1.00000 186 -3.2294 1.00000 187 -3.2111 1.00000 188 -3.2054 1.00000 189 -3.1991 1.00000 190 -3.1904 1.00000 191 -3.1866 1.00000 192 -3.1824 1.00000 193 -3.1668 1.00000 194 -3.1568 1.00000 195 -3.1510 1.00000 196 -3.1351 1.00000 197 -3.0911 1.00000 198 -3.0818 1.00000 199 -2.9928 1.00000 200 -2.9845 1.00000 201 -2.9717 1.00000 202 -2.9078 1.00000 203 -2.9008 1.00000 204 -2.8866 1.00000 205 -2.8815 1.00000 206 -2.8607 1.00000 207 -2.8567 1.00000 208 -2.8302 1.00000 209 -2.7765 1.00000 210 -2.7709 1.00000 211 -2.7655 1.00000 212 -2.7575 1.00000 213 -2.7288 1.00000 214 -2.6150 1.00000 215 -2.6093 1.00000 216 -2.6000 1.00000 217 -2.5935 1.00000 218 -2.5875 1.00000 219 -2.5615 1.00000 220 -2.5266 1.00000 221 -2.4605 1.00000 222 -2.4350 1.00000 223 -2.4328 1.00000 224 -2.4270 1.00000 225 -2.4237 1.00000 226 -2.4195 1.00000 227 -2.4141 1.00000 228 -2.4105 1.00000 229 -2.3928 1.00000 230 -2.3853 1.00000 231 -2.3628 1.00000 232 -2.3562 1.00000 233 -2.3428 1.00000 234 -2.3212 1.00000 235 -2.3157 1.00000 236 -2.2951 1.00000 237 -2.2775 1.00000 238 -2.2228 1.00000 239 -2.2150 1.00000 240 -2.2094 1.00000 241 -2.2060 1.00000 242 -2.1650 1.00000 243 -2.1517 1.00000 244 -2.0945 1.00000 245 -2.0572 1.00000 246 -2.0389 1.00000 247 -2.0153 1.00000 248 -1.9945 1.00000 249 -1.9814 1.00000 250 -1.9649 1.00000 251 -1.9474 1.00000 252 -1.9357 1.00000 253 -1.8622 1.00000 254 -1.8516 1.00000 255 -1.8341 1.00000 256 -1.8190 1.00000 257 -1.7614 1.00000 258 -1.7567 1.00000 259 -1.6692 1.00000 260 -1.6560 1.00000 261 -1.6503 1.00000 262 -1.6293 1.00000 263 -1.6208 1.00000 264 -1.6100 1.00000 265 -1.5978 1.00000 266 -1.5642 1.00000 267 -1.5445 1.00000 268 -1.4774 1.00000 269 -1.4636 1.00000 270 -1.4454 1.00000 271 -1.4406 1.00000 272 -1.4318 1.00000 273 -1.4230 1.00000 274 -1.3944 1.00000 275 -1.3849 1.00000 276 -1.3669 1.00000 277 -1.3621 1.00000 278 -1.3579 1.00000 279 -1.3534 1.00000 280 -1.3406 1.00000 281 -1.3198 1.00000 282 -1.3173 1.00000 283 -1.2923 1.00000 284 -1.2824 1.00000 285 -1.2572 1.00000 286 -1.2358 1.00000 287 -1.2273 1.00000 288 -1.2027 1.00000 289 -1.1899 1.00000 290 -1.1564 1.00000 291 -1.1483 1.00000 292 -1.1091 1.00000 293 -1.0912 1.00000 294 -1.0899 1.00000 295 -1.0816 1.00000 296 -1.0774 1.00000 297 -1.0518 1.00000 298 -0.9300 1.00000 299 -0.9252 1.00000 300 -0.8887 1.00000 301 -0.8768 1.00000 302 -0.8669 1.00000 303 -0.8557 1.00000 304 -0.8176 1.00000 305 -0.8152 1.00000 306 -0.7901 1.00000 307 -0.7586 1.00000 308 -0.7495 1.00000 309 -0.7350 1.00000 310 -0.6964 1.00000 311 -0.6883 1.00000 312 -0.6806 1.00000 313 -0.6662 1.00000 314 -0.6338 1.00000 315 -0.6219 1.00000 316 -0.6173 1.00000 317 -0.5803 1.00000 318 -0.5665 1.00000 319 -0.5647 1.00000 320 -0.5472 1.00000 321 -0.5070 1.00000 322 -0.4964 1.00000 323 -0.4707 1.00000 324 -0.4673 1.00000 325 -0.4440 1.00000 326 -0.4401 1.00000 327 -0.4358 1.00000 328 -0.4257 1.00001 329 -0.4158 1.00004 330 -0.3925 1.00047 331 -0.3867 1.00081 332 -0.3798 1.00151 333 -0.3742 1.00240 334 -0.3639 1.00527 335 -0.3584 1.00767 336 -0.3399 1.02110 337 -0.2693 0.68924 338 -0.2496 0.36368 339 -0.2462 0.31063 340 -0.2414 0.23890 341 -0.1921 -0.03439 342 -0.1847 -0.02932 343 -0.1809 -0.02593 344 -0.1761 -0.02150 345 -0.1747 -0.02023 346 -0.1712 -0.01722 347 -0.1425 -0.00263 348 -0.1400 -0.00216 349 -0.0145 -0.00000 350 0.0109 -0.00000 351 0.0207 -0.00000 352 0.0491 -0.00000 353 0.0506 -0.00000 354 0.0780 -0.00000 355 0.0833 -0.00000 356 0.0926 -0.00000 357 0.2865 -0.00000 358 0.3996 -0.00000 359 0.4184 -0.00000 360 0.4204 -0.00000 361 0.5240 -0.00000 362 0.5519 -0.00000 363 0.6012 -0.00000 364 0.6159 -0.00000 365 0.6723 -0.00000 366 1.2250 0.00000 367 1.3459 0.00000 368 1.3611 0.00000 369 1.4439 0.00000 370 1.5099 0.00000 371 1.5425 0.00000 372 1.6344 0.00000 373 1.7008 0.00000 374 1.7271 0.00000 375 1.7337 0.00000 376 1.8359 0.00000 377 1.9096 0.00000 378 2.0531 0.00000 379 2.0693 0.00000 380 2.2389 0.00000 381 2.2497 0.00000 382 2.6841 0.00000 383 2.7156 0.00000 384 2.7480 0.00000 385 2.7807 0.00000 386 2.9230 0.00000 387 3.0161 0.00000 388 3.2699 0.00000 389 3.2752 0.00000 390 3.2971 0.00000 391 3.3355 0.00000 392 3.6800 0.00000 393 3.7450 0.00000 394 3.8468 0.00000 395 3.9233 0.00000 396 3.9874 0.00000 397 4.0520 0.00000 398 4.0742 0.00000 399 4.1908 0.00000 400 4.2218 0.00000 401 4.4797 0.00000 402 4.9168 0.00000 403 5.0028 0.00000 404 5.0107 0.00000 405 5.1209 0.00000 406 5.2038 0.00000 407 5.2407 0.00000 408 5.3411 0.00000 409 5.4027 0.00000 410 5.4340 0.00000 411 5.4710 0.00000 412 5.4846 0.00000 413 5.5454 0.00000 414 5.6852 0.00000 415 5.7148 0.00000 416 5.7779 0.00000 417 5.8389 0.00000 418 5.8885 0.00000 419 5.9074 0.00000 420 5.9364 0.00000 421 5.9442 0.00000 422 5.9522 0.00000 423 5.9573 0.00000 424 5.9975 0.00000 425 6.0495 0.00000 426 6.1102 0.00000 427 6.1948 0.00000 428 6.2681 0.00000 429 6.4066 0.00000 430 6.4695 0.00000 431 6.5280 0.00000 432 6.5669 0.00000 433 6.5938 0.00000 434 6.6697 0.00000 435 6.7121 0.00000 436 6.7379 0.00000 437 6.7583 0.00000 438 6.7876 0.00000 439 6.8199 0.00000 440 6.8414 0.00000 441 6.8877 0.00000 442 6.9262 0.00000 443 7.0251 0.00000 444 7.0555 0.00000 445 7.1654 0.00000 446 7.2581 0.00000 447 7.3166 0.00000 448 7.4833 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -21.0753 