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 2024.09.20 12:14:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 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 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80 29 2.80 8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 28 2.80 32 2.80 30 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.79 20 2.80 11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.79 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.80 22 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77 20 2.77 10 2.79 1 2.80 11 2.80 18 0.745 0.497 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 44 2.77 25 2.77 19 2.77 24 2.77 20 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 25 2.77 41 2.77 3 2.80 1 2.80 2 2.80 20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 31 2.77 37 2.77 22 2.77 15 2.79 11 2.80 2 2.80 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 33 2.77 24 2.77 20 2.77 35 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.997 0.079- 39 2.77 21 2.77 24 2.77 45 2.77 46 2.77 19 2.77 32 2.77 26 2.77 22 2.77 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78 29 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 26 2.77 27 2.77 18 2.77 19 2.77 14 2.80 7 2.80 3 2.80 26 0.246 0.747 0.080- 43 2.76 47 2.76 45 2.76 19 2.77 25 2.77 32 2.77 27 2.77 28 2.77 23 2.77 3 2.79 12 2.79 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 32 2.78 30 2.78 12 2.79 10 2.79 9 2.80 29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 48 2.77 30 2.77 32 2.77 31 2.77 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77 28 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 21 2.77 30 2.77 29 2.77 15 2.80 14 2.80 13 2.80 32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 26 2.77 29 2.77 23 2.77 30 2.77 28 2.78 24 2.78 9 2.80 6 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.75 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77 27 2.78 39 2.78 50 2.81 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.78 53 2.78 36 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.080 0.330 0.158- 34 2.77 33 2.77 22 2.77 39 2.77 36 2.77 46 2.78 24 2.78 44 2.78 51 2.78 20 2.78 58 2.79 57 2.80 36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 48 2.77 31 2.77 21 2.77 39 2.77 38 2.77 50 2.80 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.77 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 22 2.76 45 2.77 21 2.77 23 2.77 38 2.77 46 2.77 35 2.77 37 2.77 33 2.78 50 2.80 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 18 2.77 42 2.77 44 2.77 19 2.77 38 2.78 45 2.78 62 2.79 60 2.80 64 2.80 42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 37 2.77 49 2.77 25 2.77 44 2.77 41 2.77 33 2.77 43 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.75 26 2.76 41 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78 49 2.78 34 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77 35 2.78 60 2.79 58 2.80 59 2.81 45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 46 2.77 23 2.77 47 2.77 38 2.77 41 2.78 62 2.79 63 2.80 61 2.80 46 0.079 0.080 0.157- 24 2.76 44 2.76 32 2.77 47 2.77 45 2.77 39 2.77 23 2.77 48 2.77 35 2.78 57 2.80 59 2.80 63 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.75 26 2.76 28 2.77 48 2.77 46 2.77 45 2.77 40 2.77 34 2.78 43 2.78 63 2.81 54 2.81 48 0.829 0.080 0.158- 42 2.76 47 2.77 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 37 2.77 46 2.77 59 2.80 54 2.80 52 2.80 49 0.413 0.412 0.235- 65 2.70 33 2.75 42 2.77 52 2.78 43 2.78 50 2.78 60 2.79 51 2.79 53 2.80 62 2.81 50 0.413 0.161 0.237- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 39 2.80 37 2.80 51 2.81 33 2.81 51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.80 50 2.81 34 2.81 33 2.81 52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.79 55 2.80 49 2.80 51 2.80 54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.664 0.236- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.80 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.163 0.161 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.78 35 2.80 46 2.80 39 2.80 58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.79 44 2.80 36 2.81 59 0.913 0.162 0.237- 60 2.76 54 2.77 52 2.77 63 2.77 58 2.77 57 2.77 48 2.80 46 2.80 44 2.81 60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.78 44 2.79 49 2.79 62 2.79 41 2.80 42 2.81 61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 45 2.80 39 2.80 62 0.414 0.665 0.236- 66 2.47 61 2.74 64 2.74 63 2.77 41 2.79 53 2.79 45 2.79 60 2.79 49 2.81 43 2.82 63 0.163 0.913 0.237- 53 2.75 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 45 2.80 46 2.80 47 2.81 64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.532 0.388 0.318- 69 0.97 66 1.55 49 2.70 66 0.444 0.549 0.311- 69 0.99 65 1.55 62 2.47 67 0.256 0.486 0.324- 70 0.99 68 1.55 68 0.108 0.616 0.322- 70 0.98 67 1.55 53 2.74 69 0.436 0.464 0.315- 65 0.97 66 0.99 70 0.158 0.514 0.319- 68 0.98 67 0.99 71 0.585 0.418 0.388- 72 0.322 0.544 0.400- 73 0.457 0.421 0.401- 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661669180 0.663607320 0.000710100 0.411823570 0.913460630 0.000515560 0.411872540 0.663647910 0.000797950 0.161800640 0.913560840 0.000643390 0.911979360 0.413354710 0.000786590 0.911971380 0.163446760 0.000834470 0.661886110 0.413529450 0.000700290 0.161796870 0.163732140 0.000737280 0.911803830 0.913576270 0.000786920 0.911636100 0.663546540 0.000712360 0.661799250 0.913441720 0.000673990 0.161833910 0.663605520 0.000769560 0.661968910 0.163340880 0.000776250 0.411926710 0.413443100 0.000741550 0.411778940 0.163400280 0.000820820 0.161812240 0.413392020 0.000775570 0.745246660 0.746486290 0.079645990 0.745335530 0.496556550 0.079647490 0.495341790 0.746650860 0.079776070 0.995604150 0.496420470 0.079777930 0.495294430 0.996572190 0.079659950 0.245571650 0.247039130 0.080098120 0.245423910 0.996827310 0.079484060 0.995943960 0.246944040 0.079973170 0.495381030 0.496495480 0.079685570 0.245506540 0.746513810 0.079652030 0.245448570 0.496456960 0.079621680 0.995359600 0.746302080 0.079569730 0.745346770 0.246681750 0.079734730 0.745111370 0.996727930 0.079760160 0.495020670 0.246772820 0.079759650 0.995437000 0.996589760 0.079755960 0.329147030 0.329829590 0.157820250 0.078772020 0.579620940 0.157100770 0.079645150 0.329693030 0.158127320 0.828530940 0.579110110 0.157240450 0.578907610 0.079702870 0.157572390 0.578925090 0.829510150 0.157369120 0.328991610 0.079185890 0.157418180 0.828640860 0.830150210 0.157149460 0.579075430 0.579018790 0.157551680 0.579819640 0.328700800 0.157220640 0.329563470 0.579805720 0.156973130 0.829475090 0.329021190 0.157318420 0.328565280 0.829885150 0.157246080 0.078872950 0.079754060 0.157401500 0.078367600 0.830494680 0.157070840 0.828835390 0.079816820 0.157541220 0.413030080 0.411531640 0.234876300 0.412946610 0.160518530 0.236649140 0.160034600 0.413731520 0.236794240 0.663451110 0.161317470 0.237083710 0.161762860 0.665637350 0.234612040 0.911911650 0.912909710 0.236685160 0.909958190 0.663905290 0.235509970 0.662151700 0.912441970 0.236557960 0.162743750 0.161365520 0.236674350 0.911644540 0.412242130 0.236668740 0.912673870 0.162015640 0.236640600 0.664664990 0.411829510 0.236405430 0.412660430 0.911999250 0.236577110 0.413549100 0.664699790 0.236313230 0.162785500 0.912843960 0.236580130 0.662236980 0.662130520 0.236667480 0.531520690 0.388309680 0.318032280 0.444377540 0.548765660 0.311337470 0.255906720 0.486370360 0.323911090 0.107961870 0.615688260 0.322320960 0.436311720 0.464154540 0.315075100 0.157587030 0.513956830 0.318697950 0.585302680 0.417873910 0.388180500 0.321883270 0.543553120 0.400179100 0.457238370 0.421103730 0.401244970 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 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66166918 0.66360732 0.00071010 0.41182357 0.91346063 0.00051556 0.41187254 0.66364791 0.00079795 0.16180064 0.91356084 0.00064339 0.91197936 0.41335471 0.00078659 0.91197138 0.16344676 0.00083447 0.66188611 0.41352945 0.00070029 0.16179687 0.16373214 0.00073728 0.91180383 0.91357627 0.00078692 0.91163610 0.66354654 0.00071236 0.66179925 0.91344172 0.00067399 0.16183391 0.66360552 0.00076956 0.66196891 0.16334088 0.00077625 0.41192671 0.41344310 0.00074155 0.41177894 0.16340028 0.00082082 0.16181224 0.41339202 0.00077557 0.74524666 0.74648629 0.07964599 0.74533553 0.49655655 0.07964749 0.49534179 0.74665086 0.07977607 0.99560415 0.49642047 0.07977793 0.49529443 0.99657219 0.07965995 0.24557165 0.24703913 0.08009812 0.24542391 0.99682731 0.07948406 0.99594396 0.24694404 0.07997317 0.49538103 0.49649548 0.07968557 0.24550654 0.74651381 0.07965203 0.24544857 0.49645696 0.07962168 0.99535960 0.74630208 0.07956973 0.74534677 0.24668175 0.07973473 0.74511137 0.99672793 0.07976016 0.49502067 0.24677282 0.07975965 0.99543700 0.99658976 0.07975596 0.32914703 0.32982959 0.15782025 0.07877202 0.57962094 0.15710077 0.07964515 0.32969303 0.15812732 0.82853094 0.57911011 0.15724045 0.57890761 0.07970287 0.15757239 0.57892509 0.82951015 0.15736912 0.32899161 0.07918589 0.15741818 0.82864086 0.83015021 0.15714946 0.57907543 0.57901879 0.15755168 0.57981964 0.32870080 0.15722064 0.32956347 0.57980572 0.15697313 0.82947509 0.32902119 0.15731842 0.32856528 0.82988515 0.15724608 0.07887295 0.07975406 0.15740150 0.07836760 0.83049468 0.15707084 0.82883539 0.07981682 0.15754122 0.41303008 0.41153164 0.23487630 0.41294661 0.16051853 0.23664914 0.16003460 0.41373152 0.23679424 0.66345111 0.16131747 0.23708371 0.16176286 0.66563735 0.23461204 0.91191165 0.91290971 0.23668516 0.90995819 0.66390529 0.23550997 0.66215170 0.91244197 0.23655796 0.16274375 0.16136552 0.23667435 0.91164454 0.41224213 0.23666874 0.91267387 0.16201564 0.23664060 0.66466499 0.41182951 0.23640543 0.41266043 0.91199925 0.23657711 0.41354910 0.66469979 0.23631323 0.16278550 0.91284396 0.23658013 0.66223698 0.66213052 0.23666748 0.53152069 0.38830968 0.31803228 0.44437754 0.54876566 0.31133747 0.25590672 0.48637036 0.32391109 0.10796187 0.61568826 0.32232096 0.43631172 0.46415454 0.31507510 0.15758703 0.51395683 0.31869795 0.58530268 0.41787391 0.38818050 0.32188327 0.54355312 0.40017910 0.45723837 0.42110373 0.40124497 position of ions in cartesian coordinates (Angst): 11.01453314 6.37164994 0.02063012 9.62956921 8.77062564 0.01497826 8.24528796 6.37203967 0.02318237 6.85814568 8.77158781 0.01869203 12.40243422 3.96884036 0.02285234 11.01699367 1.56934004 0.02424337 9.63064421 3.97051813 0.02034511 2.70146643 1.57208013 0.02141976 15.17344103 8.77173596 0.02286192 13.78555427 6.37106636 0.02069578 12.40091957 8.77044407 0.01958103 5.47289987 6.37163266 0.02235757 8.24465453 1.56832343 0.02255193 6.85889084 3.96968904 0.02154382 5.47115281 1.56889376 0.02384680 4.08561375 3.96919859 0.02253218 12.40058362 7.16741540 2.31390807 11.01609605 4.76770587 2.31395165 9.63082578 7.16899553 2.31768721 13.79004468 4.76639929 2.31774125 11.01572695 9.56862432 2.31431364 4.09207706 2.37195524 2.32704354 8.24685191 9.57107386 2.30920361 12.41085215 2.37104223 2.32341344 8.24453715 4.76711950 2.31505797 6.86016780 7.16767964 2.31408355 5.47334760 4.76674965 2.31320181 15.17253943 7.16564671 2.31169253 9.63105236 2.36852384 2.31648618 13.78628554 9.57011966 2.31722499 6.85621694 2.36939825 2.31721017 16.56085465 9.56879302 2.31710297 5.47761361 3.16687087 4.58505884 4.08643680 5.56525165 4.56415621 2.71065438 3.16555968 4.59397996 12.39610666 5.56034689 4.56821425 6.86011918 0.76527002 4.57785791 11.01683169 7.96457203 4.57195242 4.08645981 0.76030622 4.57337774 13.78895342 7.97071759 4.56557077 9.62991232 5.55947008 4.57725623 8.25053819 3.15603275 4.56763872 6.86796066 5.56702582 4.56044796 11.02021908 3.15910898 4.57047947 8.24319649 7.96817261 4.56837782 1.31656905 0.76576152 4.57289314 5.47265891 7.97402503 4.56328667 9.63167498 0.76636412 4.57695234 6.86052771 3.95133609 6.82372291 5.46812382 1.54122453 6.87522818 4.06778723 3.97245832 6.87944369 8.24987086 1.54889559 6.88785349 5.48337550 6.39114135 6.81604552 15.17094138 8.76533596 6.87627465 13.76894017 6.37451091 6.84213255 12.39928508 8.76084493 6.87257919 2.69884516 1.54935694 6.87596060 12.39255457 3.95815788 6.87579761 11.01684876 1.55559909 6.87498008 9.65202984 3.95419610 6.86814782 9.63074631 8.75659414 6.87313554 8.26970686 6.38213934 6.86546919 6.86509073 8.76470466 6.87322328 11.01264172 6.35747040 6.87576101 8.04549141 3.72836959 9.23960465 7.96882369 5.26899355 9.04510428 5.53338150 4.66990279 9.41039826 4.60999909 5.91155334 9.36420115 7.41036129 4.45659679 9.15369144 4.59624520 4.93477529 9.25894397 8.80565473 4.01223162 11.27757960 6.58184660 5.21894515 11.62616787 7.40372297 4.04324286 11.65713396 -------------------------------------------------------------------------------------------------------- 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 4647 (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) : 0.4227802E+04 (-0.2538704E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14417.510935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851541 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403517.08404470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87889061 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00073459 eigenvalues EBANDS = 2468.63415987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.80183225 eV energy without entropy = 4227.80256683 energy(sigma->0) = 4227.80207711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4331978E+04 (-0.3926960E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14417.510935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851541 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403517.08404470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87889061 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00311655 eigenvalues EBANDS = -1863.34809555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.17657204 eV energy without entropy = -104.17968859 energy(sigma->0) = -104.17761089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3225298E+03 (-0.3013791E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14417.510935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851541 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403517.08404470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87889061 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01002882 eigenvalues EBANDS = -2185.88480488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.70636910 eV energy without entropy = -426.71639791 energy(sigma->0) = -426.70971204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8492257E+01 (-0.8393957E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14417.510935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851541 