1.00000 3 -20.8516 1.00000 4 -20.0817 1.00000 5 -11.0546 1.00000 6 -9.6192 1.00000 7 -9.3620 1.00000 8 -8.9361 1.00000 9 -8.8025 1.00000 10 -8.3251 1.00000 11 -8.3240 1.00000 12 -8.2570 1.00000 13 -7.6222 1.00000 14 -7.4348 1.00000 15 -7.4339 1.00000 16 -7.3112 1.00000 17 -7.1737 1.00000 18 -7.1076 1.00000 19 -7.1039 1.00000 20 -7.0975 1.00000 21 -7.0955 1.00000 22 -6.9231 1.00000 23 -6.9192 1.00000 24 -6.8873 1.00000 25 -6.8612 1.00000 26 -6.7665 1.00000 27 -6.7596 1.00000 28 -6.7256 1.00000 29 -6.7040 1.00000 30 -6.6931 1.00000 31 -6.6892 1.00000 32 -6.5955 1.00000 33 -6.5884 1.00000 34 -6.5480 1.00000 35 -6.4806 1.00000 36 -6.4788 1.00000 37 -6.4643 1.00000 38 -6.3743 1.00000 39 -6.3695 1.00000 40 -6.3619 1.00000 41 -6.3435 1.00000 42 -6.3342 1.00000 43 -6.3137 1.00000 44 -6.2275 1.00000 45 -6.2236 1.00000 46 -6.2014 1.00000 47 -6.1579 1.00000 48 -6.1395 1.00000 49 -6.1125 1.00000 50 -6.0486 1.00000 51 -6.0459 1.00000 52 -6.0415 1.00000 53 -6.0184 1.00000 54 -6.0064 1.00000 55 -5.9972 1.00000 56 -5.9750 1.00000 57 -5.9664 1.00000 58 -5.9621 1.00000 59 -5.9575 1.00000 60 -5.9555 1.00000 61 -5.9441 1.00000 62 -5.9418 1.00000 63 -5.9388 1.00000 64 -5.8758 1.00000 65 -5.8616 1.00000 66 -5.8114 1.00000 67 -5.7887 1.00000 68 -5.7685 1.00000 69 -5.7240 1.00000 70 -5.7021 1.00000 71 -5.6819 1.00000 72 -5.6154 1.00000 73 -5.6050 1.00000 74 -5.5989 1.00000 75 -5.5843 1.00000 76 -5.5344 1.00000 77 -5.5335 1.00000 78 -5.4397 1.00000 79 -5.4062 1.00000 80 -5.3609 1.00000 81 -5.2915 1.00000 82 -5.2782 1.00000 83 -5.2293 1.00000 84 -5.2191 1.00000 85 -5.1776 1.00000 86 -5.1747 1.00000 87 -5.1534 1.00000 88 -5.0790 1.00000 89 -5.0706 1.00000 90 -5.0572 1.00000 91 -5.0457 1.00000 92 -5.0156 1.00000 93 -5.0093 1.00000 94 -4.9823 1.00000 95 -4.9762 1.00000 96 -4.9525 1.00000 97 -4.8899 1.00000 98 -4.8824 1.00000 99 -4.8302 1.00000 100 -4.8177 1.00000 101 -4.7832 1.00000 102 -4.7775 1.00000 103 -4.7573 1.00000 104 -4.7486 1.00000 105 -4.7421 1.00000 106 -4.7147 1.00000 107 -4.7052 1.00000 108 -4.6308 1.00000 109 -4.6260 1.00000 110 -4.6006 1.00000 111 -4.5957 1.00000 112 -4.5650 1.00000 113 -4.5519 1.00000 114 -4.5120 1.00000 115 -4.5081 1.00000 116 -4.4754 1.00000 117 -4.3832 1.00000 118 -4.3745 1.00000 119 -4.3732 1.00000 120 -4.3335 1.00000 121 -4.3241 1.00000 122 -4.2669 1.00000 123 -4.2541 1.00000 124 -4.1941 1.00000 125 -4.1768 1.00000 126 -4.1669 1.00000 127 -4.1593 1.00000 128 -4.1378 1.00000 129 -4.1292 1.00000 130 -4.0869 1.00000 131 -4.0623 1.00000 132 -4.0597 1.00000 133 -4.0546 1.00000 134 -4.0470 1.00000 135 -4.0282 1.00000 136 -3.9964 1.00000 137 -3.9905 1.00000 138 -3.9810 1.00000 139 -3.9732 1.00000 140 -3.9469 1.00000 141 -3.9426 1.00000 142 -3.9164 1.00000 143 -3.8884 1.00000 144 -3.8816 1.00000 145 -3.8021 1.00000 146 -3.7731 1.00000 147 -3.7668 1.00000 148 -3.7580 1.00000 149 -3.7515 1.00000 150 -3.7432 1.00000 151 -3.7409 1.00000 152 -3.7157 1.00000 153 -3.6976 1.00000 154 -3.6708 1.00000 155 -3.6690 1.00000 156 -3.6527 1.00000 157 -3.6365 1.00000 158 -3.6322 1.00000 159 -3.6017 1.00000 160 -3.5932 1.00000 161 -3.5641 1.00000 162 -3.5563 1.00000 163 -3.5485 1.00000 164 -3.5430 1.00000 165 -3.5300 1.00000 166 -3.5165 1.00000 167 -3.5082 1.00000 168 -3.4917 1.00000 169 -3.4861 1.00000 170 -3.4335 1.00000 171 -3.4258 1.00000 172 -3.4191 1.00000 173 -3.4075 1.00000 174 -3.3959 1.00000 175 -3.3823 1.00000 176 -3.3757 1.00000 177 -3.3659 1.00000 178 -3.3553 1.00000 179 -3.3467 1.00000 180 -3.3335 1.00000 181 -3.2909 1.00000 182 -3.2724 1.00000 183 -3.2622 1.00000 184 -3.2454 1.00000 185 -3.2320 1.00000 186 -3.2283 1.00000 187 -3.2108 1.00000 188 -3.1973 1.00000 189 -3.1893 1.00000 190 -3.1873 1.00000 191 -3.1729 1.00000 192 -3.1708 1.00000 193 -3.1635 1.00000 194 -3.1582 1.00000 195 -3.1476 1.00000 196 -3.1294 1.00000 197 -3.0913 1.00000 198 -3.0797 1.00000 199 -2.9988 1.00000 200 -2.9835 1.00000 201 -2.9685 1.00000 202 -2.9094 1.00000 203 -2.8952 1.00000 204 -2.8882 1.00000 205 -2.8760 1.00000 206 -2.8700 1.00000 207 -2.8560 1.00000 208 -2.8280 1.00000 209 -2.7783 1.00000 210 -2.7757 1.00000 211 -2.7641 1.00000 212 -2.7577 1.00000 213 -2.7224 1.00000 214 -2.6292 1.00000 215 -2.6126 1.00000 216 -2.6028 1.00000 217 -2.5932 1.00000 218 -2.5754 1.00000 219 -2.5492 1.00000 220 -2.5335 1.00000 221 -2.4635 1.00000 222 -2.4368 1.00000 223 -2.4329 1.00000 224 -2.4249 1.00000 225 -2.4225 1.00000 226 -2.4196 1.00000 227 -2.4142 1.00000 228 -2.4055 1.00000 229 -2.3984 1.00000 230 -2.3828 1.00000 231 -2.3654 1.00000 232 -2.3565 1.00000 233 -2.3492 1.00000 234 -2.3178 1.00000 235 -2.3125 1.00000 236 -2.2959 1.00000 237 -2.2752 1.00000 238 -2.2255 1.00000 239 -2.2156 1.00000 240 -2.2100 1.00000 241 -2.1881 1.00000 242 -2.1640 1.00000 243 -2.1450 1.00000 244 -2.1142 1.00000 245 -2.0528 1.00000 246 -2.0419 1.00000 247 -2.0115 1.00000 248 -1.9967 1.00000 249 -1.9704 1.00000 250 -1.9600 1.00000 251 -1.9550 1.00000 252 -1.9376 1.00000 253 -1.8605 1.00000 254 -1.8539 1.00000 255 -1.8294 1.00000 256 -1.8204 1.00000 257 -1.7589 1.00000 258 -1.7560 1.00000 259 -1.6720 1.00000 260 -1.6599 1.00000 261 -1.6561 1.00000 262 -1.6300 1.00000 263 -1.6248 1.00000 264 -1.6091 1.00000 265 -1.5974 1.00000 266 -1.5654 1.00000 267 -1.5343 1.00000 268 -1.4754 1.00000 269 -1.4557 