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403517.08404470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87889061 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01209096 eigenvalues EBANDS = -2194.37912422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19862630 eV energy without entropy = -435.21071726 energy(sigma->0) = -435.20265662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2909000E+00 (-0.2901227E+00) number of electron 674.0000011 magnetization 69.8799031 augmentation part 188.3751997 magnetization 53.5797236 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14417.510935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10001E+02 rms(broyden)= 0.10001E+02 rms(prec ) = 0.10076E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851541 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403517.08404470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87889061 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01233698 eigenvalues EBANDS = -2194.67027024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.48952629 eV energy without entropy = -435.50186328 energy(sigma->0) = -435.49363862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4672439E+02 (-0.1101986E+02) number of electron 674.0000012 magnetization 67.1059853 augmentation part 199.3875909 magnetization 50.3867776 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.782002 electrons x Angstroem Tr[quadrupol] -14404.038058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017890 eV added-field ion interaction 6.569585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72415E+01 rms(broyden)= 0.72409E+01 rms(prec ) = 0.77450E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.20396539 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -402679.59414940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03047721 PAW double counting = 52117.59985769 -50409.50960691 entropy T*S EENTRO = 0.01809916 eigenvalues EBANDS = -2906.37689823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76513315 eV energy without entropy = -388.78323231 energy(sigma->0) = -388.77116620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.4013507E+03 (-0.4266614E+02) number of electron 674.0000011 magnetization 65.5635448 augmentation part 182.1518761 magnetization 46.7919919 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.401656 electrons x Angstroem Tr[quadrupol] -14422.476360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.198899 eV added-field ion interaction -130.180418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14729E+02 rms(broyden)= 0.14729E+02 rms(prec ) = 0.19692E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 1.0722 0.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1222.27295400 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403510.35087730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48503983 PAW double counting = 56130.81181413 -54456.25859535 entropy T*S EENTRO = -0.00362673 eigenvalues EBANDS = -2297.93562496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -790.11579444 eV energy without entropy = -790.11216771 energy(sigma->0) = -790.11458553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10022 total energy-change (2. order) : 0.2933886E+03 (-0.1104187E+02) number of electron 674.0000011 magnetization 62.7757945 augmentation part 195.9032151 magnetization 50.6614962 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.051860 electrons x Angstroem Tr[quadrupol] -14421.356984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.123167 eV added-field ion interaction 60.091310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90907E+01 rms(broyden)= 0.90903E+01 rms(prec ) = 0.10250E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 1.4034 0.3247 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.62041386 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403274.64972075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25305639 PAW double counting = 58111.92646024 -56461.86479740 entropy T*S EENTRO = -0.01540565 eigenvalues EBANDS = -2406.86028212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.72715348 eV energy without entropy = -496.71174782 energy(sigma->0) = -496.72201826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.7691075E+02 (-0.6767050E+01) number of electron 674.0000012 magnetization 60.1303719 augmentation part 199.8304029 magnetization 49.3866859 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.613951 electrons x Angstroem Tr[quadrupol] -14401.196371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011027 eV added-field ion interaction -12.484946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58611E+01 rms(broyden)= 0.58606E+01 rms(prec ) = 0.79310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 1.7093 0.6467 0.3807 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.15629751 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -402660.73266563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.31492886 PAW double counting = 60839.64931151 -59218.73558267 entropy T*S EENTRO = -0.02219307 eigenvalues EBANDS = -2847.30962619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.81640773 eV energy without entropy = -419.79421466 energy(sigma->0) = -419.80901004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.4517864E+02 (-0.3783191E+01) number of electron 674.0000012 magnetization 58.0636309 augmentation part 200.3308817 magnetization 42.2552666 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.582599 electrons x Angstroem Tr[quadrupol] -14422.739891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.073272 eV added-field ion interaction -51.070283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30701E+01 rms(broyden)= 0.30700E+01 rms(prec ) = 0.41390E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 1.8883 0.6107 0.6107 0.3715 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.50871531 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403182.81030295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38517837 PAW double counting = 61310.61983425 -59683.45975554 entropy T*S EENTRO = 0.01295747 eigenvalues EBANDS = -2250.75751221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63776335 eV energy without entropy = -374.65072082 energy(sigma->0) = -374.64208251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.1670745E+02 (-0.2014138E+01) number of electron 674.0000012 magnetization 56.5019120 augmentation part 200.4827941 magnetization 40.9956665 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.359429 electrons x Angstroem Tr[quadrupol] -14429.044301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003779 eV added-field ion interaction 13.743522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45077E+01 rms(broyden)= 0.45071E+01 rms(prec ) = 0.59706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6959 2.1703 0.6973 0.4625 0.4625 0.1262 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.39201396 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403275.03559951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23938848 PAW double counting = 61959.30224615 -60336.17246139 entropy T*S EENTRO = -0.01853178 eigenvalues EBANDS = -2234.91538823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.34521038 eV energy without entropy = -391.32667860 energy(sigma->0) = -391.33903312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9947 total energy-change (2. order) : 0.1472413E+02 (-0.5633060E+00) number of electron 674.0000012 magnetization 55.6747357 augmentation part 200.7214868 magnetization 40.3481437 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.494389 electrons x Angstroem Tr[quadrupol] -14423.553512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007150 eV added-field ion interaction 17.428936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28196E+01 rms(broyden)= 0.28195E+01 rms(prec ) = 0.35582E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 2.0223 0.6350 0.6350 0.4556 0.4556 0.1260 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.07405657 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403168.67395168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.69310706 PAW double counting = 62598.45348510 -60982.68180521 entropy T*S EENTRO = -0.00516635 eigenvalues EBANDS = -2322.34392591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.62107848 eV energy without entropy = -376.61591213 energy(sigma->0) = -376.61935636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) : 0.2704584E+01 (-0.2824672E+00) number of electron 674.0000012 magnetization 54.6944202 augmentation part 201.2055448 magnetization 38.6498214 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.579489 electrons x Angstroem Tr[quadrupol] -14418.180336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009824 eV added-field ion interaction 15.242095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20435E+01 rms(broyden)= 0.20434E+01 rms(prec ) = 0.26285E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6362 2.0773 0.6316 0.6316 0.6031 0.1260 0.3805 0.3805 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.88454193 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403046.33388023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40369842 PAW double counting = 62259.40599685 -60640.40817199 entropy T*S EENTRO = 0.00155931 eigenvalues EBANDS = -2442.73336031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.91649408 eV energy without entropy = -373.91805339 energy(sigma->0) = -373.91701385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.9346116E+00 (-0.1521547E+00) number of electron 674.0000012 magnetization 52.9835476 augmentation part 201.1340549 magnetization 37.3237235 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.561014 electrons x Angstroem Tr[quadrupol] -14415.182975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009208 eV added-field ion interaction 19.777687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13215E+01 rms(broyden)= 0.13214E+01 rms(prec ) = 0.14324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 2.1426 0.7780 0.7780 0.6214 0.4052 0.4052 0.1260 0.2814 0.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.42075048 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -402987.08448053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.49890333 PAW double counting = 62382.81692009 -60764.78106839 entropy T*S EENTRO = -0.01409236 eigenvalues EBANDS = -2503.57116024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.85110566 eV energy without entropy = -374.83701331 energy(sigma->0) = -374.84640821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.4771753E+01 (-0.1214217E+00) number of electron 674.0000012 magnetization 50.9617349 augmentation part 201.0938818 magnetization 35.8133674 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.526709 electrons x Angstroem Tr[quadrupol] -14412.176498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008116 eV added-field ion interaction 15.425339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15444E+01 rms(broyden)= 0.15444E+01 rms(prec ) = 0.18455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6491 2.0574 0.8293 0.8293 0.6804 0.6804 0.4098 0.4098 0.1260 0.2451 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.06949440 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -402951.13150397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13644299 PAW double counting = 62601.06132306 -60984.54256765 entropy T*S EENTRO = -0.01752370 eigenvalues EBANDS = -2535.06164585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.62285876 eV energy without entropy = -379.60533506 energy(sigma->0) = -379.61701753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.2913246E+01 (-0.1425776E+00) number of electron 674.0000012 magnetization 49.0018771 augmentation part 200.6300673 magnetization 33.4607063 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.340534 electrons x Angstroem Tr[quadrupol] -14414.492767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003392 eV added-field ion interaction 6.924899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12984E+01 rms(broyden)= 0.12983E+01 rms(prec ) = 0.15665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6654 1.9304 1.0817 1.0817 0.7157 0.7157 0.4431 0.3765 0.3765 0.1260 0.2764 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57377690 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403032.21524693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.48588156 PAW double counting = 62528.89899714 -60909.55699139 entropy T*S EENTRO = -0.00600248 eigenvalues EBANDS = -2449.57964145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.53610470 eV energy without entropy = -382.53010222 energy(sigma->0) = -382.53410387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.3482476E+01 (-0.1425310E+00) number of electron 674.0000012 magnetization 45.8221104 augmentation part 200.2642079 magnetization 30.6073878 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.171207 electrons x Angstroem Tr[quadrupol] -14417.114552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000858 eV added-field ion interaction 2.970745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95745E+00 rms(broyden)= 0.95743E+00 rms(prec ) = 0.11123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 1.8595 1.8595 1.1302 0.6891 0.6891 0.6764 0.3768 0.3768 0.1260 0.2778 0.2378 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.62215815 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403107.56206839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.83132978 PAW double counting = 62441.61890018 -60820.17208725 entropy T*S EENTRO = -0.00538783 eigenvalues EBANDS = -2373.21454742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.01858082 eV energy without entropy = -386.01319300 energy(sigma->0) = -386.01678488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11153 total energy-change (2. order) :-0.5127538E+01 (-0.1489344E+00) number of electron 674.0000012 magnetization 43.5639107 augmentation part 200.1460443 magnetization 29.0074266 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.043995 electrons x Angstroem Tr[quadrupol] -14418.662205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.944781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74332E+00 rms(broyden)= 0.74331E+00 rms(prec ) = 0.88405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.0360 2.0360 1.1068 0.6877 0.6877 0.7066 0.3950 0.3950 0.3963 0.1260 0.2579 0.2579 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59699543 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403149.15739732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12266098 PAW double counting = 62414.26412043 -60792.53475504 entropy T*S EENTRO = -0.00472186 