1.00000 270 -1.4504 1.00000 271 -1.4441 1.00000 272 -1.4341 1.00000 273 -1.4301 1.00000 274 -1.3920 1.00000 275 -1.3850 1.00000 276 -1.3685 1.00000 277 -1.3608 1.00000 278 -1.3570 1.00000 279 -1.3455 1.00000 280 -1.3441 1.00000 281 -1.3193 1.00000 282 -1.3121 1.00000 283 -1.2978 1.00000 284 -1.2780 1.00000 285 -1.2553 1.00000 286 -1.2396 1.00000 287 -1.2220 1.00000 288 -1.2088 1.00000 289 -1.1848 1.00000 290 -1.1557 1.00000 291 -1.1487 1.00000 292 -1.1039 1.00000 293 -1.0935 1.00000 294 -1.0889 1.00000 295 -1.0825 1.00000 296 -1.0738 1.00000 297 -1.0531 1.00000 298 -0.9281 1.00000 299 -0.9202 1.00000 300 -0.9105 1.00000 301 -0.8772 1.00000 302 -0.8684 1.00000 303 -0.8627 1.00000 304 -0.8189 1.00000 305 -0.8135 1.00000 306 -0.7894 1.00000 307 -0.7599 1.00000 308 -0.7488 1.00000 309 -0.7327 1.00000 310 -0.6999 1.00000 311 -0.6862 1.00000 312 -0.6841 1.00000 313 -0.6601 1.00000 314 -0.6343 1.00000 315 -0.6230 1.00000 316 -0.6191 1.00000 317 -0.5772 1.00000 318 -0.5693 1.00000 319 -0.5626 1.00000 320 -0.5504 1.00000 321 -0.5107 1.00000 322 -0.4929 1.00000 323 -0.4685 1.00000 324 -0.4656 1.00000 325 -0.4491 1.00000 326 -0.4407 1.00000 327 -0.4387 1.00000 328 -0.4257 1.00001 329 -0.4201 1.00002 330 -0.3896 1.00061 331 -0.3837 1.00107 332 -0.3788 1.00164 333 -0.3734 1.00257 334 -0.3657 1.00465 335 -0.3543 1.00991 336 -0.3378 1.02299 337 -0.2611 0.55573 338 -0.2469 0.32004 339 -0.2433 0.26601 340 -0.2367 0.17590 341 -0.1882 -0.03207 342 -0.1828 -0.02768 343 -0.1758 -0.02125 344 -0.1733 -0.01897 345 -0.1703 -0.01648 346 -0.1691 -0.01545 347 -0.1416 -0.00245 348 -0.1404 -0.00224 349 -0.0036 -0.00000 350 0.0149 -0.00000 351 0.0202 -0.00000 352 0.0421 -0.00000 353 0.0441 -0.00000 354 0.0728 -0.00000 355 0.0757 -0.00000 356 0.0924 -0.00000 357 0.2825 -0.00000 358 0.4055 -0.00000 359 0.4178 -0.00000 360 0.4209 -0.00000 361 0.5195 -0.00000 362 0.5489 -0.00000 363 0.6019 -0.00000 364 0.6115 -0.00000 365 0.6735 -0.00000 366 1.2279 0.00000 367 1.3555 0.00000 368 1.3568 0.00000 369 1.4178 0.00000 370 1.4945 0.00000 371 1.5705 0.00000 372 1.6537 0.00000 373 1.6970 0.00000 374 1.7264 0.00000 375 1.7335 0.00000 376 1.8362 0.00000 377 1.9228 0.00000 378 2.0511 0.00000 379 2.0560 0.00000 380 2.2354 0.00000 381 2.2415 0.00000 382 2.6881 0.00000 383 2.7211 0.00000 384 2.7531 0.00000 385 2.7611 0.00000 386 2.9125 0.00000 387 3.0201 0.00000 388 3.2685 0.00000 389 3.2780 0.00000 390 3.2895 0.00000 391 3.3353 0.00000 392 3.6845 0.00000 393 3.7680 0.00000 394 3.7869 0.00000 395 3.9206 0.00000 396 3.9920 0.00000 397 4.0465 0.00000 398 4.0578 0.00000 399 4.2017 0.00000 400 4.2271 0.00000 401 4.5155 0.00000 402 4.8724 0.00000 403 5.0070 0.00000 404 5.0120 0.00000 405 5.1764 0.00000 406 5.2095 0.00000 407 5.2603 0.00000 408 5.3527 0.00000 409 5.3820 0.00000 410 5.4322 0.00000 411 5.4644 0.00000 412 5.4889 0.00000 413 5.5496 0.00000 414 5.6865 0.00000 415 5.7178 0.00000 416 5.7484 0.00000 417 5.8129 0.00000 418 5.8849 0.00000 419 5.9168 0.00000 420 5.9382 0.00000 421 5.9470 0.00000 422 5.9547 0.00000 423 5.9722 0.00000 424 5.9991 0.00000 425 6.0477 0.00000 426 6.1092 0.00000 427 6.2180 0.00000 428 6.2313 0.00000 429 6.3567 0.00000 430 6.4666 0.00000 431 6.5498 0.00000 432 6.6180 0.00000 433 6.6439 0.00000 434 6.6715 0.00000 435 6.6837 0.00000 436 6.7279 0.00000 437 6.7567 0.00000 438 6.7710 0.00000 439 6.8310 0.00000 440 6.8535 0.00000 441 6.8871 0.00000 442 6.9031 0.00000 443 6.9920 0.00000 444 7.1014 0.00000 445 7.2264 0.00000 446 7.2603 0.00000 447 7.3466 0.00000 448 7.5610 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0719 1.00000 2 -21.0754 1.00000 3 -20.8518 1.00000 4 -20.0817 1.00000 5 -11.0546 1.00000 6 -9.3714 1.00000 7 -9.1582 1.00000 8 -9.1467 1.00000 9 -9.1410 1.00000 10 -8.8026 1.00000 11 -7.8253 1.00000 12 -7.8093 1.00000 13 -7.8040 1.00000 14 -7.4542 1.00000 15 -7.4527 1.00000 16 -7.4501 1.00000 17 -7.0077 1.00000 18 -6.9864 1.00000 19 -6.9810 1.00000 20 -6.9797 1.00000 21 -6.9737 1.00000 22 -6.9696 1.00000 23 -6.9296 1.00000 24 -6.7601 1.00000 25 -6.7135 1.00000 26 -6.6969 1.00000 27 -6.6790 1.00000 28 -6.6731 1.00000 29 -6.6708 1.00000 30 -6.6241 1.00000 31 -6.6187 1.00000 32 -6.6157 1.00000 33 -6.6129 1.00000 34 -6.6108 1.00000 35 -6.6080 1.00000 36 -6.6005 1.00000 37 -6.4863 1.00000 38 -6.4722 1.00000 39 -6.4659 1.00000 40 -6.4637 1.00000 41 -6.4615 1.00000 42 -6.4568 1.00000 43 -6.4204 1.00000 44 -6.4166 1.00000 45 -6.4098 1.00000 46 -6.3222 1.00000 47 -6.1777 1.00000 48 -6.1722 1.00000 49 -6.1693 1.00000 50 -6.1669 1.00000 51 -6.1631 1.00000 52 -6.1624 1.00000 53 -6.0520 1.00000 54 -6.0438 1.00000 55 -6.0403 1.00000 56 -6.0184 1.00000 57 -5.9790 1.00000 58 -5.9742 1.00000 59 -5.9703 1.00000 60 -5.9651 1.00000 61 -5.9568 1.00000 62 -5.8168 1.00000 63 -5.6958 1.00000 64 -5.6913 1.00000 65 -5.6848 1.00000 66 -5.6714 1.00000 67 -5.6668 1.00000 68 -5.6640 1.00000 69 -5.6604 1.00000 70 -5.6573 1.00000 71 -5.6470 1.00000 72 -5.6361 1.00000 73 -5.6262 1.00000 74 -5.6177 1.00000 75 -5.5406 1.00000 76 -5.5351 1.00000 77 -5.5235 1.00000 78 -5.5219 1.00000 79 -5.5205 1.00000 80 -5.5182 1.00000 81 -5.4299 1.00000 82 -5.3997 1.00000 83 -5.3927 1.00000 84 -5.3332 1.00000 85 -5.1866 1.00000 86 -5.1801 1.00000 87 -5.1672 1.00000 88 -5.0620 1.00000 89 -5.0554 1.00000 90 -5.0502 