eigenvalues EBANDS = -2332.29614338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.14611881 eV energy without entropy = -391.14139695 energy(sigma->0) = -391.14454485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) :-0.3147173E+01 (-0.7571245E-01) number of electron 674.0000012 magnetization 40.6259066 augmentation part 200.2404887 magnetization 26.7975256 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.053484 electrons x Angstroem Tr[quadrupol] -14418.271552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 2.842954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76728E+00 rms(broyden)= 0.76727E+00 rms(prec ) = 0.95035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7382 2.2052 2.2052 0.9514 0.9514 0.7444 0.7444 0.5854 0.3907 0.3907 0.1260 0.3463 0.2690 0.2342 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49514088 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403135.05613016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.87560500 PAW double counting = 62390.74704872 -60769.47940575 entropy T*S EENTRO = -0.00969942 eigenvalues EBANDS = -2347.72897300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.29329179 eV energy without entropy = -394.28359237 energy(sigma->0) = -394.29005865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11504 total energy-change (2. order) :-0.3530770E+01 (-0.1259390E+00) number of electron 674.0000012 magnetization 38.9798647 augmentation part 200.3793102 magnetization 26.4255950 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.129246 electrons x Angstroem Tr[quadrupol] -14417.690580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction 7.255689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77955E+00 rms(broyden)= 0.77954E+00 rms(prec ) = 0.93332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 2.2248 2.2248 1.0246 1.0246 0.7608 0.7608 0.5183 0.5183 0.3815 0.3815 0.1260 0.2798 0.2469 0.2442 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.90747091 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403107.84256420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.44371072 PAW double counting = 62280.09715816 -60658.68184453 entropy T*S EENTRO = -0.01765705 eigenvalues EBANDS = -2380.59345734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.82406138 eV energy without entropy = -397.80640434 energy(sigma->0) = -397.81817570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.1487003E+01 (-0.4076911E-01) number of electron 674.0000012 magnetization 36.6865671 augmentation part 200.4041502 magnetization 24.8214520 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.166746 electrons x Angstroem Tr[quadrupol] -14417.557394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000813 eV added-field ion interaction 9.360906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75251E+00 rms(broyden)= 0.75251E+00 rms(prec ) = 0.89634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7464 2.4865 2.0634 1.2316 1.2316 0.7142 0.7142 0.6771 0.6771 0.3848 0.3848 0.1260 0.3248 0.2641 0.2527 0.1894 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.01236395 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403100.04667290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.45475499 PAW double counting = 62233.56029294 -60612.02779858 entropy T*S EENTRO = -0.02039787 eigenvalues EBANDS = -2391.10672883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.31106436 eV energy without entropy = -399.29066649 energy(sigma->0) = -399.30426507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) :-0.2030359E+01 (-0.5673367E-01) number of electron 674.0000012 magnetization 32.0630573 augmentation part 200.3747653 magnetization 21.0819662 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.189522 electrons x Angstroem Tr[quadrupol] -14417.650414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001051 eV added-field ion interaction 10.639529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75853E+00 rms(broyden)= 0.75852E+00 rms(prec ) = 0.90305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8423 3.5589 2.2649 1.4878 1.4878 0.7112 0.7112 0.7018 0.7018 0.5839 0.3866 0.3866 0.1260 0.3146 0.2665 0.2386 0.1897 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.29074921 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403099.83110499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.05127760 PAW double counting = 62192.24299555 -60570.61585724 entropy T*S EENTRO = -0.01637109 eigenvalues EBANDS = -2393.32623410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.34142311 eV energy without entropy = -401.32505203 energy(sigma->0) = -401.33596608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12600 total energy-change (2. order) :-0.3237103E+01 (-0.1482117E+00) number of electron 674.0000012 magnetization 27.4721336 augmentation part 200.2486043 magnetization 18.4066359 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.147327 electrons x Angstroem Tr[quadrupol] -14418.633766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000635 eV added-field ion interaction 7.391645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68665E+00 rms(broyden)= 0.68664E+00 rms(prec ) = 0.78519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8993 4.7110 2.3877 1.5481 1.5481 0.7223 0.7223 0.7235 0.7235 0.6656 0.3848 0.3848 0.1260 0.3606 0.2854 0.2685 0.2383 0.1896 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.04328118 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403118.15750915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.78503876 PAW double counting = 62079.42550079 -60457.18561976 entropy T*S EENTRO = -0.02221970 eigenvalues EBANDS = -2373.33012020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.57852613 eV energy without entropy = -404.55630643 energy(sigma->0) = -404.57111956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.2992592E+01 (-0.1119337E+00) number of electron 674.0000012 magnetization 25.7239017 augmentation part 200.1489058 magnetization 18.4599697 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.032576 electrons x Angstroem Tr[quadrupol] -14420.254291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 1.537178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51796E+00 rms(broyden)= 0.51795E+00 rms(prec ) = 0.54281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 5.0305 2.4044 1.5799 1.5799 0.7258 0.7258 0.7467 0.7467 0.6077 0.3832 0.3832 0.1260 0.3436 0.2945 0.2945 0.2639 0.2382 0.1897 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18941742 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403143.64500513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44758000 PAW double counting = 61946.88785628 -60323.85572858 entropy T*S EENTRO = -0.02665708 eigenvalues EBANDS = -2343.43170344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.57111859 eV energy without entropy = -407.54446150 energy(sigma->0) = -407.56223289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.1824501E+01 (-0.1789292E-01) number of electron 674.0000012 magnetization 24.9092499 augmentation part 200.1045483 magnetization 18.4450600 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.048953 electrons x Angstroem Tr[quadrupol] -14421.014925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -4.062674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48713E+00 rms(broyden)= 0.48713E+00 rms(prec ) = 0.50158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 5.0684 2.4131 1.5895 1.5895 0.7266 0.7266 0.7473 0.7473 0.5972 0.3827 0.3827 0.3349 0.2877 0.2877 0.1260 0.2638 0.2385 0.1897 0.2021 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58952657 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403154.76694591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84532391 PAW double counting = 61910.81633629 -60287.59834746 entropy T*S EENTRO = -0.02936105 eigenvalues EBANDS = -2327.11527385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39561954 eV energy without entropy = -409.36625849 energy(sigma->0) = -409.38583252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.6360590E+00 (-0.4256864E-02) number of electron 674.0000012 magnetization 24.8419845 augmentation part 200.0900293 magnetization 18.8046385 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.080639 electrons x Angstroem Tr[quadrupol] -14421.295984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -5.248763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48253E+00 rms(broyden)= 0.48253E+00 rms(prec ) = 0.49347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8495 4.9738 2.3388 1.5560 1.5560 0.7456 0.7256 0.7256 0.7551 0.7551 0.5134 0.5134 0.3850 0.3850 0.3948 0.1260 0.3155 0.2658 0.2382 0.1994 0.1897 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.40331755 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403160.21718900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28517649 PAW double counting = 61899.36984504 -60276.10540870 entropy T*S EENTRO = -0.03018680 eigenvalues EBANDS = -2320.60035511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03167857 eV energy without entropy = -410.00149178 energy(sigma->0) = -410.02161631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.8926154E-01 (-0.8200252E-03) number of electron 674.0000012 magnetization 25.0603561 augmentation part 200.0877901 magnetization 19.0586427 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.075892 electrons x Angstroem Tr[quadrupol] -14421.401711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -4.260506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47937E+00 rms(broyden)= 0.47937E+00 rms(prec ) = 0.48894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8278 4.9277 2.3117 1.5528 1.5528 1.0399 0.7263 0.7263 0.7515 0.7515 0.5387 0.5387 0.3856 0.3856 0.4024 0.1260 0.3155 0.2658 0.2381 0.2033 0.1896 0.1916 0.0899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39159616 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403160.59896029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.19978049 PAW double counting = 61898.28330636 -60275.01568357 entropy T*S EENTRO = -0.03025984 eigenvalues EBANDS = -2321.21384138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12094011 eV energy without entropy = -410.09068028 energy(sigma->0) = -410.11085350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) : 0.3825413E-01 (-0.1306604E-03) number of electron 674.0000012 magnetization 28.1696991 augmentation part 200.0881486 magnetization 22.0394496 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063931 electrons x Angstroem Tr[quadrupol] -14421.380227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -3.207538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47077E+00 rms(broyden)= 0.47077E+00 rms(prec ) = 0.47829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9007 4.6963 2.9256 2.2283 1.4952 1.4952 0.7287 0.7287 0.7788 0.7788 0.7040 0.7040 0.5899 0.3859 0.3859 0.1260 0.3530 0.2854 0.2826 0.2573 0.2389 0.1896 0.1976 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.44461356 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403160.15798378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23324468 PAW double counting = 61902.22648090 -60278.98633714 entropy T*S EENTRO = -0.03034215 eigenvalues EBANDS = -2322.67548401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08268598 eV energy without entropy = -410.05234383 energy(sigma->0) = -410.07257193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16389 total energy-change (2. order) : 0.6393978E+00 (-0.1722125E-01) number of electron 674.0000012 magnetization 30.6542057 augmentation part 200.1100522 magnetization 22.6913575 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.009010 electrons x Angstroem Tr[quadrupol] -14420.832654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.425160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40860E+00 rms(broyden)= 0.40859E+00 rms(prec ) = 0.41406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9898 5.2179 4.4748 2.2836 1.4792 1.4792 1.0492 1.0492 0.7229 0.7229 0.6337 0.6337 0.5535 0.5535 0.3856 0.3856 0.3820 0.1260 0.3080 0.2694 0.2619 0.2385 0.1896 0.1975 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07742831 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403156.98983916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91298971 PAW double counting = 61935.34516684 -60312.39207596 entropy T*S EENTRO = -0.02030082 eigenvalues EBANDS = -2329.23977909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.44328821 eV energy without entropy = -409.42298739 energy(sigma->0) = -409.43652127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17320 total energy-change (2. order) :-0.6266618E+00 (-0.1945787E-01) number of electron 674.0000012 magnetization 35.0276571 augmentation part 200.1166564 magnetization 25.7144379 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.062371 electrons x Angstroem Tr[quadrupol] -14420.780606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction 2.943161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59116E+00 rms(broyden)= 0.59114E+00 rms(prec ) = 0.69117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0329 6.0448 5.2002 2.3378 1.5008 1.5008 1.1227 1.1227 0.7225 0.7225 0.6513 0.6513 0.5690 0.5690 0.3858 0.3858 0.3828 0.1260 0.3087 0.2683 0.2683 0.2382 0.1896 0.1979 0.1979 0.1582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59531844 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403159.29895670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96197115 PAW double counting = 61922.54373789 -60299.67695453 entropy T*S EENTRO = -0.00911149 eigenvalues EBANDS = -2330.04907672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06995002 eV energy without entropy = -410.06083853 energy(sigma->0) = -410.06691286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17389 total energy-change (2. order) : 0.4819800E+00 (-0.2397562E-01) number of electron 674.0000012 magnetization 30.0150822 augmentation part 200.1053010 magnetization 19.4815986 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.178408 electrons x Angstroem Tr[quadrupol] -14419.958873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000931 eV added-field ion interaction 7.886397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83090E+00 rms(broyden)= 0.83089E+00 rms(prec ) = 0.10125E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9530 5.8603 3.9915 2.2828 1.4905 1.4905 1.1261 1.1261 0.7228 0.7228 0.6449 0.6449 0.5921 0.5921 0.3801 0.3858 0.3858 0.3737 0.1260 0.3075 0.2693 0.2660 0.2383 0.1896 0.1975 0.2131 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.53773648 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403152.86073670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.21050767 