1.00000 91 -5.0471 1.00000 92 -5.0448 1.00000 93 -5.0359 1.00000 94 -5.0286 1.00000 95 -5.0238 1.00000 96 -5.0203 1.00000 97 -5.0045 1.00000 98 -4.9951 1.00000 99 -4.9035 1.00000 100 -4.9027 1.00000 101 -4.9005 1.00000 102 -4.7952 1.00000 103 -4.7163 1.00000 104 -4.7133 1.00000 105 -4.7020 1.00000 106 -4.7007 1.00000 107 -4.6956 1.00000 108 -4.6878 1.00000 109 -4.6776 1.00000 110 -4.5644 1.00000 111 -4.5544 1.00000 112 -4.5512 1.00000 113 -4.4506 1.00000 114 -4.4331 1.00000 115 -4.4287 1.00000 116 -4.3442 1.00000 117 -4.3343 1.00000 118 -4.3307 1.00000 119 -4.3297 1.00000 120 -4.3230 1.00000 121 -4.3179 1.00000 122 -4.3165 1.00000 123 -4.3143 1.00000 124 -4.3068 1.00000 125 -4.3044 1.00000 126 -4.3016 1.00000 127 -4.2936 1.00000 128 -4.1037 1.00000 129 -4.0465 1.00000 130 -4.0326 1.00000 131 -4.0195 1.00000 132 -4.0096 1.00000 133 -3.9991 1.00000 134 -3.9938 1.00000 135 -3.9925 1.00000 136 -3.9851 1.00000 137 -3.9434 1.00000 138 -3.9325 1.00000 139 -3.8755 1.00000 140 -3.8647 1.00000 141 -3.8571 1.00000 142 -3.8522 1.00000 143 -3.8461 1.00000 144 -3.8422 1.00000 145 -3.8255 1.00000 146 -3.7914 1.00000 147 -3.7573 1.00000 148 -3.7507 1.00000 149 -3.7465 1.00000 150 -3.7445 1.00000 151 -3.7416 1.00000 152 -3.7391 1.00000 153 -3.7190 1.00000 154 -3.7140 1.00000 155 -3.6995 1.00000 156 -3.6839 1.00000 157 -3.6780 1.00000 158 -3.6666 1.00000 159 -3.6549 1.00000 160 -3.6334 1.00000 161 -3.6239 1.00000 162 -3.6042 1.00000 163 -3.5959 1.00000 164 -3.5539 1.00000 165 -3.5373 1.00000 166 -3.5297 1.00000 167 -3.4923 1.00000 168 -3.4671 1.00000 169 -3.4642 1.00000 170 -3.4599 1.00000 171 -3.4554 1.00000 172 -3.4508 1.00000 173 -3.4477 1.00000 174 -3.4449 1.00000 175 -3.4390 1.00000 176 -3.4233 1.00000 177 -3.4107 1.00000 178 -3.4050 1.00000 179 -3.3893 1.00000 180 -3.3710 1.00000 181 -3.3695 1.00000 182 -3.3619 1.00000 183 -3.3176 1.00000 184 -3.3144 1.00000 185 -3.3033 1.00000 186 -3.2870 1.00000 187 -3.2764 1.00000 188 -3.2594 1.00000 189 -3.2127 1.00000 190 -3.1953 1.00000 191 -3.1621 1.00000 192 -3.1390 1.00000 193 -3.1343 1.00000 194 -3.1298 1.00000 195 -3.1174 1.00000 196 -3.0274 1.00000 197 -3.0214 1.00000 198 -3.0176 1.00000 199 -3.0127 1.00000 200 -2.9926 1.00000 201 -2.9770 1.00000 202 -2.9502 1.00000 203 -2.9413 1.00000 204 -2.8881 1.00000 205 -2.8635 1.00000 206 -2.8577 1.00000 207 -2.8393 1.00000 208 -2.8343 1.00000 209 -2.7395 1.00000 210 -2.7244 1.00000 211 -2.7155 1.00000 212 -2.5942 1.00000 213 -2.4763 1.00000 214 -2.4687 1.00000 215 -2.4604 1.00000 216 -2.4259 1.00000 217 -2.3809 1.00000 218 -2.3792 1.00000 219 -2.3764 1.00000 220 -2.3741 1.00000 221 -2.3689 1.00000 222 -2.3629 1.00000 223 -2.3428 1.00000 224 -2.3349 1.00000 225 -2.3294 1.00000 226 -2.2883 1.00000 227 -2.2838 1.00000 228 -2.2752 1.00000 229 -2.2626 1.00000 230 -2.2371 1.00000 231 -2.2248 1.00000 232 -2.2222 1.00000 233 -2.2183 1.00000 234 -2.2102 1.00000 235 -2.2074 1.00000 236 -2.1948 1.00000 237 -2.1851 1.00000 238 -2.1734 1.00000 239 -2.1120 1.00000 240 -2.1062 1.00000 241 -2.0968 1.00000 242 -2.0932 1.00000 243 -2.0808 1.00000 244 -2.0761 1.00000 245 -2.0674 1.00000 246 -2.0352 1.00000 247 -1.9809 1.00000 248 -1.9612 1.00000 249 -1.9570 1.00000 250 -1.9497 1.00000 251 -1.9451 1.00000 252 -1.9329 1.00000 253 -1.9266 1.00000 254 -1.9250 1.00000 255 -1.9089 1.00000 256 -1.8969 1.00000 257 -1.8743 1.00000 258 -1.8608 1.00000 259 -1.8583 1.00000 260 -1.8474 1.00000 261 -1.7957 1.00000 262 -1.6311 1.00000 263 -1.6128 1.00000 264 -1.5383 1.00000 265 -1.5188 1.00000 266 -1.5052 1.00000 267 -1.4898 1.00000 268 -1.4580 1.00000 269 -1.4524 1.00000 270 -1.4494 1.00000 271 -1.4433 1.00000 272 -1.4395 1.00000 273 -1.4202 1.00000 274 -1.3502 1.00000 275 -1.3355 1.00000 276 -1.3237 1.00000 277 -1.2441 1.00000 278 -1.2391 1.00000 279 -1.2370 1.00000 280 -1.2358 1.00000 281 -1.2331 1.00000 282 -1.2273 1.00000 283 -1.2171 1.00000 284 -1.2038 1.00000 285 -1.1740 1.00000 286 -1.1118 1.00000 287 -1.1029 1.00000 288 -1.0882 1.00000 289 -1.0818 1.00000 290 -1.0785 1.00000 291 -1.0727 1.00000 292 -1.0706 1.00000 293 -1.0671 1.00000 294 -1.0639 1.00000 295 -1.0596 1.00000 296 -1.0451 1.00000 297 -1.0375 1.00000 298 -1.0329 1.00000 299 -1.0287 1.00000 300 -1.0194 1.00000 301 -0.9712 1.00000 302 -0.9487 1.00000 303 -0.9176 1.00000 304 -0.8439 1.00000 305 -0.7842 1.00000 306 -0.7810 1.00000 307 -0.7769 1.00000 308 -0.7703 1.00000 309 -0.7617 1.00000 310 -0.7562 1.00000 311 -0.6679 1.00000 312 -0.6641 1.00000 313 -0.6615 1.00000 314 -0.5952 1.00000 315 -0.5874 1.00000 316 -0.5866 1.00000 317 -0.5822 1.00000 318 -0.5754 1.00000 319 -0.5644 1.00000 320 -0.5563 1.00000 321 -0.5515 1.00000 322 -0.5412 1.00000 323 -0.4969 1.00000 324 -0.4862 1.00000 325 -0.4854 1.00000 326 -0.4835 1.00000 327 -0.4789 1.00000 328 -0.4771 1.00000 329 -0.4422 1.00000 330 -0.4381 1.00000 331 -0.4354 1.00000 332 -0.4290 1.00001 333 -0.4270 1.00001 334 -0.4242 1.00001 335 -0.4187 1.00003 336 -0.4130 1.00005 337 -0.4103 1.00007 338 -0.4077 1.00009 339 -0.4051 1.00013 340 -0.3894 1.00062 341 -0.3787 1.00165 342 -0.3729 1.00268 343 -0.3078 1.02524 344 -0.1455 -0.00336 345 -0.1415 -0.00244 346 -0.1374 -0.00174 347 -0.1350 -0.00141 348 -0.1297 -0.00088 349 -0.1232 -0.00047 350 -0.0939 -0.00002 351 -0.0906 -0.00001 352 -0.0857 -0.00001 353 0.1927 -0.00000 354 0.1980 -0.00000 355 0.2038 -0.00000 356 0.2071 -0.00000 357 0.2106 -0.00000 358 0.2131 -0.00000 359 0.4243 -0.00000 360 0.4293 -0.00000 361 0.4347 -0.00000 362 0.4375 -0.00000 363 0.4392 -0.00000 364 0.4419 -0.00000 365 0.5430 -0.00000 366 0.5699 -0.00000 367 0.5897 -0.00000 368 0.9579 -0.00000 369 0.9773 -0.00000 370 1.0681 -0.00000 371 1.3770 0.00000 372 1.4601 0.00000 373 1.4760 0.00000 374 1.4829 0.00000 375 1.4985 0.00000 376 1.5655 0.00000 377 1.7069 0.00000 378 2.4356 0.00000 379 2.5233 0.00000 380 2.5735 0.00000 381 2.6393 0.00000 382 2.6734 0.00000 383 2.7391 0.00000 384 3.0420 0.00000 385 3.0474 0.00000 386 3.0570 0.00000 387 3.5057 0.00000 388 3.5243 0.00000 389 3.5313 0.00000 390 3.6553 0.00000 391 3.7373 0.00000 392 3.7628 0.00000 393 3.7761 0.00000 394 3.7874 0.00000 395 3.8377 0.00000 396 3.9660 0.00000 397 3.9952 0.00000 398 4.0225 0.00000 399 4.3231 0.00000 400 4.3934 0.00000 401 4.4169 0.00000 402 4.4746 0.00000 403 4.6482 0.00000 404 4.6978 0.00000 405 4.7037 0.00000 406 4.8779 0.00000 407 5.0940 0.00000 408 5.2571 0.00000 409 5.3360 0.00000 410 5.4065 0.00000 411 5.4514 0.00000 412 5.5878 0.00000 413 5.6948 0.00000 414 5.7591 0.00000 415 5.7721 0.00000 416 5.8111 0.00000 417 5.8303 0.00000 418 5.8498 0.00000 419 5.8979 0.00000 420 5.9367 0.00000 421 5.9930 0.00000 422 6.0209 0.00000 423 6.0771 0.00000 424 6.1666 0.00000 425 6.2839 0.00000 426 6.3767 0.00000 427 6.4000 0.00000 428 6.4023 0.00000 429 6.4216 0.00000 430 6.4454 0.00000 431 6.4841 0.00000 432 6.5334 0.00000 433 6.5900 0.00000 434 6.6024 0.00000 435 6.6460 0.00000 436 6.6786 0.00000 437 6.7202 0.00000 438 6.7992 0.00000 439 6.8741 0.00000 440 6.9072 0.00000 441 6.9559 0.00000 442 6.9760 0.00000 443 7.1371 0.00000 444 7.4203 0.00000 445 7.4928 0.00000 446 7.6657 0.00000 447 8.0829 0.00000 448 8.1006 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 -6.707 0.000 0.000 -0.012 0.000 -6.803 0.000 0.000 0.000 -6.589 -0.000 -0.000 -0.011 0.000 -6.689 -0.000 0.000 -0.000 -6.582 0.000 0.000 0.000 -0.000 -6.682 -0.012 -0.000 0.000 -6.591 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.000 0.000 -6.707 0.000 -0.011 0.000 -6.803 0.000 0.000 -0.012 0.000 -6.884 0.000 0.000 0.000 -6.689 -0.000 -0.000 -0.011 0.000 -6.773 -0.000 0.000 -0.000 -6.682 0.000 0.000 0.000 -0.000 -6.766 -0.012 -0.000 0.000 -6.690 0.000 -0.011 -0.000 0.000 0.000 -0.011 0.000 0.000 -6.803 0.000 -0.011 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052 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 -6.707 0.000 0.000 -0.012 0.000 -6.803 0.000 0.000 0.000 -6.589 -0.000 -0.000 -0.011 0.000 -6.689 -0.000 0.000 -0.000 -6.582 0.000 0.000 0.000 -0.000 -6.682 -0.012 -0.000 0.000 -6.591 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.000 0.000 -6.707 0.000 -0.011 0.000 -6.803 0.000 0.000 -0.012 0.000 -6.884 0.000 0.000 0.000 -6.689 -0.000 -0.000 -0.011 0.000 -6.773 -0.000 0.000 -0.000 -6.682 0.000 0.000 0.000 -0.000 -6.766 -0.012 -0.000 0.000 -6.690 0.000 -0.011 -0.000 0.000 0.000 -0.011 0.000 0.000 -6.803 0.000 -0.011 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052 0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.000 0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.145 0.000 0.003 -0.230 0.004 -2.110 -0.002 -0.001 0.051 -0.002 -0.002 0.001 0.000 -0.001 -0.050 0.000 0.000 4.029 -0.003 0.003 -0.221 -0.001 -2.217 0.001 -0.003 0.052 -0.001 0.001 -0.263 -0.001 -0.001 0.015 0.003 -0.003 4.322 0.007 -0.001 -0.001 0.001 -2.743 -0.006 0.001 0.859 -0.141 0.001 -0.324 -0.000 -0.000 -0.230 0.003 0.007 4.007 0.004 0.059 -0.003 -0.006 -2.204 -0.003 -0.003 0.000 -0.000 -0.001 -0.264 0.000 0.004 -0.221 -0.001 0.004 3.147 -0.002 0.044 0.001 -0.003 -2.113 -0.003 0.001 -0.049 -0.000 0.000 0.003 -2.110 -0.001 -0.001 0.059 -0.002 2.707 0.003 0.000 0.069 0.001 0.002 -0.000 -0.000 0.000 0.050 0.000 -0.002 -2.217 0.001 -0.003 0.044 0.003 2.236 0.000 0.003 0.075 0.000 0.000 0.249 0.001 0.001 -0.017 -0.001 0.001 -2.743 -0.006 0.001 0.000 0.000 2.939 0.005 -0.001 -0.747 0.099 -0.001 0.378 0.001 0.000 0.051 -0.003 -0.006 -2.204 -0.003 0.069 0.003 0.005 2.230 0.003 0.003 -0.001 0.000 0.001 0.250 -0.000 -0.002 0.052 0.001 -0.003 -2.113 0.001 0.075 -0.001 0.003 2.711 0.002 0.000 0.048 0.000 -0.000 -0.003 -0.002 -0.001 0.859 -0.003 -0.003 0.002 0.000 -0.747 0.003 0.002 2.314 -0.468 0.001 0.188 -0.000 -0.000 0.001 0.001 -0.141 0.000 0.001 -0.000 0.000 0.099 -0.001 0.000 -0.468 0.118 -0.000 -0.068 -0.000 0.000 0.000 -0.263 0.001 -0.000 -0.049 -0.000 0.249 -0.001 0.000 0.048 0.001 -0.000 0.279 -0.000 0.000 -0.014 -0.001 -0.001 -0.324 -0.001 -0.000 0.000 0.001 0.378 0.001 0.000 0.188 -0.068 -0.000 0.153 0.000 0.000 -0.050 -0.001 -0.000 -0.264 0.000 0.050 0.001 0.001 0.250 -0.000 -0.000 -0.000 0.000 0.000 0.280 -0.000 0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 0.000 -0.000 0.001 0.000 -0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.80123 E6 (eV) : -19.9986 E8 (eV) : -17.8026 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389853.15100389132.42689************ -364.26080 -101.20019 50.41630 Hartree400059.81913399480.37739************ -262.45542 -111.40717 68.79800 E(xc) -2990.39284 -2990.75090 -3009.19877 -0.39335 -0.04543 -0.03448 Local ************************807823.59896 614.57928 214.28642 -123.31165 n-local 309.02772 307.10273 242.09275 0.32687 2.65894 -0.73853 augment 3335.88891 3336.60062 3450.90888 0.25094 -1.31952 -0.11088 Kinetic 9857.07835 9856.10011 10165.34633 12.52698 -5.73470 4.69734 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.72462 -39.57551 -26.71914 -0.03714 0.01282 -0.00711 ------------------------------------------------------------------------------------- Total -66.85504 -67.85431 0.08352 0.53735 -2.74883 -0.29103 in kB -34.63472 -35.15240 0.04327 0.27838 -1.42405 -0.15077 external pressure = -23.25 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.465E+00 0.446E+00 0.287E+04 0.453E+00 -.427E+00 -.287E+04 0.557E-02 -.182E-01 -.101E+01 -.454E-04 -.177E-02 0.448E-01 -.188E+00 -.350E+00 0.288E+04 0.175E+00 0.363E+00 -.287E+04 0.165E-01 -.813E-02 -.986E+00 -.244E-02 -.100E-02 0.437E-01 -.976E-01 -.316E+00 0.287E+04 0.118E+00 0.323E+00 -.287E+04 -.148E-01 0.895E-03 -.101E+01 -.133E-02 0.759E-04 0.451E-01 0.109E+01 -.701E+00 0.287E+04 -.107E+01 0.734E+00 -.287E+04 -.215E-01 -.335E-01 -.101E+01 -.139E-02 -.359E-03 0.453E-01 0.648E+00 0.373E+00 0.287E+04 -.654E+00 -.402E+00 -.287E+04 0.536E-02 0.349E-01 -.101E+01 0.183E-03 -.633E-03 0.454E-01 -.151E-01 0.479E+00 0.287E+04 0.150E-01 -.474E+00 -.287E+04 0.594E-02 -.841E-02 -.107E+01 0.970E-03 -.367E-03 0.457E-01 -.511E+00 0.104E+01 0.287E+04 0.526E+00 -.104E+01 -.287E+04 -.178E-01 0.575E-02 -.104E+01 0.851E-03 0.126E-03 0.450E-01 0.651E+00 0.616E-01 0.287E+04 -.664E+00 -.624E-01 -.287E+04 0.248E-01 0.320E-02 -.102E+01 -.240E-02 0.689E-03 0.447E-01 0.684E-01 -.772E+00 0.287E+04 -.540E-01 0.800E+00 -.287E+04 -.158E-01 -.279E-01 -.102E+01 0.215E-02 -.820E-03 0.460E-01 0.156E+00 -.504E+00 0.287E+04 -.176E+00 0.521E+00 -.287E+04 0.142E-01 -.122E-01 -.102E+01 0.138E-02 -.884E-03 0.457E-01 -.100E+01 -.436E+00 0.287E+04 0.982E+00 0.441E+00 -.287E+04 0.173E-01 0.428E-03 -.101E+01 0.168E-02 -.153E-02 0.445E-01 0.352E+00 -.103E+01 0.287E+04 -.352E+00 0.105E+01 -.287E+04 0.580E-02 -.137E-01 -.102E+01 -.425E-05 0.901E-03 0.460E-01 -.630E+00 0.576E+00 0.287E+04 0.653E+00 -.584E+00 -.287E+04 -.276E-01 0.123E-01 -.105E+01 0.251E-02 0.288E-03 0.448E-01 -.527E+00 0.766E+00 0.287E+04 0.537E+00 -.762E+00 -.287E+04 -.542E-02 -.598E-02 -.102E+01 0.131E-03 0.240E-02 0.451E-01 -.136E+00 0.623E+00 0.287E+04 0.146E+00 -.632E+00 -.287E+04 -.157E-01 0.372E-02 -.990E+00 -.108E-02 0.124E-02 0.442E-01 0.524E+00 0.260E+00 0.287E+04 -.545E+00 -.266E+00 -.287E+04 0.225E-01 0.383E-02 -.990E+00 -.118E-02 0.164E-02 0.453E-01 0.832E+00 -.212E+01 0.107E+04 -.845E+00 0.212E+01 -.107E+04 0.126E-01 0.350E-02 -.398E+00 0.221E-02 -.163E-02 0.154E+00 -.123E+01 0.838E+00 0.107E+04 0.124E+01 -.823E+00 -.107E+04 -.254E-01 -.230E-01 -.404E+00 0.736E-03 -.144E-02 0.153E+00 -.283E+01 -.226E+01 0.107E+04 0.282E+01 0.229E+01 -.107E+04 0.123E-01 -.380E-01 -.421E+00 -.123E-02 -.145E-02 0.153E+00 0.551E+01 0.122E+01 0.107E+04 -.549E+01 -.120E+01 -.107E+04 -.409E-01 -.164E-01 -.403E+00 0.575E-03 0.142E-03 0.154E+00 -.732E+00 0.134E+01 0.106E+04 0.699E+00 -.133E+01 -.106E+04 0.452E-01 -.883E-02 -.381E+00 0.215E-03 0.153E-04 0.155E+00 0.345E+01 0.514E+01 0.106E+04 -.341E+01 -.513E+01 -.106E+04 -.261E-01 -.246E-01 -.413E+00 -.186E-02 0.214E-02 0.156E+00 0.752E+00 -.163E+01 0.107E+04 -.736E+00 0.167E+01 -.107E+04 -.141E-01 -.423E-01 -.358E+00 -.303E-02 0.506E-03 0.154E+00 0.246E+01 0.289E+01 0.106E+04 -.235E+01 -.286E+01 -.106E+04 -.122E+00 -.531E-01 -.484E+00 -.700E-03 -.316E-04 0.154E+00 -.529E+01 0.127E+01 0.107E+04 0.526E+01 -.120E+01 -.107E+04 0.546E-01 -.874E-01 -.426E+00 -.218E-03 0.258E-03 0.153E+00 -.116E+01 -.643E+01 0.107E+04 0.118E+01 0.642E+01 -.107E+04 -.952E-02 0.116E-01 -.405E+00 -.207E-02 0.245E-03 0.153E+00 0.104E+01 0.104E+01 0.107E+04 -.104E+01 -.106E+01 -.107E+04 0.209E-01 0.154E-02 -.405E+00 -.110E-02 0.178E-02 0.154E+00 0.305E+01 -.628E+01 0.107E+04 -.306E+01 0.625E+01 -.107E+04 -.461E-02 0.497E-01 -.403E+00 0.110E-02 -.246E-03 0.154E+00 -.350E+01 0.381E+01 0.107E+04 0.349E+01 -.379E+01 -.107E+04 0.108E-01 -.236E-01 -.415E+00 0.169E-02 -.471E-03 0.155E+00 -.296E+00 0.687E-01 0.106E+04 0.278E+00 -.624E-01 -.106E+04 0.131E-01 0.228E-02 -.433E+00 0.285E-02 -.765E-03 0.155E+00 -.215E+01 0.622E+01 0.107E+04 0.208E+01 -.622E+01 -.107E+04 0.100E+00 -.192E-01 -.408E+00 0.857E-03 0.141E-02 0.156E+00 0.244E+00 -.422E+01 0.106E+04 -.218E+00 0.413E+01 -.106E+04 -.278E-01 0.104E+00 -.487E+00 -.480E-04 -.378E-03 0.154E+00 0.109E+02 0.209E+02 -.748E+03 -.108E+02 -.209E+02 0.747E+03 -.464E-01 -.659E-01 0.205E+00 -.999E-03 0.198E-03 0.155E+00 0.180E+02 -.584E+01 -.740E+03 -.180E+02 0.583E+01 0.740E+03 -.120E-01 -.778E-03 0.269E+00 0.255E-04 -.406E-03 0.155E+00 0.136E+02 0.120E+02 -.773E+03 -.136E+02 -.119E+02 0.773E+03 -.819E-01 -.475E-01 0.235E+00 0.732E-03 0.372E-03 0.154E+00 0.359E+01 -.323E+01 -.764E+03 -.365E+01 0.320E+01 0.763E+03 0.413E-01 0.288E-01 0.380E+00 0.235E-02 -.142E-02 0.153E+00 0.203E+01 0.156E+02 -.772E+03 -.198E+01 -.156E+02 0.771E+03 -.669E-01 -.184E-01 0.397E+00 0.116E-02 0.128E-02 0.156E+00 -.413E+01 -.604E+01 -.775E+03 0.412E+01 0.604E+01 0.774E+03 0.200E-01 0.119E-02 0.417E+00 0.146E-02 0.919E-03 0.154E+00 0.393E+01 0.708E+01 -.773E+03 -.392E+01 -.713E+01 0.773E+03 -.191E-02 0.433E-01 0.409E+00 -.205E-03 0.266E-02 0.155E+00 0.772E+01 -.788E+01 -.767E+03 -.770E+01 0.794E+01 0.767E+03 -.198E-01 -.458E-01 0.396E+00 0.205E-02 0.246E-03 0.155E+00 -.183E+02 -.796E+01 -.755E+03 0.183E+02 0.790E+01 0.754E+03 0.456E-01 0.607E-01 0.351E+00 -.701E-05 -.184E-02 0.152E+00 -.127E+02 0.174E+02 -.742E+03 0.127E+02 -.174E+02 0.742E+03 -.326E-01 -.197E-01 0.466E+00 -.345E-03 -.167E-02 0.154E+00 -.404E+01 -.106E+02 -.729E+03 0.408E+01 0.106E+02 0.728E+03 -.265E-01 0.310E-01 0.148E+00 -.239E-02 -.693E-03 0.153E+00 -.106E+02 0.721E+01 -.769E+03 0.106E+02 -.724E+01 0.768E+03 0.466E-01 0.110E-01 0.435E+00 0.617E-03 -.147E-02 0.153E+00 -.765E+01 -.185E+02 -.760E+03 0.765E+01 0.185E+02 0.760E+03 0.746E-02 0.679E-02 0.446E+00 -.187E-02 0.992E-03 0.153E+00 -.188E+01 -.227E+01 -.775E+03 0.184E+01 0.229E+01 0.774E+03 0.515E-01 -.184E-01 0.424E+00 -.961E-03 0.105E-02 0.153E+00 0.421E+01 -.234E+02 -.763E+03 -.420E+01 0.234E+02 0.763E+03 -.429E-02 0.102E+00 0.243E+00 -.164E-02 0.795E-04 0.153E+00 -.433E+01 0.616E+01 -.775E+03 0.432E+01 -.611E+01 0.774E+03 0.288E-01 -.552E-01 0.402E+00 -.104E-04 -.240E-03 0.154E+00 0.166E+02 0.660E+02 -.241E+04 -.165E+02 -.667E+02 0.241E+04 -.140E+00 0.760E+00 0.186E+01 -.192E-02 -.197E-02 0.465E-01 0.300E+02 0.691E+02 -.259E+04 -.299E+02 -.693E+02 0.259E+04 -.407E-01 0.154E+00 0.105E+01 0.723E-03 0.107E-02 0.464E-01 0.811E+02 0.631E+02 -.250E+04 -.817E+02 -.641E+02 0.250E+04 0.593E+00 0.996E+00 0.258E+01 0.398E-03 -.182E-04 0.463E-01 -.156E+02 0.808E+02 -.259E+04 0.157E+02 -.808E+02 0.259E+04 -.474E-01 -.854E-01 0.715E+00 -.106E-02 -.998E-03 0.445E-01 0.292E+02 -.937E+02 -.245E+04 -.287E+02 0.948E+02 0.245E+04 -.516E+00 -.106E+01 0.214E+01 -.238E-02 -.525E-03 0.481E-01 0.116E+02 -.254E+02 -.262E+04 -.117E+02 0.255E+02 0.262E+04 0.931E-01 -.109E+00 0.923E+00 -.107E-02 -.258E-03 0.464E-01 0.546E+02 -.326E+02 -.257E+04 -.550E+02 0.329E+02 0.257E+04 0.394E+00 -.232E+00 0.120E+01 0.214E-02 0.124E-03 0.484E-01 0.819E+01 0.831E+01 -.263E+04 -.821E+01 -.826E+01 0.263E+04 0.758E-02 -.325E-01 0.102E+01 0.196E-02 0.186E-02 0.474E-01 0.148E+02 0.202E+02 -.263E+04 -.149E+02 -.203E+02 0.263E+04 0.516E-01 0.158E+00 0.105E+01 0.111E-02 0.163E-02 0.462E-01 -.616E+00 0.144E+02 -.261E+04 0.447E+00 -.144E+02 0.261E+04 0.154E+00 0.149E-01 0.106E+01 0.217E-02 -.718E-03 0.461E-01 -.297E+02 0.222E+02 -.262E+04 0.297E+02 -.222E+02 0.262E+04 0.234E-01 0.110E-01 0.101E+01 -.758E-03 -.566E-03 0.460E-01 -.947E+02 0.261E+02 -.253E+04 0.948E+02 -.262E+02 0.253E+04 -.342E-01 0.142E+00 0.542E+00 -.638E-03 -.218E-02 0.449E-01 -.152E+02 -.271E+02 -.263E+04 0.152E+02 0.271E+02 0.263E+04 0.134E-01 0.686E-01 0.979E+00 0.838E-03 0.239E-02 0.476E-01 -.523E+02 -.964E+02 -.249E+04 0.527E+02 0.967E+02 0.249E+04 -.386E+00 -.134E+00 0.938E-01 -.152E-02 -.431E-03 0.476E-01 -.474E+01 -.589E+02 -.262E+04 0.485E+01 0.590E+02 0.261E+04 -.114E+00 -.400E-01 0.956E+00 -.171E-02 0.460E-03 0.466E-01 -.411E+02 -.327E+02 -.261E+04 0.410E+02 0.327E+02 0.261E+04 0.978E-01 0.570E-01 0.945E+00 0.180E-02 0.964E-04 0.475E-01 -.281E+02 0.520E+02 -.261E+03 0.279E+02 -.514E+02 0.262E+03 -.498E+00 0.119E+01 0.810E+00 -.245E-04 -.586E-04 -.421E-02 -.595E+02 -.719E+02 -.275E+03 0.642E+02 0.773E+02 0.272E+03 -.444E+01 -.529E+01 0.289E+01 -.933E-04 0.534E-04 -.386E-02 -.309E+02 0.348E+02 -.318E+03 0.378E+02 -.383E+02 0.320E+03 -.691E+01 0.352E+01 -.263E+01 -.512E-03 0.209E-03 -.437E-02 0.169E+02 -.944E+02 -.330E+03 -.168E+02 0.103E+03 0.333E+03 -.280E+00 -.799E+01 -.229E+01 -.102E-03 -.338E-03 -.432E-02 -.171E+02 -.581E+02 -.167E+04 -.769E+01 0.433E+02 0.168E+04 0.255E+02 0.141E+02 -.337E+01 -.794E-03 -.843E-04 -.251E-01 0.180E+03 -.840E+00 -.184E+04 -.214E+03 -.210E+02 0.182E+04 0.338E+02 0.217E+02 0.176E+02 -.392E-03 0.409E-03 -.259E-01 -.216E+03 0.257E+03 -.166E+04 0.239E+03 -.290E+03 0.166E+04 -.237E+02 0.326E+02 0.104E+01 -.266E-03 0.453E-03 -.256E-01 0.260E+03 0.520E+01 -.167E+04 -.308E+03 -.829E+01 0.168E+04 0.484E+02 0.288E+01 -.804E+01 0.955E-04 0.411E-03 -.260E-01 -.166E+03 -.182E+03 -.173E+04 0.169E+03 0.191E+03 0.174E+04 -.306E+01 -.994E+01 -.918E+01 -.132E-03 0.122E-04 -.255E-01 ----------------------------------------------------------------------------------------------- -.689E+02 -.533E+02 -.385E+01 0.853E-13 -.142E-12 -.932E-11 0.689E+02 0.533E+02 -.239E+01 -.221E-02 0.117E-02 0.625E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00411 6.36657 0.02728 -0.006442 -0.000670 0.008519 9.61879 8.76586 0.02267 0.001191 0.003359 -0.000836 8.23387 6.36612 0.03026 0.004047 0.007960 0.007344 6.84752 8.76683 0.02727 -0.003328 -0.001303 0.017861 12.39092 3.96421 0.02989 -0.000963 0.005598 0.012945 11.00526 1.56461 0.02948 0.006836 -0.003896 0.033079 9.61937 3.96556 0.02690 -0.001669 0.005684 0.017083 2.68890 1.56582 0.02690 0.009230 0.003082 0.007712 15.16276 8.76656 0.03237 0.000754 -0.000131 0.020017 13.77542 6.36603 0.02873 -0.004579 0.003957 0.000443 12.38969 8.76598 0.02781 -0.000461 0.003885 0.006136 5.46161 6.36568 0.03010 0.005256 0.004405 0.005259 8.23327 1.56400 0.02849 -0.002461 0.003920 0.019459 6.84760 3.96511 0.03086 0.004332 0.000052 0.010772 5.46116 1.56470 0.02992 -0.007222 -0.004414 0.005569 4.07523 3.96473 0.02906 0.000170 -0.001073 0.007320 12.38967 7.16307 2.32408 0.000999 0.001918 -0.028786 11.00484 4.76316 2.32445 -0.015790 -0.008783 -0.008994 9.61897 7.16515 2.32719 0.002502 -0.007125 -0.037229 13.77961 4.76290 2.32741 -0.019580 -0.004679 -0.054374 11.00347 9.56385 2.32462 0.012433 -0.000246 -0.025007 4.07788 2.36607 2.32944 0.011098 -0.012405 -0.025558 8.23498 9.56581 2.31933 -0.001291 -0.008026 -0.018722 12.39754 2.36626 2.33156 -0.013177 -0.017851 -0.035803 8.23057 4.76538 2.32779 0.022707 -0.022898 -0.020128 6.84659 7.16169 2.32853 0.010791 0.001762 -0.042743 5.46036 4.76320 2.32924 0.012751 -0.012804 -0.075166 15.16325 7.15939 2.32741 -0.008315 0.016994 -0.052278 9.61994 2.36335 2.32523 -0.002673 -0.001415 -0.000536 13.77584 9.56448 2.32736 -0.002818 0.007597 -0.015317 6.84318 2.36469 2.32808 0.028424 -0.013697 -0.018889 16.54950 9.55871 2.33144 -0.001471 0.012880 -0.016908 5.46510 3.15990 4.58931 0.002453 -0.020554 -0.047998 4.07396 5.55880 4.57418 -0.007109 -0.006530 -0.061099 2.69513 3.15865 4.59234 -0.037276 -0.017226 -0.050315 12.38539 5.55512 4.57614 -0.014515 -0.002532 -0.031291 6.85215 0.76112 4.58528 -0.008869 0.000516 0.001308 11.00424 7.95799 4.57987 0.005401 0.001918 -0.012653 4.07577 0.75586 4.57874 0.002559 0.001853 -0.005531 13.77658 7.96379 4.57613 -0.001946 0.011439 -0.023979 9.61771 5.55183 4.58747 0.009061 -0.005619 -0.024360 8.23787 3.15500 4.58329 0.027820 -0.021898 0.008561 6.85195 5.55443 4.58405 0.017827 0.011491 -0.092781 11.00273 3.15747 4.58472 0.004691 -0.016561 -0.017040 8.23274 7.96100 4.57749 0.004348 0.013004 -0.031288 1.30102 0.75902 4.57829 0.010530 -0.002802 -0.000769 5.46229 7.95582 4.58843 -0.000319 0.036758 -0.044443 9.61668 0.76098 4.58626 0.011067 -0.002765 0.000711 6.86168 3.93110 6.86740 -0.078087 0.033978 -0.195144 5.45994 1.54056 6.87277 -0.002786 -0.009048 0.066187 4.06019 3.94802 6.86091 -0.021007 -0.018616 -0.047834 8.23618 1.55203 6.90975 0.002059 -0.039785 -0.052573 5.46936 6.36436 6.84109 -0.007839 0.002023 -0.057988 15.15614 8.75982 6.87774 0.001477 0.003287 0.056861 13.75410 6.36388 6.84446 -0.002311 0.009241 0.005612 12.38729 8.75529 6.87306 -0.003491 0.015775 0.049783 2.68553 1.54173 6.87362 -0.001512 0.009025 0.046359 12.37936 3.94990 6.87509 -0.013769 0.007610 0.050320 11.00386 1.54945 6.87481 -0.005629 0.006193 0.062649 9.62049 3.94301 6.90806 0.081190 -0.003681 -0.112235 9.61845 8.74810 6.87484 0.013839 0.034173 0.039646 8.24811 6.36142 6.87756 0.051422 0.133880 -0.230628 6.85355 8.75639 6.87529 -0.005282 0.020042 0.058646 10.99965 6.34869 6.87681 -0.003065 -0.002987 0.052650 8.27166 3.58057 9.43084 -0.685960 1.800407 1.624534 8.18182 5.51243 8.97809 0.187134 0.069251 -0.492987 5.55378 4.75300 9.46074 0.032422 0.014947 0.108950 4.77257 6.08478 9.41319 -0.175541 0.177341 0.146821 7.59040 4.81623 9.36761 0.595059 -0.638791 -0.332117 4.71643 5.15179 9.14148 -0.095070 -0.109900 0.212767 8.54407 3.45447 10.88154 -0.009661 -0.384942 -0.060617 6.33315 4.60417 11.49090 0.481372 -0.215079 0.678960 7.77825 4.72485 11.28691 -0.401972 -0.856471 -0.947895 ----------------------------------------------------------------------------------- total drift: -0.000196 -0.000097 0.007816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.2245243821 eV energy without entropy= -453.2233047358 energy(sigma->0) = -453.22411783 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.203 7.791 8 0.375 0.214 7.203 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.202 7.791 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.838 29 0.365 0.272 7.196 7.833 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.195 7.836 34 0.367 0.275 7.200 7.842 35 0.366 0.276 7.193 7.834 36 0.366 0.275 7.197 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.275 7.197 7.838 41 0.365 0.273 7.199 7.837 42 0.365 0.273 7.198 7.836 43 0.366 0.275 7.200 7.841 44 0.366 0.273 7.199 7.837 45 0.365 0.273 7.201 7.839 46 0.366 0.274 7.197 7.837 47 0.367 0.276 7.192 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.221 7.805 50 0.375 0.215 7.205 7.794 51 0.361 0.212 7.212 7.785 52 0.375 0.214 7.203 7.793 53 0.366 0.218 7.215 7.799 54 0.375 0.215 7.205 7.794 55 0.376 0.215 7.211 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.200 7.793 60 0.376 0.216 7.210 7.802 61 0.377 0.217 7.200 7.794 62 0.381 0.222 7.220 7.823 63 0.376 0.216 7.203 7.795 64 0.376 0.217 7.201 7.794 65 0.733 0.338 0.156 1.227 66 1.155 0.656 0.342 2.154 67 1.159 0.651 0.354 2.164 68 1.178 0.636 0.355 2.169 69 0.154 0.625 0.000 0.779 70 0.148 0.640 0.000 0.787 71 0.153 0.623 0.000 0.777 72 0.154 0.624 0.000 0.779 73 0.524 0.675 0.098 1.297 -------------------------------------------------- tot 29.04 21.09 462.18 512.31 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 0.000 0.000 35 0.000 0.000 0.000 0.000 36 0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 0.000 0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 0.000 0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 0.000 -0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5372.895 User time (sec): 4369.153 System time (sec): 1003.742 Elapsed time (sec): 5384.797 Maximum memory used (kb): 216656. Average memory used (kb): N/A Minor page faults: 214444 Major page faults: 0 Voluntary context switches: 3338