PAW double counting = 61948.65322775 -60326.13046011 entropy T*S EENTRO = -0.00333706 eigenvalues EBANDS = -2341.85802999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.58797002 eV energy without entropy = -409.58463296 energy(sigma->0) = -409.58685766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16785 total energy-change (2. order) :-0.5143617E+00 (-0.3000061E-01) number of electron 674.0000012 magnetization 21.1094571 augmentation part 200.0912096 magnetization 11.7964959 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.036039 electrons x Angstroem Tr[quadrupol] -14421.507768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.378009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70411E+00 rms(broyden)= 0.70411E+00 rms(prec ) = 0.87661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 7.6494 2.1971 1.6738 1.6738 1.5715 1.5715 1.1788 1.1788 0.7240 0.7240 0.6872 0.6872 0.6093 0.6093 0.3859 0.3859 0.3655 0.3655 0.1260 0.3028 0.2723 0.2555 0.2389 0.1896 0.1976 0.2031 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03024178 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403171.58560972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.46486158 PAW double counting = 61902.76166733 -60279.83973838 entropy T*S EENTRO = -0.01203264 eigenvalues EBANDS = -2316.78484365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10233175 eV energy without entropy = -410.09029911 energy(sigma->0) = -410.09832087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17803 total energy-change (2. order) :-0.1475635E+01 (-0.1162714E+00) number of electron 674.0000012 magnetization 16.5786260 augmentation part 200.0070770 magnetization 11.0215196 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.279733 electrons x Angstroem Tr[quadrupol] -14425.110531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002289 eV added-field ion interaction -10.696184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72268E+00 rms(broyden)= 0.72266E+00 rms(prec ) = 0.90019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0539 9.7816 1.8259 1.8259 2.1283 1.7334 1.7334 1.2468 1.2468 0.7254 0.7254 0.7594 0.7594 0.5591 0.5591 0.5315 0.3857 0.3857 0.3834 0.1260 0.3042 0.2857 0.2651 0.2539 0.2386 0.1896 0.1976 0.1941 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95379734 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403218.19129093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99785168 PAW double counting = 61851.17803486 -60227.84382627 entropy T*S EENTRO = -0.01889763 eigenvalues EBANDS = -2258.51675749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57796650 eV energy without entropy = -411.55906887 energy(sigma->0) = -411.57166729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17070 total energy-change (2. order) :-0.9086064E+00 (-0.2375724E-01) number of electron 674.0000012 magnetization 10.3900382 augmentation part 199.9331865 magnetization 6.7626456 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.509400 electrons x Angstroem Tr[quadrupol] -14427.162791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007591 eV added-field ion interaction -13.398560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60967E+00 rms(broyden)= 0.60965E+00 rms(prec ) = 0.68960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 13.3922 2.1420 1.7275 1.7275 1.9271 1.9271 1.2209 1.2209 0.7256 0.7256 0.7856 0.7856 0.6004 0.5546 0.5546 0.3857 0.3857 0.4280 0.3573 0.1260 0.3022 0.2758 0.2697 0.2389 0.2509 0.1976 0.1896 0.1923 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.24612000 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403236.72119786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81464557 PAW double counting = 61840.19544585 -60216.82222856 entropy T*S EENTRO = -0.02123771 eigenvalues EBANDS = -2237.04124211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48657288 eV energy without entropy = -412.46533516 energy(sigma->0) = -412.47949364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17251 total energy-change (2. order) :-0.1315259E+01 (-0.2801722E-01) number of electron 674.0000012 magnetization 10.1121088 augmentation part 199.4752126 magnetization 8.4635628 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.737108 electrons x Angstroem Tr[quadrupol] -14429.490308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015895 eV added-field ion interaction -14.989404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70553E+00 rms(broyden)= 0.70437E+00 rms(prec ) = 0.78296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1256 13.3852 2.1410 1.9261 1.9261 1.7281 1.7281 1.2216 1.2216 0.7256 0.7256 0.7857 0.7857 0.6001 0.5546 0.5546 0.3857 0.3857 0.4280 0.3572 0.1260 0.3022 0.2757 0.2697 0.2389 0.2508 0.1976 0.1896 0.1923 0.1583 0.0011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.64697211 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403248.38926679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31568280 PAW double counting = 61792.14468890 -60168.67423103 entropy T*S EENTRO = 0.00063195 eigenvalues EBANDS = -2223.70943186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80183198 eV energy without entropy = -413.80246392 energy(sigma->0) = -413.80204263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.5016287E+00 (-0.8078347E-03) number of electron 674.0000012 magnetization 8.0613402 augmentation part 199.7518927 magnetization 6.4477009 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.701715 electrons x Angstroem Tr[quadrupol] -14428.264009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014405 eV added-field ion interaction -39.393438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55502E+00 rms(broyden)= 0.55484E+00 rms(prec ) = 0.59752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 14.6191 2.1217 1.9484 1.9484 1.7224 1.7224 1.2097 1.2097 0.7267 0.7267 0.7861 0.7861 0.6134 0.5573 0.5573 0.4755 0.3858 0.3858 0.3550 0.1260 0.3008 0.2882 0.2730 0.2520 0.2391 0.1896 0.1974 0.1949 0.0594 0.1582 0.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.24442753 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403246.58260142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77251567 PAW double counting = 61788.97006014 -60165.48928297 entropy T*S EENTRO = 0.00448987 eigenvalues EBANDS = -2201.08619148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30346070 eV energy without entropy = -414.30795057 energy(sigma->0) = -414.30495732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15243 total energy-change (2. order) :-0.6709058E+00 (-0.5023658E-02) number of electron 674.0000012 magnetization 6.2607808 augmentation part 199.2202349 magnetization 5.4415116 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.745496 electrons x Angstroem Tr[quadrupol] -14428.293108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016259 eV added-field ion interaction -55.196881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88053E+00 rms(broyden)= 0.87955E+00 rms(prec ) = 0.10155E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 15.4059 2.1104 1.9857 1.9857 1.6867 1.6867 1.1899 1.1899 0.8067 0.8067 0.7269 0.7269 0.6166 0.5833 0.5833 0.4976 0.3859 0.3859 0.3342 0.3118 0.3118 0.1260 0.2733 0.2552 0.2396 0.2193 0.2193 0.1974 0.1896 0.1920 0.1583 0.0344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.43913090 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403257.06676529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35293102 PAW double counting = 61772.63557093 -60149.21451766 entropy T*S EENTRO = 0.01352344 eigenvalues EBANDS = -2174.99736183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97436654 eV energy without entropy = -414.98788998 energy(sigma->0) = -414.97887435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13780 total energy-change (2. order) : 0.4370129E+00 (-0.1965397E-02) number of electron 674.0000012 magnetization 5.7081826 augmentation part 199.2395010 magnetization 5.2546986 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.780705 electrons x Angstroem Tr[quadrupol] -14428.197196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017831 eV added-field ion interaction -64.791704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84407E+00 rms(broyden)= 0.84402E+00 rms(prec ) = 0.98126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1285 15.5662 2.0464 1.9759 1.9759 1.7258 1.7258 1.2081 1.2081 0.7316 0.7316 0.6800 0.6800 0.7014 0.7014 0.6169 0.4953 0.4953 0.3857 0.3857 0.4357 0.3546 0.1260 0.3016 0.2719 0.2719 0.2494 0.2391 0.0364 0.1583 0.1896 0.1975 0.1940 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.84273603 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403253.67706002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69743097 PAW double counting = 61763.95464442 -60140.62384168 entropy T*S EENTRO = 0.02540761 eigenvalues EBANDS = -2168.61979290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53735363 eV energy without entropy = -414.56276124 energy(sigma->0) = -414.54582283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11531 total energy-change (2. order) : 0.4311447E-01 (-0.6626259E-03) number of electron 674.0000012 magnetization 4.0061083 augmentation part 199.2465558 magnetization 3.6349017 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.782506 electrons x Angstroem Tr[quadrupol] -14427.997391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017913 eV added-field ion interaction -67.275903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82572E+00 rms(broyden)= 0.82572E+00 rms(prec ) = 0.96370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 16.9078 2.0888 2.0888 1.8829 1.6425 1.6425 1.2705 1.2705 1.1637 1.1637 0.7247 0.7247 0.7694 0.7694 0.6405 0.5602 0.5602 0.3857 0.3857 0.4201 0.3689 0.1260 0.3046 0.3046 0.0363 0.2695 0.2552 0.2406 0.2374 0.1976 0.1896 0.1925 0.1583 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.35845480 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403249.51091417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64356786 PAW double counting = 61775.29846334 -60152.13036651 entropy T*S EENTRO = 0.02882725 eigenvalues EBANDS = -2170.04539369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49423916 eV energy without entropy = -414.52306641 energy(sigma->0) = -414.50384824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14880 total energy-change (2. order) :-0.4680605E-01 (-0.3505891E-02) number of electron 674.0000012 magnetization 3.3928171 augmentation part 199.7773455 magnetization 3.5500278 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.768088 electrons x Angstroem Tr[quadrupol] -14427.629583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017259 eV added-field ion interaction -61.452888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42142E+00 rms(broyden)= 0.41913E+00 rms(prec ) = 0.46374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 18.5261 2.1932 2.1932 1.6825 1.6825 1.8279 1.2140 1.2140 1.2580 1.2580 0.7248 0.7248 0.8120 0.8120 0.6373 0.5944 0.5944 0.4913 0.3858 0.3858 0.3674 0.1260 0.3253 0.3049 0.2701 0.2590 0.2387 0.2425 0.0363 0.1976 0.1896 0.1922 0.1583 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.18212337 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403224.13216278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15081755 PAW double counting = 61818.96586208 -60196.38057514 entropy T*S EENTRO = 0.00852578 eigenvalues EBANDS = -2200.19875801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54104521 eV energy without entropy = -414.54957098 energy(sigma->0) = -414.54388713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13225 total energy-change (2. order) :-0.5983642E+00 (-0.2067795E-02) number of electron 674.0000012 magnetization 3.0296681 augmentation part 199.9767033 magnetization 2.7978680 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.734645 electrons x Angstroem Tr[quadrupol] -14427.651890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015789 eV added-field ion interaction -56.585314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25359E+00 rms(broyden)= 0.25253E+00 rms(prec ) = 0.28341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2402 19.8597 2.3665 2.3665 1.8279 1.4755 1.4755 1.4314 1.4314 1.2573 1.2573 0.7246 0.7246 0.8197 0.8197 0.6192 0.6192 0.6361 0.5120 0.3857 0.3857 0.3805 0.3805 0.3311 0.1260 0.2996 0.0363 0.2701 0.2588 0.2393 0.2393 0.1583 0.1976 0.1896 0.1912 0.1789 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.05116766 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403213.53743712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47273734 PAW double counting = 61826.56251590 -60204.13999658 entropy T*S EENTRO = 0.00298974 eigenvalues EBANDS = -2215.41450835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13940945 eV energy without entropy = -415.14239919 energy(sigma->0) = -415.14040603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13072 total energy-change (2. order) :-0.3879836E+00 (-0.1246266E-02) number of electron 674.0000012 magnetization 2.8134884 augmentation part 200.0888873 magnetization 2.4050990 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.688243 electrons x Angstroem Tr[quadrupol] -14427.212486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013857 eV added-field ion interaction -53.011234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21488E+00 rms(broyden)= 0.21432E+00 rms(prec ) = 0.24301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2571 20.8170 2.5430 2.5430 1.7181 1.4303 1.4303 1.4752 1.4752 1.2528 1.2528 0.7240 0.7240 0.8361 0.8361 0.7120 0.7120 0.5870 0.5168 0.5168 0.3857 0.3857 0.3950 0.3694 0.1260 0.0363 0.2993 0.2993 0.2685 0.2583 0.2387 0.2419 0.1583 0.1972 0.1991 0.1896 0.1913 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.62717940 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403196.56076980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99702645 PAW double counting = 61847.86348332 -60225.69302089 entropy T*S EENTRO = 0.00501123 eigenvalues EBANDS = -2235.62942470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52739305 eV energy without entropy = -415.53240428 energy(sigma->0) = -415.52906346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12635 total energy-change (2. order) :-0.3024017E+00 (-0.8819467E-03) number of electron 674.0000012 magnetization 2.4513711 augmentation part 200.0998935 magnetization 2.0882935 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.668074 electrons x Angstroem Tr[quadrupol] -14426.829921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013057 eV added-field ion interaction -49.464519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19097E+00 rms(broyden)= 0.19094E+00 rms(prec ) = 0.20918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 21.6609 2.6108 2.6108 1.4369 1.4369 1.6027 1.3959 1.3959 1.3303 1.3303 0.9422 0.9422 0.7238 0.7238 0.7516 0.7516 0.5671 0.5468 0.5468 0.3857 0.3857 0.4364 0.3706 0.1260 0.3123 0.3069 0.0363 0.2693 0.2600 0.2459 0.2386 0.2218 0.1583 0.1976 0.1896 0.1924 0.1826 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.17469462 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403181.62980201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60799675 PAW double counting = 61866.43653543 -60244.51674468 entropy T*S EENTRO = 0.00411273 eigenvalues EBANDS = -2253.76970949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82979470 eV energy without entropy = -415.83390743 energy(sigma->0) = -415.83116561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12183 total energy-change (2. order) :-0.2114333E+00 (-0.7193895E-03) number of electron 674.0000012 magnetization 2.0516173 augmentation part 200.1172953 magnetization 1.7322968 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.644083 electrons x Angstroem Tr[quadrupol] -14426.505468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012136 eV added-field ion interaction -45.766463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14845E+00 rms(broyden)= 0.14844E+00 rms(prec ) = 0.16180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 22.2032 2.6392 2.6392 1.4538 1.4538 1.5823 1.5823 1.5627 1.1736 1.1736 1.0973 1.0973 0.7241 0.7241 0.7700 0.7700 0.5898 0.5898 0.5800 0.5048 0.3857 0.3857 0.3583 0.3583 0.1260 0.0363 0.3093 0.2931 0.2692 0.2574 0.2397 0.2397 0.2013 0.1975 0.1896 0.1923 0.1583 0.1729 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.87367202 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403165.67981776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28456888 PAW double counting = 61875.40163104 -60253.69907159 entropy T*S EENTRO = 0.00298748 eigenvalues EBANDS = -2273.08832000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04122797 eV energy without entropy = -416.04421545 energy(sigma->0) = -416.04222380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) :-0.1538606E+00 (-0.6496815E-03) number of electron 674.0000012 magnetization 1.7881241 augmentation part 200.1340602 magnetization 1.5376325 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.624351 electrons x Angstroem Tr[quadrupol] -14426.189677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011404 eV added-field ion interaction -42.501593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12470E+00 rms(broyden)= 0.12470E+00 rms(prec ) = 0.13659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 22.5348 2.6742 2.6742 1.4767 1.4767 1.6328 1.6328 1.6587 1.1725 1.1725 1.1819 1.1819 0.7244 0.7244 0.7754 0.7754 0.6155 0.6155 0.6027 0.5015 0.3857 0.3857 0.4219 0.3715 0.3426 0.1260 0.0363 0.3022 0.2823 0.2669 0.2388 0.2493 0.2493 0.2165 0.1976 0.1896 0.1921 0.1583 0.1705 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.13927422 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403151.02925607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04728643 PAW double counting = 61873.91080987 -60252.31996876 entropy T*S EENTRO = 0.00232718 eigenvalues EBANDS = -2290.80868337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19508856 eV energy without entropy = -416.19741574 energy(sigma->0) = -416.19586429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.1197907E+00 (-0.5536351E-03) number of electron 674.0000012 magnetization 1.6542389 augmentation part 200.1466996 magnetization 1.4380493 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.592653 electrons x Angstroem Tr[quadrupol] -14425.799206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010275 eV added-field ion interaction -38.575570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11164E+00 rms(broyden)= 0.11164E+00 rms(prec ) = 0.12851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 22.6641 2.9912 2.9912 1.8238 1.4997 1.4997 1.5479 1.5479 1.1994 1.1994 1.2136 1.2136 0.7244 0.7244 0.7761 0.7761 0.6546 0.6546 0.6285 0.5426 0.5426 0.3857 0.3857 0.3677 0.3677 0.1260 0.0363 0.3122 0.3060 0.2696 0.2617 0.2511 0.2401 0.2401 0.2133 0.1976 0.1896 0.1922 0.1583 0.1704 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.06642595 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403136.04575147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85183578 PAW double counting = 61870.57292302 -60249.03618568 entropy T*S EENTRO = 0.00187344 eigenvalues EBANDS = -2309.58912228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31487929 eV energy without entropy = -416.31675273 energy(sigma->0) = -416.31550377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12500 total energy-change (2. order) :-0.1216613E+00 (-0.9671176E-03) number of electron 674.0000012 magnetization 1.2990362 augmentation part 200.1569897 magnetization 1.0907218 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.534030 electrons x Angstroem Tr[quadrupol] -14424.943315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008343 eV added-field ion interaction -31.573105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84373E-01 rms(broyden)= 0.84372E-01 rms(prec ) = 0.97492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 22.9417 3.3269 3.3269 2.0024 1.5138 1.5138 1.4320 1.4320 1.2350 1.2350 1.2105 1.2105 0.8930 0.8930 0.7243 0.7243 0.7192 0.7192 0.5915 0.5915 0.6038 0.3857 0.3857 0.4463 0.3733 0.3499 0.1260 0.0363 0.3085 0.2987 0.2703 0.2618 0.2422 0.2422 0.2387 0.2163 0.1976 0.1896 0.1922 0.1583 0.1704 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.07082235 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403110.47901404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62162890 PAW double counting = 61877.87489856 -60256.45562343 entropy T*S EENTRO = 0.00135105 eigenvalues EBANDS = -2341.93372592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43654058 eV energy without entropy = -416.43789163 energy(sigma->0) = -416.43699093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12559 total energy-change (2. order) :-0.1032234E+00 (-0.8833180E-03) number of electron 674.0000012 magnetization 0.6116412 augmentation part 200.1695882 magnetization 0.4591976 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.472394 electrons x Angstroem Tr[quadrupol] -14423.856821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006528 eV added-field ion interaction -26.519617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63320E-01 rms(broyden)= 0.63318E-01 rms(prec ) = 0.70593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 23.4089 3.6860 2.8201 2.8201 1.5156 1.5156 1.2691 1.2691 1.3649 1.3649 1.1604 1.1604 1.1360 1.1360 0.7242 0.7242 0.7349 0.7349 0.6120 0.6120 0.5960 0.5085 0.3857 0.3857 0.3671 0.3671 0.3407 0.1260 0.0363 0.3037 0.2922 0.2695 0.2592 0.2390 0.2418 0.2418 0.2156 0.1976 0.1896 0.1922 0.1583 0.1704 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.12612590 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403082.16898733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40143824 PAW double counting = 61887.44747520 -60266.17133921 entropy T*S EENTRO = 0.00061101 eigenvalues EBANDS = -2375.03820977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53976401 eV energy without entropy = -416.54037502 energy(sigma->0) = -416.53996768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12293 total energy-change (2. order) :-0.9729831E-01 (-0.7506123E-03) number of electron 674.0000012 magnetization 0.1613274 augmentation part 200.1900790 magnetization 0.1306843 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.413309 electrons x Angstroem Tr[quadrupol] -14422.753218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004997 eV added-field ion interaction -20.736375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56249E-01 rms(broyden)= 0.56247E-01 rms(prec ) = 0.60681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 23.6715 4.8486 2.4643 2.4643 1.5134 1.5134 1.8836 1.2723 1.2723 1.3888 1.3888 1.2006 1.2006 0.7243 0.7243 0.8573 0.7387 0.7387 0.6673 0.6102 0.6102 0.5824 0.4811 0.3857 0.3857 0.3650 0.3650 0.1260 0.0363 0.3146 0.3016 0.2803 0.2679 0.2584 0.2387 0.2409 0.2409 0.2153 0.1976 0.1896 0.1922 0.1583 0.1704 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.91089796 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403051.35011874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18668405 PAW double counting = 61891.14351686 -60269.97638748 entropy T*S EENTRO = 0.00042893 eigenvalues EBANDS = -2411.41520584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63706232 eV energy without entropy = -416.63749125 energy(sigma->0) = -416.63720529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.1900632E-01 (-0.3071164E-03) number of electron 674.0000012 magnetization -0.1317895 augmentation part 200.2017384 magnetization -0.0784013 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.383585 electrons x Angstroem Tr[quadrupol] -14422.098997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004304 eV added-field ion interaction -18.100567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55040E-01 rms(broyden)= 0.55040E-01 rms(prec ) = 0.57448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 23.7784 3.8069 2.6641 1.5030 1.5030 1.8280 1.8280 1.2142 1.2142 1.1088 1.1088 0.8275 0.8275 0.8420 0.8420 0.5947 0.5947 0.5199 0.5199 0.0335 0.3901 0.3901 0.3220 0.3220 0.3387 0.3034 0.2973 0.1682 0.1682 0.1654 0.1765 0.1905 0.1929 0.1968 0.2762 0.2520 0.2520 0.2403 0.2403 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.54739969 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403035.16450923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11697680 PAW double counting = 61893.56533375 -60272.42632468 entropy T*S EENTRO = 0.00058786 eigenvalues EBANDS = -2430.15865477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65606864 eV energy without entropy = -416.65665649 energy(sigma->0) = -416.65626459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11942 total energy-change (2. order) :-0.2747134E-01 (-0.5497809E-03) number of electron 674.0000012 magnetization 0.1949800 augmentation part 200.1991916 magnetization 0.3064522 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.417040 electrons x Angstroem Tr[quadrupol] -14422.424021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005088 eV added-field ion interaction -18.434957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47125E-01 rms(broyden)= 0.47124E-01 rms(prec ) = 0.49876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 23.5936 4.0149 2.5601 1.5413 1.5413 1.8694 1.8694 1.2022 1.2022 1.1328 1.1328 0.9771 0.9771 0.7966 0.7966 0.6257 0.6257 0.5669 0.5669 0.0336 0.4117 0.4117 0.3279 0.3279 0.3513 0.3187 0.2979 0.2802 0.2802 0.1677 0.1677 0.1654 0.1759 0.1904 0.1928 0.1969 0.2574 0.2449 0.2385 0.2385 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.21222600 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403043.84852505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14329098 PAW double counting = 61882.18787690 -60260.87703938 entropy T*S EENTRO = 0.00131534 eigenvalues EBANDS = -2421.36580670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68353998 eV energy without entropy = -416.68485532 energy(sigma->0) = -416.68397842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11371 total energy-change (2. order) :-0.8136203E-01 (-0.3135668E-03) number of electron 674.0000012 magnetization 0.5878800 augmentation part 200.1909176 magnetization 0.6217280 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.391445 electrons x Angstroem Tr[quadrupol] -14421.950253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004483 eV added-field ion interaction -16.135657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40419E-01 rms(broyden)= 0.40418E-01 rms(prec ) = 0.47422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 23.2719 4.7540 2.8367 1.5119 1.5119 1.9555 1.9555 1.2245 1.2245 1.1692 1.1692 1.1114 1.1114 0.7787 0.7787 0.6627 0.6627 0.5625 0.5625 0.5114 0.0333 0.3925 0.3925 0.3672 0.3672 0.3526 0.3170 0.2973 0.2973 0.1622 0.1622 0.1661 0.1749 0.1903 0.1926 0.1975 0.2739 0.2297 0.2380 0.2439 0.2439 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.51213122 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403036.00635822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08495003 PAW double counting = 61890.91533788 -60269.61571360 entropy T*S EENTRO = 0.00111495 eigenvalues EBANDS = -2431.51948620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76490201 eV energy without entropy = -416.76601696 energy(sigma->0) = -416.76527366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12335 total energy-change (2. order) :-0.7623641E-01 (-0.6215616E-03) number of electron 674.0000012 magnetization 0.5008832 augmentation part 200.1796327 magnetization 0.4296828 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.362758 electrons x Angstroem Tr[quadrupol] -14421.478632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003850 eV added-field ion interaction -11.706164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37983E-01 rms(broyden)= 0.37982E-01 rms(prec ) = 0.45228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 23.2391 5.4679 2.9651 2.2778 1.5113 1.5113 1.4979 1.4979 1.2244 1.2244 1.0904 1.0904 0.8976 0.8976 0.8006 0.8006 0.5961 0.5961 0.5629 0.5629 0.4839 0.0334 0.3829 0.3829 0.3522 0.3522 0.3544 0.3218 0.1628 0.1628 0.2999 0.2903 0.1663 0.1748 0.1904 0.1926 0.1974 0.2715 0.2301 0.2382 0.2424 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.94225716 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403027.30189378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02996418 PAW double counting = 61898.18584100 -60276.88643668 entropy T*S EENTRO = 0.00077798 eigenvalues EBANDS = -2444.67477023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84113842 eV energy without entropy = -416.84191640 energy(sigma->0) = -416.84139775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) :-0.3081727E-01 (-0.1619827E-03) number of electron 674.0000012 magnetization 0.2655054 augmentation part 200.1816745 magnetization 0.1996028 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.358005 electrons x Angstroem Tr[quadrupol] -14421.329243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003750 eV added-field ion interaction -9.416480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29777E-01 rms(broyden)= 0.29777E-01 rms(prec ) = 0.33265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 23.3747 7.5897 2.9837 2.3306 1.4935 1.4935 1.7726 1.7726 1.2275 1.2275 1.1408 1.1408 0.9523 0.9523 0.7612 0.7612 0.7057 0.7057 0.5407 0.5407 0.5143 0.0334 0.4394 0.4394 0.3620 0.3114 0.3114 0.3324 0.3051 0.3051 0.2905 0.2823 0.1678 0.1678 0.1667 0.1761 0.1970 0.1908 0.1920 0.2337 0.2337 0.2473 0.2418 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.23204111 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403022.78421990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98975216 PAW double counting = 61897.47372365 -60276.17915539 entropy T*S EENTRO = 0.00066029 eigenvalues EBANDS = -2451.46787956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87195569 eV energy without entropy = -416.87261598 energy(sigma->0) = -416.87217579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11921 total energy-change (2. order) :-0.6200902E-01 (-0.2910340E-03) number of electron 674.0000012 magnetization 0.1262878 augmentation part 200.1859357 magnetization 0.0922758 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.358787 electrons x Angstroem Tr[quadrupol] -14420.437384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003766 eV added-field ion interaction -21.212361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21526E-01 rms(broyden)= 0.21526E-01 rms(prec ) = 0.22996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 20.2878 7.0922 2.5631 2.2505 1.4058 1.4058 1.6230 1.3136 1.3136 0.8915 0.8915 0.8078 0.8078 0.7368 0.7368 0.5816 0.5816 0.0307 0.4772 0.4772 0.3982 0.3982 0.3634 0.3574 0.2359 0.2359 0.3198 0.1687 0.1740 0.1740 0.2995 0.2874 0.2766 0.1863 0.1985 0.2089 0.2182 0.2443 0.2443 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.43614406 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403016.84050369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90502936 PAW double counting = 61894.17407909 -60272.87240732 entropy T*S EENTRO = 0.00040201 eigenvalues EBANDS = -2445.59983018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93396472 eV energy without entropy = -416.93436672 energy(sigma->0) = -416.93409872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11448 total energy-change (2. order) :-0.4128816E-01 (-0.1291524E-03) number of electron 674.0000012 magnetization 0.1651560 augmentation part 200.1857698 magnetization 0.1552776 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.368685 electrons x Angstroem Tr[quadrupol] -14420.056641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003977 eV added-field ion interaction -27.297616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22317E-01 rms(broyden)= 0.22316E-01 rms(prec ) = 0.29759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 20.7626 7.8939 2.5416 2.0532 1.9860 1.4389 1.4389 1.3462 1.3462 0.8879 0.8879 0.8551 0.8551 0.7665 0.7665 0.5989 0.5989 0.5011 0.5011 0.0302 0.4169 0.4169 0.3723 0.3723 0.3552 0.3167 0.3012 0.2924 0.1840 0.1840 0.1690 0.1768 0.2714 0.2090 0.2090 0.2015 0.2115 0.2208 0.2344 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.35067876 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403015.16326561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85883086 PAW double counting = 61894.74443217 -60273.43342447 entropy T*S EENTRO = 0.00036843 eigenvalues EBANDS = -2441.19599496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97525287 eV energy without entropy = -416.97562130 energy(sigma->0) = -416.97537568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10923 total energy-change (2. order) :-0.3828838E-01 (-0.6011538E-04) number of electron 674.0000012 magnetization 0.1842773 augmentation part 200.1857057 magnetization 0.1588351 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.364567 electrons x Angstroem Tr[quadrupol] -14419.879830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003888 eV added-field ion interaction -28.080449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17310E-01 rms(broyden)= 0.17309E-01 rms(prec ) = 0.20306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 20.4008 8.9475 2.5425 2.4569 1.8133 1.4370 1.4370 1.3474 1.3474 0.9097 0.9097 0.9429 0.9429 0.7883 0.7883 0.6402 0.6402 0.5291 0.5291 0.5403 0.0309 0.3853 0.3853 0.3741 0.3669 0.3531 0.2209 0.2209 0.3162 0.2949 0.2891 0.1663 0.1663 0.1718 0.2695 0.1902 0.1969 0.2079 0.2207 0.2366 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.56793334 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403012.84049683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81866719 PAW double counting = 61894.20284452 -60272.88424410 entropy T*S EENTRO = 0.00046809 eigenvalues EBANDS = -2442.74183541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01354125 eV energy without entropy = -417.01400934 energy(sigma->0) = -417.01369728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11030 total energy-change (2. order) :-0.2611116E-01 (-0.4663338E-04) number of electron 674.0000012 magnetization 0.1258900 augmentation part 200.1872722 magnetization 0.0943715 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.366628 electrons x Angstroem Tr[quadrupol] -14419.905492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003932 eV added-field ion interaction -27.145289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14772E-01 rms(broyden)= 0.14772E-01 rms(prec ) = 0.16588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 20.3629 9.4831 2.6644 2.5231 1.8573 1.3875 1.3875 1.3078 1.3078 0.9355 0.9355 1.0941 0.8318 0.8318 0.7502 0.7502 0.5945 0.5945 0.5889 0.5889 0.0306 0.4269 0.4152 0.3678 0.3536 0.3340 0.3340 0.2294 0.2294 0.3160 0.1659 0.1659 0.1721 0.2938 0.2863 0.1903 0.2071 0.1969 0.2693 0.2245 0.2318 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.50304973 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403012.66545079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79777883 PAW double counting = 61893.07107472 -60271.74879523 entropy T*S EENTRO = 0.00053680 eigenvalues EBANDS = -2443.86096841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03965241 eV energy without entropy = -417.04018921 energy(sigma->0) = -417.03983134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10142 total energy-change (2. order) :-0.1058230E-01 (-0.2121589E-04) number of electron 674.0000012 magnetization 0.0540088 augmentation part 200.1890909 magnetization 0.0332335 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.372031 electrons x Angstroem Tr[quadrupol] -14419.991178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004049 eV added-field ion interaction -26.435326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11654E-01 rms(broyden)= 0.11653E-01 rms(prec ) = 0.13678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 20.6728 9.5363 2.6094 2.6094 1.9401 1.4193 1.4193 1.3039 1.3039 0.8876 0.8876 1.0069 1.0069 0.8663 0.8663 0.8030 0.6315 0.6315 0.5687 0.5687 0.5295 0.0299 0.3977 0.3217 0.3217 0.3683 0.3568 0.3206 0.3206 0.2994 0.2877 0.1661 0.1661 0.1721 0.2686 0.2432 0.2432 0.1891 0.1967 0.2071 0.2251 0.2251 0.2407 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.21289541 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403013.38693007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78930143 PAW double counting = 61891.53170393 -60270.20678194 entropy T*S EENTRO = 0.00057251 eigenvalues EBANDS = -2443.85411792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05023470 eV energy without entropy = -417.05080721 energy(sigma->0) = -417.05042554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8891 total energy-change (2. order) :-0.3400837E-02 (-0.6858754E-05) number of electron 674.0000012 magnetization 0.0300064 augmentation part 200.1898135 magnetization 0.0222075 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.376662 electrons x Angstroem Tr[quadrupol] -14420.097020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004151 eV added-field ion interaction -25.640623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98622E-02 rms(broyden)= 0.98621E-02 rms(prec ) = 0.12147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1004 12.5187 7.0581 2.8014 2.0105 2.0105 1.4134 1.4134 1.1072 1.1072 0.7444 0.7444 0.8238 0.8238 0.8375 0.8375 0.6177 0.6177 0.5685 0.5685 0.5018 0.0310 0.3813 0.3311 0.3311 0.3439 0.2417 0.2417 0.3163 0.3025 0.1696 0.1737 0.1737 0.2019 0.2019 0.1887 0.2772 0.2680 0.2376 0.2376 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.00749769 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403014.28202226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78555742 PAW double counting = 61890.53122719 -60269.20363890 entropy T*S EENTRO = 0.00057136 eigenvalues EBANDS = -2443.75594999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05363554 eV energy without entropy = -417.05420690 energy(sigma->0) = -417.05382599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8237 total energy-change (2. order) :-0.2506397E-02 (-0.5204013E-05) number of electron 674.0000012 magnetization -0.0140219 augmentation part 200.1898096 magnetization -0.0185989 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.381030 electrons x Angstroem Tr[quadrupol] -14420.148002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004247 eV added-field ion interaction -25.937932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91042E-02 rms(broyden)= 0.91041E-02 rms(prec ) = 0.11089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1175 13.7370 6.7425 2.8300 2.1200 1.9964 1.3901 1.3901 1.2509 1.2509 1.0976 0.7730 0.7730 0.8137 0.8137 0.6838 0.6324 0.6324 0.5834 0.5834 0.5221 0.0314 0.3789 0.3533 0.3533 0.3497 0.2298 0.2298 0.3222 0.3079 0.3029 0.1728 0.1728 0.1697 0.1887 0.1998 0.1998 0.2717 0.2567 0.2396 0.2354 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.71009196 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403015.36117473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78530128 PAW double counting = 61890.40679741 -60269.08079244 entropy T*S EENTRO = 0.00059787 eigenvalues EBANDS = -2442.38008525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05614194 eV energy without entropy = -417.05673980 energy(sigma->0) = -417.05634123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8434 total energy-change (2. order) :-0.2085808E-02 (-0.6947075E-05) number of electron 674.0000012 magnetization -0.0026921 augmentation part 200.1901659 magnetization 0.0013848 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.385931 electrons x Angstroem Tr[quadrupol] -14420.193591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004357 eV added-field ion interaction -26.271575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86696E-02 rms(broyden)= 0.86695E-02 rms(prec ) = 0.10851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1261 14.2015 6.7634 2.9392 2.3414 1.8792 1.4128 1.4128 1.4134 1.1920 1.1920 0.7550 0.7550 0.8146 0.8146 0.8041 0.6792 0.6273 0.6273 0.5474 0.5474 0.5224 0.0320 0.3836 0.2161 0.2161 0.3432 0.3432 0.3269 0.3063 0.3021 0.1722 0.1722 0.1699 0.1904 0.2027 0.2027 0.2106 0.2689 0.2689 0.2367 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.37633811 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403016.39579881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78529010 PAW double counting = 61890.19674929 -60268.87088736 entropy T*S EENTRO = 0.00059156 eigenvalues EBANDS = -2441.01363258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05822774 eV energy without entropy = -417.05881931 energy(sigma->0) = -417.05842493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7678 total energy-change (2. order) :-0.1085028E-02 (-0.3388731E-05) number of electron 674.0000012 magnetization 0.0034825 augmentation part 200.1900485 magnetization 0.0046251 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.387946 electrons x Angstroem Tr[quadrupol] -14420.210119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004403 eV added-field ion interaction -26.408764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81072E-02 rms(broyden)= 0.81071E-02 rms(prec ) = 0.10030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 14.2225 6.8724 3.2665 2.6395 1.8326 1.8326 1.4322 1.4322 1.1680 1.1680 0.7305 0.7305 0.8186 0.8186 0.7755 0.7418 0.7418 0.5813 0.5813 0.5828 0.5150 0.0319 0.3959 0.3959 0.3615 0.3615 0.3230 0.3116 0.3027 0.2152 0.2152 0.1716 0.1716 0.1703 0.2081 0.2081 0.1918 0.1965 0.2706 0.2632 0.2358 0.2419 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.23910433 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403016.91577168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78694819 PAW double counting = 61890.39715330 -60269.07191263 entropy T*S EENTRO = 0.00060444 eigenvalues EBANDS = -2440.35856068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05931277 eV energy without entropy = -417.05991721 energy(sigma->0) = -417.05951425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7142 total energy-change (2. order) :-0.6559813E-03 (-0.2015571E-05) number of electron 674.0000012 magnetization 0.0142341 augmentation part 200.1899612 magnetization 0.0135630 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.390300 electrons x Angstroem Tr[quadrupol] -14420.236426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004457 eV added-field ion interaction -26.569008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78966E-02 rms(broyden)= 0.78966E-02 rms(prec ) = 0.97324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 14.2512 6.9763 3.4527 2.6479 1.8632 1.8632 1.3833 1.3833 1.2498 1.2498 0.7471 0.7471 0.9225 0.8186 0.8186 0.7163 0.7163 0.6221 0.6221 0.5709 0.5709 0.5378 0.0319 0.3838 0.3559 0.3389 0.3389 0.2175 0.2175 0.3211 0.3141 0.3021 0.1707 0.1707 0.1705 0.2055 0.2055 0.1940 0.1922 0.2716 0.2581 0.2359 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.07880624 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403017.57302872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78859809 PAW double counting = 61890.63883451 -60269.31460241 entropy T*S EENTRO = 0.00060115 eigenvalues EBANDS = -2439.54229956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05996875 eV energy without entropy = -417.06056990 energy(sigma->0) = -417.06016914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6753 total energy-change (2. order) :-0.3056077E-03 (-0.9972928E-06) number of electron 674.0000012 magnetization 0.0100222 augmentation part 200.1900585 magnetization 0.0066887 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.391510 electrons x Angstroem Tr[quadrupol] -14420.190525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004484 eV added-field ion interaction -27.819485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76861E-02 rms(broyden)= 0.76861E-02 rms(prec ) = 0.94241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 11.6061 4.5115 3.8747 2.1238 2.1238 1.4852 1.4852 1.5720 1.3888 1.3888 0.6458 0.6458 0.8815 0.7485 0.6737 0.6737 0.5957 0.5957 0.6297 0.5347 0.0296 0.0867 0.4360 0.3866 0.1468 0.3507 0.3415 0.1694 0.1752 0.3187 0.3087 0.1923 0.1995 0.2886 0.2155 0.2661 0.2362 0.2580 0.2523 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.82830175 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403017.89929751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78978605 PAW double counting = 61890.71992256 -60269.39645751 entropy T*S EENTRO = 0.00060091 eigenvalues EBANDS = -2437.96625257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06027436 eV energy without entropy = -417.06087527 energy(sigma->0) = -417.06047467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5681 total energy-change (2. order) :-0.2110251E-03 (-0.4922223E-06) number of electron 674.0000012 magnetization 0.0178414 augmentation part 200.1904530 magnetization 0.0152007 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.392484 electrons x Angstroem Tr[quadrupol] -14420.142565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004507 eV added-field ion interaction -29.059712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75090E-02 rms(broyden)= 0.75089E-02 rms(prec ) = 0.91998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 11.6743 4.6308 4.6308 2.1991 2.1991 1.5021 1.5021 1.7218 1.4109 1.4109 0.6350 0.6350 0.8847 0.6011 0.6011 0.7749 0.6759 0.6759 0.6599 0.4976 0.4976 0.0391 0.0498 0.3930 0.3810 0.1522 0.3508 0.1694 0.1757 0.3190 0.3102 0.1921 0.1992 0.2142 0.2906 0.2307 0.2437 0.2580 0.2580 0.2562 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.58805194 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403018.08693267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78989409 PAW double counting = 61890.57374304 -60269.25067353 entropy T*S EENTRO = 0.00059979 eigenvalues EBANDS = -2436.53829000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06048539 eV energy without entropy = -417.06108517 energy(sigma->0) = -417.06068532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5668 total energy-change (2. order) :-0.1573995E-03 (-0.5157012E-06) number of electron 674.0000012 magnetization 0.0145715 augmentation part 200.1905187 magnetization 0.0099120 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.393154 electrons x Angstroem Tr[quadrupol] -14420.153254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004522 eV added-field ion interaction -29.109275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73149E-02 rms(broyden)= 0.73149E-02 rms(prec ) = 0.88668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 11.7748 4.7498 4.7498 2.3134 2.3134 1.5363 1.5363 1.7607 1.3645 1.3645 0.6413 0.6413 0.8844 0.6435 0.6435 0.6952 0.6952 0.7359 0.7359 0.5093 0.5093 0.0426 0.0426 0.4066 0.3885 0.1530 0.3553 0.1696 0.1756 0.1920 0.2009 0.2107 0.2107 0.3285 0.3108 0.3072 0.2865 0.2606 0.2606 0.2555 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.53847441 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403018.31901874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79084873 PAW double counting = 61890.61154345 -60269.28866131 entropy T*S EENTRO = 0.00060542 eigenvalues EBANDS = -2436.25755670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06064279 eV energy without entropy = -417.06124821 energy(sigma->0) = -417.06084460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4262 total energy-change (2. order) :-0.5501422E-04 (-0.1442675E-06) number of electron 674.0000012 magnetization 0.0160146 augmentation part 200.1907170 magnetization 0.0120487 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.393355 electrons x Angstroem Tr[quadrupol] -14420.277506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004527 eV added-field ion interaction -26.776956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71829E-02 rms(broyden)= 0.71828E-02 rms(prec ) = 0.87087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 11.7888 5.0774 5.0774 2.3827 2.3827 1.8373 1.4807 1.4807 1.3014 1.3014 0.6587 0.6587 0.9103 0.9103 0.7723 0.7436 0.7436 0.6068 0.6068 0.5498 0.5498 0.0360 0.0360 0.4702 0.4081 0.3794 0.3536 0.1546 0.3272 0.1694 0.1732 0.1801 0.1918 0.2008 0.3105 0.2997 0.2846 0.2184 0.2607 0.2607 0.2563 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.87078810 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403018.38783575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79095520 PAW double counting = 61890.54911231 -60269.22608383 entropy T*S EENTRO = 0.00060443 eigenvalues EBANDS = -2438.52136020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06069780 eV energy without entropy = -417.06130223 energy(sigma->0) = -417.06089928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4898 total energy-change (2. order) :-0.2581868E-04 (-0.1725624E-06) number of electron 674.0000012 magnetization 0.0138892 augmentation part 200.1908855 magnetization 0.0096077 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.392961 electrons x Angstroem Tr[quadrupol] -14420.937077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004517 eV added-field ion interaction -13.853232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70043E-02 rms(broyden)= 0.70042E-02 rms(prec ) = 0.84126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 11.8326 5.1904 5.1904 2.4440 2.4440 1.8116 1.1352 1.1352 1.2432 1.2432 1.1957 1.1957 0.8613 0.8613 0.7466 0.7466 0.7188 0.7188 0.6052 0.6052 0.5233 0.5233 0.0017 0.0114 0.4092 0.4092 0.3803 0.3529 0.1554 0.3201 0.1689 0.1719 0.1797 0.1928 0.1975 0.3077 0.2957 0.2213 0.2763 0.2597 0.2597 0.2557 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.79452119 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403018.43011929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79141745 PAW double counting = 61890.54603305 -60269.22298270 entropy T*S EENTRO = 0.00061119 eigenvalues EBANDS = -2451.40332646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06072362 eV energy without entropy = -417.06133481 energy(sigma->0) = -417.06092735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3505 total energy-change (2. order) :-0.6396251E-05 (-0.5360573E-07) number of electron 674.0000012 magnetization 0.0138892 augmentation part 200.1908855 magnetization 0.0096077 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.392897 electrons x Angstroem Tr[quadrupol] -14421.233028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004516 eV added-field ion interaction -7.989735 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.65802012 Ewald energy TEWEN = 353034.91248864 -Hartree energ DENC = -403018.36418516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79140240 PAW double counting = 61890.54459076 -60269.22155939 entropy T*S EENTRO = 0.00061004 eigenvalues EBANDS = -2457.33273073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06073002 eV energy without entropy = -417.06134006 energy(sigma->0) = -417.06093336 -------------------------------------------------------------------------------------------------------- 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 -73.7080 2 -73.6988 3 -73.7122 4 -73.6988 5 -73.7091 6 -73.6981 7 -73.7075 8 -73.7004 9 -73.7057 10 -73.7027 11 -73.7067 12 -73.7046 13 -73.7014 14 -73.6946 15 -73.7061 16 -73.7016 17 -74.2241 18 -74.2253 19 -74.2231 20 -74.2165 21 -74.2131 22 -74.2203 23 -74.2155 24 -74.2276 25 -74.2256 26 -74.2224 27 -74.2138 28 -74.2194 29 -74.2258 30 -74.2291 31 -74.2130 32 -74.2376 33 -74.2637 34 -74.2108 35 -74.2495 36 -74.2272 37 -74.2078 38 -74.2172 39 -74.2144 40 -74.2203 41 -74.2213 42 -74.2217 43 -74.2208 44 -74.2143 45 -74.2066 46 -74.2216 47 -74.2388 48 -74.2111 49 -73.8860 50 -73.6716 51 -73.7512 52 -73.6800 53 -73.7258 54 -73.7110 55 -73.7180 56 -73.7260 57 -73.6960 58 -73.7109 59 -73.7182 60 -73.6991 61 -73.7443 62 -73.6904 63 -73.7237 64 -73.7291 65 -41.1512 66 -40.7225 67 -39.8002 68 -39.9959 69 -77.5837 70 -76.3385 71 -77.1709 72 -77.2518 73 -95.3544 E-fermi : -0.0537 XC(G=0): -5.1553 alpha+bet : -5.3957 Fermi energy: -0.0536587708 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0575 1.00000 2 -22.1576 1.00000 3 -21.7024 1.00000 4 -20.8314 1.00000 5 -10.9816 1.00000 6 -9.9043 1.00000 7 -9.6566 1.00000 8 -8.7530 1.00000 9 -8.3015 1.00000 10 -7.8486 1.00000 11 -7.8222 1.00000 12 -7.8169 1.00000 13 -7.8142 1.00000 14 -7.8111 1.00000 15 -7.8091 1.00000 16 -7.7252 1.00000 17 -7.2640 1.00000 18 -7.2149 1.00000 19 -7.1846 1.00000 20 -7.1320 1.00000 21 -6.9000 1.00000 22 -6.8890 1.00000 23 -6.8842 1.00000 24 -6.7896 1.00000 25 -6.7460 1.00000 26 -6.7431 1.00000 27 -6.7410 1.00000 28 -6.7364 1.00000 29 -6.7312 1.00000 30 -6.7258 1.00000 31 -6.7216 1.00000 32 -6.7212 1.00000 33 -6.6370 1.00000 34 -6.2814 1.00000 35 -6.2799 1.00000 36 -6.2772 1.00000 37 -5.9959 1.00000 38 -5.9886 1.00000 39 -5.9819 1.00000 40 -5.9811 1.00000 41 -5.9787 1.00000 42 -5.9765 1.00000 43 -5.9743 1.00000 44 -5.9726 1.00000 45 -5.9704 1.00000 46 -5.9686 1.00000 47 -5.9673 1.00000 48 -5.9641 1.00000 49 -5.9629 1.00000 50 -5.9615 1.00000 51 -5.9613 1.00000 52 -5.8842 1.00000 53 -5.8780 1.00000 54 -5.8731 1.00000 55 -5.8220 1.00000 56 -5.8155 1.00000 57 -5.8107 1.00000 58 -5.8095 1.00000 59 -5.8092 1.00000 60 -5.8051 1.00000 61 -5.6460 1.00000 62 -5.6384 1.00000 63 -5.6204 1.00000 64 -5.6187 1.00000 65 -5.6153 1.00000 66 -5.6124 1.00000 67 -5.4981 1.00000 68 -5.4956 1.00000 69 -5.4922 1.00000 70 -5.4902 1.00000 71 -5.4869 1.00000 72 -5.4843 1.00000 73 -5.2151 1.00000 74 -5.1794 1.00000 75 -5.1466 1.00000 76 -5.1423 1.00000 77 -5.1410 1.00000 78 -5.1388 1.00000 79 -5.1230 1.00000 80 -5.0931 1.00000 81 -5.0519 1.00000 82 -5.0476 1.00000 83 -5.0118 1.00000 84 -4.9822 1.00000 85 -4.9818 1.00000 86 -4.9774 1.00000 87 -4.9731 1.00000 88 -4.9494 1.00000 89 -4.9438 1.00000 90 -4.9398 1.00000 91 -4.9381 1.00000 92 -4.9367 1.00000 93 -4.9356 1.00000 94 -4.9213 1.00000 95 -4.8017 1.00000 96 -4.5898 1.00000 97 -4.5420 1.00000 98 -4.5334 1.00000 99 -4.5263 1.00000 100 -4.5239 1.00000 101 -4.5190 1.00000 102 -4.5079 1.00000 103 -4.4806 1.00000 104 -4.4801 1.00000 105 -4.4752 1.00000 106 -4.4748 1.00000 107 -4.4703 1.00000 108 -4.4678 1.00000 109 -4.4664 1.00000 110 -4.4620 1.00000 111 -4.4607 1.00000 112 -4.4589 1.00000 113 -4.4526 1.00000 114 -4.4090 1.00000 115 -4.3377 1.00000 116 -4.3364 1.00000 117 -4.3340 1.00000 118 -4.3307 1.00000 119 -4.3248 1.00000 120 -4.3125 1.00000 121 -4.1064 1.00000 122 -4.0592 1.00000 123 -4.0488 1.00000 124 -4.0442 1.00000 125 -4.0375 1.00000 126 -4.0363 1.00000 127 -4.0328 1.00000 128 -4.0280 1.00000 129 -4.0194 1.00000 130 -4.0059 1.00000 131 -3.9601 1.00000 132 -3.9573 1.00000 133 -3.9527 1.00000 134 -3.9131 1.00000 135 -3.8937 1.00000 136 -3.8898 1.00000 137 -3.8844 1.00000 138 -3.8832 1.00000 139 -3.8777 1.00000 140 -3.8765 1.00000 141 -3.7699 1.00000 142 -3.7468 1.00000 143 -3.7431 1.00000 144 -3.7374 1.00000 145 -3.7325 1.00000 146 -3.7242 1.00000 147 -3.7219 1.00000 148 -3.7197 1.00000 149 -3.7176 1.00000 150 -3.6093 1.00000 151 -3.6080 1.00000 152 -3.5923 1.00000 153 -3.5128 1.00000 154 -3.5099 1.00000 155 -3.5067 1.00000 156 -3.5016 1.00000 157 -3.4942 1.00000 158 -3.4863 1.00000 159 -3.4169 1.00000 160 -3.4124 1.00000 161 -3.4088 1.00000 162 -3.2601 1.00000 163 -3.2578 1.00000 164 -3.2536 1.00000 165 -3.2531 1.00000 166 -3.2506 1.00000 167 -3.2383 1.00000 168 -3.1602 1.00000 169 -3.1568 1.00000 170 -3.1526 1.00000 171 -3.1483 1.00000 172 -3.1437 1.00000 173 -3.1370 1.00000 174 -3.1244 1.00000 175 -3.1166 1.00000 176 -3.0967 1.00000 177 -3.0853 1.00000 178 -3.0756 1.00000 179 -3.0648 1.00000 180 -3.0591 1.00000 181 -3.0578 1.00000 182 -3.0572 1.00000 183 -3.0548 1.00000 184 -3.0513 1.00000 185 -3.0483 1.00000 186 -3.0468 1.00000 187 -3.0459 1.00000 188 -3.0442 1.00000 189 -3.0414 1.00000 190 -3.0373 1.00000 191 -3.0350 1.00000 192 -3.0324 1.00000 193 -3.0290 1.00000 194 -3.0249 1.00000 195 -3.0078 1.00000 196 -2.9696 1.00000 197 -2.9289 1.00000 198 -2.9202 1.00000 199 -2.9152 1.00000 200 -2.9111 1.00000 201 -2.9083 1.00000 202 -2.8971 1.00000 203 -2.8749 1.00000 204 -2.8652 1.00000 205 -2.8485 1.00000 206 -2.8412 1.00000 207 -2.8378 1.00000 208 -2.8041 1.00000 209 -2.7767 1.00000 210 -2.7617 1.00000 211 -2.7588 1.00000 212 -2.7492 1.00000 213 -2.7405 1.00000 214 -2.7308 1.00000 215 -2.7274 1.00000 216 -2.7173 1.00000 217 -2.6107 1.00000 218 -2.4686 1.00000 219 -2.3551 1.00000 220 -2.3493 1.00000 221 -2.3488 1.00000 222 -2.3426 1.00000 223 -2.3394 1.00000 224 -2.3347 1.00000 225 -2.2889 1.00000 226 -2.2856 1.00000 227 -2.2816 1.00000 228 -2.2803 1.00000 229 -2.2732 1.00000 230 -2.2710 1.00000 231 -2.2288 1.00000 232 -2.2234 1.00000 233 -2.2215 1.00000 234 -2.1629 1.00000 235 -2.1470 1.00000 236 -2.1427 1.00000 237 -2.0843 1.00000 238 -2.0816 1.00000 239 -2.0772 1.00000 240 -2.0704 1.00000 241 -2.0668 1.00000 242 -2.0600 1.00000 243 -1.9973 1.00000 244 -1.9890 1.00000 245 -1.9873 1.00000 246 -1.9844 1.00000 247 -1.9312 1.00000 248 -1.8728 1.00000 249 -1.7139 1.00000 250 -1.7065 1.00000 251 -1.6956 1.00000 252 -1.6822 1.00000 253 -1.6782 1.00000 254 -1.6745 1.00000 255 -1.6389 1.00000 256 -1.6284 1.00000 257 -1.6227 1.00000 258 -1.6091 1.00000 259 -1.6040 1.00000 260 -1.6015 1.00000 261 -1.5976 1.00000 262 -1.5908 1.00000 263 -1.5727 1.00000 264 -1.5687 1.00000 265 -1.5666 1.00000 266 -1.5650 1.00000 267 -1.5593 1.00000 268 -1.5475 1.00000 269 -1.4093 1.00000 270 -1.4009 1.00000 271 -1.3968 1.00000 272 -1.3845 1.00000 273 -1.3782 1.00000 274 -1.3753 1.00000 275 -1.3479 1.00000 276 -1.3345 1.00000 277 -1.3297 1.00000 278 -1.3235 1.00000 279 -1.3131 1.00000 280 -1.2872 1.00000 281 -1.2772 1.00000 282 -1.2730 1.00000 283 -1.2692 1.00000 284 -1.2665 1.00000 285 -1.2451 1.00000 286 -1.2401 1.00000 287 -1.1652 1.00000 288 -1.1339 1.00000 289 -1.1201 1.00000 290 -1.1146 1.00000 291 -1.1108 1.00000 292 -1.1077 1.00000 293 -1.1035 1.00000 294 -1.0912 1.00000 295 -1.0034 1.00000 296 -0.9986 1.00000 297 -0.9971 1.00000 298 -0.8236 1.00000 299 -0.8203 1.00000 300 -0.7679 1.00000 301 -0.6061 1.00000 302 -0.6003 1.00000 303 -0.5914 1.00000 304 -0.5858 1.00000 305 -0.5841 1.00000 306 -0.5833 1.00000 307 -0.5287 1.00000 308 -0.5259 1.00000 309 -0.4710 1.00000 310 -0.4071 1.00000 311 -0.3907 1.00000 312 -0.3879 1.00000 313 -0.3843 1.00000 314 -0.3509 1.00000 315 -0.3364 1.00000 316 -0.2738 1.00000 317 -0.2544 1.00000 318 -0.2330 1.00000 319 -0.1863 1.00057 320 -0.1852 1.00064 321 -0.1827 1.00080 322 -0.0786 0.86956 323 -0.0718 0.78542 324 -0.0218 0.06414 325 -0.0207 0.05492 326 -0.0192 0.04425 327 -0.0182 0.03706 328 -0.0165 0.02595 329 -0.0126 0.00466 330 -0.0095 -0.00850 331 -0.0078 -0.01437 332 -0.0039 -0.02466 333 -0.0006 -0.03042 334 0.0034 -0.03424 335 0.0145 -0.03306 336 0.0460 -0.00819 337 0.0473 -0.00752 338 0.0492 -0.00662 339 0.1785 -0.00000 340 0.1981 -0.00000 341 0.2085 -0.00000 342 0.2129 -0.00000 343 0.2244 -0.00000 344 0.2271 -0.00000 345 0.2278 -0.00000 346 0.2400 -0.00000 347 0.2440 -0.00000 348 0.2456 -0.00000 349 0.2491 -0.00000 350 0.2505 -0.00000 351 0.2526 -0.00000 352 0.2942 -0.00000 353 0.3565 -0.00000 354 0.4524 -0.00000 355 0.5223 -0.00000 356 0.5255 -0.00000 357 0.5323 -0.00000 358 0.5575 -0.00000 359 0.5581 -0.00000 360 0.5596 -0.00000 361 0.6315 -0.00000 362 0.8877 -0.00000 363 0.8920 -0.00000 364 0.9344 -0.00000 365 2.0098 0.00000 366 2.0119 0.00000 367 2.0135 0.00000 368 2.0147 0.00000 369 2.0165 0.00000 370 2.0177 0.00000 371 2.2512 0.00000 372 2.2883 0.00000 373 2.2999 0.00000 374 2.3236 0.00000 375 2.3354 0.00000 376 2.3413 0.00000 377 2.3502 0.00000 378 2.3644 0.00000 379 2.4722 0.00000 380 2.5332 0.00000 381 2.5441 0.00000 382 2.5494 0.00000 383 2.5522 0.00000 384 2.5795 0.00000 385 2.6019 0.00000 386 2.6785 0.00000 387 2.6908 0.00000 388 2.6958 0.00000 389 3.0217 0.00000 390 3.0275 0.00000 391 3.0387 0.00000 392 3.6166 0.00000 393 3.6381 0.00000 394 3.6524 0.00000 395 3.6652 0.00000 396 3.7083 0.00000 397 3.7458 0.00000 398 4.2518 0.00000 399 4.4590 0.00000 400 4.4812 0.00000 401 4.5856 0.00000 402 4.6064 0.00000 403 4.6257 0.00000 404 4.7430 0.00000 405 4.7778 0.00000 406 5.1332 0.00000 407 5.3673 0.00000 408 5.4058 0.00000 409 5.4881 0.00000 410 5.5005 0.00000 411 5.5130 0.00000 412 5.5252 0.00000 413 5.5820 0.00000 414 5.6095 0.00000 415 5.7801 0.00000 416 5.8292 0.00000 417 5.9245 0.00000 418 5.9748 0.00000 419 6.0069 0.00000 420 6.0133 0.00000 421 6.0589 0.00000 422 6.0831 0.00000 423 6.1481 0.00000 424 6.2167 0.00000 425 6.3043 0.00000 426 6.3563 0.00000 427 6.4291 0.00000 428 6.4873 0.00000 429 6.5247 0.00000 430 6.5668 0.00000 431 6.5960 0.00000 432 6.6350 0.00000 433 6.6942 0.00000 434 6.7302 0.00000 435 6.7317 0.00000 436 6.8637 0.00000 437 6.9132 0.00000 438 7.1481 0.00000 439 7.1892 0.00000 440 7.2219 0.00000 441 7.2447 0.00000 442 7.2704 0.00000 443 7.3097 0.00000 444 7.3326 0.00000 445 7.3456 0.00000 446 7.3802 0.00000 447 7.4660 0.00000 448 10.5677 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0574 1.00000 2 -22.1575 1.00000 3 -21.7023 1.00000 4 -20.8313 1.00000 5 -10.9816 1.00000 6 -9.9040 1.00000 7 -9.4132 1.00000 8 -8.7562 1.00000 9 -8.7304 1.00000 10 -8.1269 1.00000 11 -8.1207 1.00000 12 -8.0633 1.00000 13 -7.7479 1.00000 14 -7.4162 1.00000 15 -7.2653 1.00000 16 -7.2322 1.00000 17 -7.2317 1.00000 18 -7.2113 1.00000 19 -7.1029 1.00000 20 -6.9479 1.00000 21 -6.9054 1.00000 22 -6.9000 1.00000 23 -6.8943 1.00000 24 -6.8871 1.00000 25 -6.7503 1.00000 26 -6.7170 1.00000 27 -6.6774 1.00000 28 -6.6522 1.00000 29 -6.5576 1.00000 30 -6.5565 1.00000 31 -6.5194 1.00000 32 -6.4923 1.00000 33 -6.4863 1.00000 34 -6.3903 1.00000 35 -6.3826 1.00000 36 -6.3569 1.00000 37 -6.2787 1.00000 38 -6.2714 1.00000 39 -6.2666 1.00000 40 -6.1662 1.00000 41 -6.1561 1.00000 42 -6.1553 1.00000 43 -6.1310 1.00000 44 -6.1280 1.00000 45 -6.0210 1.00000 46 -6.0192 1.00000 47 -6.0063 1.00000 48 -5.9689 1.00000 49 -5.9218 1.00000 50 -5.9139 1.00000 51 -5.8455 1.00000 52 -5.8440 1.00000 53 -5.8221 1.00000 54 -5.8161 1.00000 55 -5.7976 1.00000 56 -5.7957 1.00000 57 -5.7806 1.00000 58 -5.7719 1.00000 59 -5.7581 1.00000 60 -5.7541 1.00000 61 -5.7521 1.00000 62 -5.7457 1.00000 63 -5.7382 1.00000 64 -5.7373 1.00000 65 -5.6651 1.00000 66 -5.6583 1.00000 67 -5.5892 1.00000 68 -5.5819 1.00000 69 -5.5278 1.00000 70 -5.5027 1.00000 71 -5.4915 1.00000 72 -5.4248 1.00000 73 -5.4117 1.00000 74 -5.3977 1.00000 75 -5.3972 1.00000 76 -5.3290 1.00000 77 -5.3261 1.00000 78 -5.2220 1.00000 79 -5.2085 1.00000 80 -5.1639 1.00000 81 -5.1107 1.00000 82 -5.0807 1.00000 83 -5.0581 1.00000 84 -5.0243 1.00000 85 -5.0113 1.00000 86 -4.9813 1.00000 87 -4.9661 1.00000 88 -4.9088 1.00000 89 -4.8773 1.00000 90 -4.8657 1.00000 91 -4.8519 1.00000 92 -4.8393 1.00000 93 -4.8072 1.00000 94 -4.8003 1.00000 95 -4.7858 1.00000 96 -4.7556 1.00000 97 -4.7287 1.00000 98 -4.6860 1.00000 99 -4.6695 1.00000 100 -4.6291 1.00000 101 -4.6066 1.00000 102 -4.5858 1.00000 103 -4.5787 1.00000 104 -4.5682 1.00000 105 -4.5491 1.00000 106 -4.5410 1.00000 107 -4.5186 1.00000 108 -4.5021 1.00000 109 -4.4892 1.00000 110 -4.4327 1.00000 111 -4.4187 1.00000 112 -4.3936 1.00000 113 -4.3822 1.00000 114 -4.3605 1.00000 115 -4.3475 1.00000 116 -4.3051 1.00000 117 -4.3017 1.00000 118 -4.2642 1.00000 119 -4.1802 1.00000 120 -4.1694 1.00000 121 -4.1563 1.00000 122 -4.1260 1.00000 123 -4.1232 1.00000 124 -4.0595 1.00000 125 -4.0500 1.00000 126 -4.0212 1.00000 127 -3.9840 1.00000 128 -3.9691 1.00000 129 -3.9660 1.00000 130 -3.9629 1.00000 131 -3.9441 1.00000 132 -3.9231 1.00000 133 -3.8743 1.00000 134 -3.8604 1.00000 135 -3.8561 1.00000 136 -3.8506 1.00000 137 -3.8452 1.00000 138 -3.8083 1.00000 139 -3.7964 1.00000 140 -3.7831 1.00000 141 -3.7680 1.00000 142 -3.7569 1.00000 143 -3.7386 1.00000 144 -3.7303 1.00000 145 -3.7047 1.00000 146 -3.6907 1.00000 147 -3.6648 1.00000 148 -3.5925 1.00000 149 -3.5739 1.00000 150 -3.5663 1.00000 151 -3.5488 1.00000 152 -3.5466 1.00000 153 -3.5372 1.00000 154 -3.5282 1.00000 155 -3.5174 1.00000 156 -3.4789 1.00000 157 -3.4676 1.00000 158 -3.4546 1.00000 159 -3.4300 1.00000 160 -3.4268 1.00000 161 -3.3984 1.00000 162 -3.3876 1.00000 163 -3.3552 1.00000 164 -3.3482 1.00000 165 -3.3440 1.00000 166 -3.3355 1.00000 167 -3.3290 1.00000 168 -3.3205 1.00000 169 -3.2951 1.00000 170 -3.2847 1.00000 171 -3.2773 1.00000 172 -3.2346 1.00000 173 -3.2281 1.00000 174 -3.2225 1.00000 175 -3.2081 1.00000 176 -3.1886 1.00000 177 -3.1791 1.00000 178 -3.1707 1.00000 179 -3.1574 1.00000 180 -3.1497 1.00000 181 -3.1433 1.00000 182 -3.1210 1.00000 183 -3.0964 1.00000 184 -3.0650 1.00000 185 -3.0570 1.00000 186 -3.0498 1.00000 187 -3.0259 1.00000 188 -3.0220 1.00000 189 -3.0161 1.00000 190 -3.0057 1.00000 191 -2.9978 1.00000 192 -2.9911 1.00000 193 -2.9872 1.00000 194 -2.9779 1.00000 195 -2.9741 1.00000 196 -2.9588 1.00000 197 -2.9519 1.00000 198 -2.9484 1.00000 199 -2.8952 1.00000 200 -2.8818 1.00000 201 -2.8557 1.00000 202 -2.7982 1.00000 203 -2.7820 1.00000 204 -2.7368 1.00000 205 -2.7076 1.00000 206 -2.6923 1.00000 207 -2.6873 1.00000 208 -2.6708 1.00000 209 -2.6585 1.00000 210 -2.5975 1.00000 211 -2.5736 1.00000 212 -2.5681 1.00000 213 -2.5646 1.00000 214 -2.5550 1.00000 215 -2.5346 1.00000 216 -2.4108 1.00000 217 -2.4000 1.00000 218 -2.3958 1.00000 219 -2.3896 1.00000 220 -2.3587 1.00000 221 -2.3391 1.00000 222 -2.2407 1.00000 223 -2.2356 1.00000 224 -2.2281 1.00000 225 -2.2266 1.00000 226 -2.2169 1.00000 227 -2.2148 1.00000 228 -2.2120 1.00000 229 -2.2059 1.00000 230 -2.1907 1.00000 231 -2.1871 1.00000 232 -2.1671 1.00000 233 -2.1530 1.00000 234 -2.1297 1.00000 235 -2.1180 1.00000 236 -2.1055 1.00000 237 -2.1013 1.00000 238 -2.0263 1.00000 239 -2.0210 1.00000 240 -2.0091 1.00000 241 -2.0015 1.00000 242 -1.9681 1.00000 243 -1.9545 1.00000 244 -1.9200 1.00000 245 -1.8869 1.00000 246 -1.8417 1.00000 247 -1.8182 1.00000 248 -1.7920 1.00000 249 -1.7743 1.00000 250 -1.7689 1.00000 251 -1.7456 1.00000 252 -1.7315 1.00000 253 -1.6641 1.00000 254 -1.6391 1.00000 255 -1.6346 1.00000 256 -1.6073 1.00000 257 -1.5636 1.00000 258 -1.5549 1.00000 259 -1.4741 1.00000 260 -1.4537 1.00000 261 -1.4484 1.00000 262 -1.4342 1.00000 263 -1.4187 1.00000 264 -1.4146 1.00000 265 -1.4033 1.00000 266 -1.3635 1.00000 267 -1.3570 1.00000 268 -1.2833 1.00000 269 -1.2681 1.00000 270 -1.2486 1.00000 271 -1.2442 1.00000 272 -1.2338 1.00000 273 -1.2250 1.00000 274 -1.1937 1.00000 275 -1.1738 1.00000 276 -1.1675 1.00000 277 -1.1593 1.00000 278 -1.1537 1.00000 279 -1.1479 1.00000 280 -1.1410 1.00000 281 -1.1171 1.00000 282 -1.1139 1.00000 283 -1.0849 1.00000 284 -1.0714 1.00000 285 -1.0576 1.00000 286 -1.0324 1.00000 287 -1.0253 1.00000 288 -0.9986 1.00000 289 -0.9889 1.00000 290 -0.9574 1.00000 291 -0.9456 1.00000 292 -0.9047 1.00000 293 -0.8905 1.00000 294 -0.8887 1.00000 295 -0.8858 1.00000 296 -0.8742 1.00000 297 -0.8335 1.00000 298 -0.7341 1.00000 299 -0.7234 1.00000 300 -0.6870 1.00000 301 -0.6765 1.00000 302 -0.6641 1.00000 303 -0.6607 1.00000 304 -0.6370 1.00000 305 -0.6156 1.00000 306 -0.5966 1.00000 307 -0.5593 1.00000 308 -0.5492 1.00000 309 -0.5309 1.00000 310 -0.5026 1.00000 311 -0.4857 1.00000 312 -0.4784 1.00000 313 -0.4645 1.00000 314 -0.4324 1.00000 315 -0.4197 1.00000 316 -0.4145 1.00000 317 -0.3735 1.00000 318 -0.3693 1.00000 319 -0.3604 1.00000 320 -0.3330 1.00000 321 -0.3087 1.00000 322 -0.2940 1.00000 323 -0.2656 1.00000 324 -0.2563 1.00000 325 -0.2434 1.00000 326 -0.2383 1.00000 327 -0.2305 1.00000 328 -0.2229 1.00001 329 -0.2174 1.00002 330 -0.1862 1.00058 331 -0.1804 1.00099 332 -0.1768 1.00137 333 -0.1695 1.00253 334 -0.1620 1.00449 335 -0.1523 1.00873 336 -0.1368 1.02021 337 -0.0668 0.71378 338 -0.0437 0.33509 339 -0.0406 0.28768 340 -0.0356 0.21570 341 0.0126 -0.03412 342 0.0195 -0.02930 343 0.0245 -0.02478 344 0.0267 -0.02277 345 0.0311 -0.01874 346 0.0371 -0.01383 347 0.0606 -0.00287 348 0.0627 -0.00242 349 0.1783 -0.00000 350 0.2189 -0.00000 351 0.2279 -0.00000 352 0.2514 -0.00000 353 0.2573 -0.00000 354 0.2803 -0.00000 355 0.2864 -0.00000 356 0.2934 -0.00000 357 0.4341 -0.00000 358 0.4894 -0.00000 359 0.6024 -0.00000 360 0.6204 -0.00000 361 0.6251 -0.00000 362 0.7167 -0.00000 363 0.7656 -0.00000 364 0.7980 -0.00000 365 0.8154 -0.00000 366 0.8960 -0.00000 367 1.4257 0.00000 368 1.5590 0.00000 369 1.5666 0.00000 370 1.6345 0.00000 371 1.7268 0.00000 372 1.8214 0.00000 373 1.8829 0.00000 374 1.9301 0.00000 375 1.9336 0.00000 376 2.0188 0.00000 377 2.1051 0.00000 378 2.2583 0.00000 379 2.2657 0.00000 380 2.4415 0.00000 381 2.4481 0.00000 382 2.8874 0.00000 383 2.9224 0.00000 384 2.9443 0.00000 385 2.9792 0.00000 386 3.1231 0.00000 387 3.2166 0.00000 388 3.4763 0.00000 389 3.4780 0.00000 390 3.5159 0.00000 391 3.5296 0.00000 392 3.9015 0.00000 393 3.9649 0.00000 394 4.0357 0.00000 395 4.1165 0.00000 396 4.1746 0.00000 397 4.2547 0.00000 398 4.2681 0.00000 399 4.3947 0.00000 400 4.4174 0.00000 401 4.5143 0.00000 402 4.7696 0.00000 403 5.0547 0.00000 404 5.2006 0.00000 405 5.2062 0.00000 406 5.2132 0.00000 407 5.3456 0.00000 408 5.3965 0.00000 409 5.4662 0.00000 410 5.5157 0.00000 411 5.5833 0.00000 412 5.6464 0.00000 413 5.6716 0.00000 414 5.7319 0.00000 415 5.7625 0.00000 416 5.8355 0.00000 417 5.8931 0.00000 418 5.9181 0.00000 419 5.9709 0.00000 420 6.0552 0.00000 421 6.0877 0.00000 422 6.1287 0.00000 423 6.1364 0.00000 424 6.1425 0.00000 425 6.1587 0.00000 426 6.1623 0.00000 427 6.2258 0.00000 428 6.2542 0.00000 429 6.2854 0.00000 430 6.3238 0.00000 431 6.3728 0.00000 432 6.5237 0.00000 433 6.6176 0.00000 434 6.6823 0.00000 435 6.7399 0.00000 436 6.7976 0.00000 437 6.8568 0.00000 438 6.8823 0.00000 439 6.9152 0.00000 440 6.9197 0.00000 441 6.9464 0.00000 442 6.9969 0.00000 443 7.0135 0.00000 444 7.0704 0.00000 445 7.0964 0.00000 446 7.1424 0.00000 447 7.2459 0.00000 448 7.3000 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0574 1.00000 2 -22.1575 1.00000 3 -21.7024 1.00000 4 -20.8312 1.00000 5 -10.9815 1.00000 6 -9.9039 1.00000 7 -9.4132 1.00000 8 -8.7538 1.00000 9 -8.7328 1.00000 10 -8.1271 1.00000 11 -8.1207 1.00000 12 -8.0631 1.00000 13 -7.7472 1.00000 14 -7.4182 1.00000 15 -7.2646 1.00000 16 -7.2334 1.00000 17 -7.2312 1.00000 18 -7.2097 1.00000 19 -7.1054 1.00000 20 -6.9466 1.00000 21 -6.9067 1.00000 22 -6.9011 1.00000 23 -6.8901 1.00000 24 -6.8883 1.00000 25 -6.7308 1.00000 26 -6.7155 1.00000 27 -6.6977 1.00000 28 -6.6542 1.00000 29 -6.5576 1.00000 30 -6.5553 1.00000 31 -6.5131 1.00000 32 -6.4917 1.00000 33 -6.4886 1.00000 34 -6.3903 1.00000 35 -6.3880 1.00000 36 -6.3579 1.00000 37 -6.2783 1.00000 38 -6.2740 1.00000 39 -6.2665 1.00000 40 -6.1688 1.00000 41 -6.1566 1.00000 42 -6.1534 1.00000 43 -6.1302 1.00000 44 -6.1270 1.00000 45 -6.0217 1.00000 46 -6.0188 1.00000 47 -6.0029 1.00000 48 -5.9635 1.00000 49 -5.9180 1.00000 50 -5.9164 1.00000 51 -5.8516 1.00000 52 -5.8441 1.00000 53 -5.8224 1.00000 54 -5.8191 1.00000 55 -5.8001 1.00000 56 -5.7963 1.00000 57 -5.7788 1.00000 58 -5.7678 1.00000 59 -5.7554 1.00000 60 -5.7536 1.00000 61 -5.7505 1.00000 62 -5.7458 1.00000 63 -5.7394 1.00000 64 -5.7367 1.00000 65 -5.6663 1.00000 66 -5.6620 1.00000 67 -5.5878 1.00000 68 -5.5846 1.00000 69 -5.5247 1.00000 70 -5.5049 1.00000 71 -5.4917 1.00000 72 -5.4266 1.00000 73 -5.4116 1.00000 74 -5.3994 1.00000 75 -5.3963 1.00000 76 -5.3290 1.00000 77 -5.3275 1.00000 78 -5.2180 1.00000 79 -5.2138 1.00000 80 -5.1641 1.00000 81 -5.1113 1.00000 82 -5.0803 1.00000 83 -5.0406 1.00000 84 -5.0259 1.00000 85 -5.0193 1.00000 86 -4.9832 1.00000 87 -4.9716 1.00000 88 -4.9088 1.00000 89 -4.8770 1.00000 90 -4.8591 1.00000 91 -4.8541 1.00000 92 -4.8337 1.00000 93 -4.8099 1.00000 94 -4.7979 1.00000 95 -4.7875 1.00000 96 -4.7719 1.00000 97 -4.7128 1.00000 98 -4.6890 1.00000 99 -4.6765 1.00000 100 -4.6328 1.00000 101 -4.6167 1.00000 102 -4.5813 1.00000 103 -4.5747 1.00000 104 -4.5643 1.00000 105 -4.5479 1.00000 106 -4.5427 1.00000 107 -4.5276 1.00000 108 -4.5019 1.00000 109 -4.4681 1.00000 110 -4.4283 1.00000 111 -4.4236 1.00000 112 -4.3936 1.00000 113 -4.3850 1.00000 114 -4.3650 1.00000 115 -4.3427 1.00000 116 -4.3065 1.00000 117 -4.3042 1.00000 118 -4.2640 1.00000 119 -4.1723 1.00000 120 -4.1691 1.00000 121 -4.1593 1.00000 122 -4.1287 1.00000 123 -4.1188 1.00000 124 -4.0685 1.00000 125 -4.0512 1.00000 126 -4.0180 1.00000 127 -3.9823 1.00000 128 -3.9740 1.00000 129 -3.9659 1.00000 130 -3.9516 1.00000 131 -3.9297 1.00000 132 -3.9270 1.00000 133 -3.8723 1.00000 134 -3.8626 1.00000 135 -3.8564 1.00000 136 -3.8555 1.00000 137 -3.8451 1.00000 138 -3.8177 1.00000 139 -3.7960 1.00000 140 -3.7840 1.00000 141 -3.7711 1.00000 142 -3.7543 1.00000 143 -3.7373 1.00000 144 -3.7309 1.00000 145 -3.7018 1.00000 146 -3.6813 1.00000 147 -3.6544 1.00000 148 -3.5947 1.00000 149 -3.5686 1.00000 150 -3.5621 1.00000 151 -3.5549 1.00000 152 -3.5480 1.00000 153 -3.5392 1.00000 154 -3.5241 1.00000 155 -3.5044 1.00000 156 -3.4682 1.00000 157 -3.4650 1.00000 158 -3.4537 1.00000 159 -3.4292 1.00000 160 -3.4237 1.00000 161 -3.3992 1.00000 162 -3.3956 1.00000 163 -3.3586 1.00000 164 -3.3516 1.00000 165 -3.3432 1.00000 166 -3.3409 1.00000 167 -3.3277 1.00000 168 -3.3156 1.00000 169 -3.2985 1.00000 170 -3.2894 1.00000 171 -3.2822 1.00000 172 -3.2335 1.00000 173 -3.2230 1.00000 174 -3.2142 1.00000 175 -3.2018 1.00000 176 -3.1932 1.00000 177 -3.1815 1.00000 178 -3.1709 1.00000 179 -3.1646 1.00000 180 -3.1492 1.00000 181 -3.1450 1.00000 182 -3.1340 1.00000 183 -3.0890 1.00000 184 -3.0711 1.00000 185 -3.0606 1.00000 186 -3.0450 1.00000 187 -3.0335 1.00000 188 -3.0253 1.00000 189 -3.0133 1.00000 190 -3.0072 1.00000 191 -2.9947 1.00000 192 -2.9911 1.00000 193 -2.9885 1.00000 194 -2.9776 1.00000 195 -2.9674 1.00000 196 -2.9601 1.00000 197 -2.9535 1.00000 198 -2.9445 1.00000 199 -2.9013 1.00000 200 -2.8825 1.00000 201 -2.8696 1.00000 202 -2.7902 1.00000 203 -2.7793 1.00000 204 -2.7721 1.00000 205 -2.7011 1.00000 206 -2.6962 1.00000 207 -2.6830 1.00000 208 -2.6764 1.00000 209 -2.6478 1.00000 210 -2.6242 1.00000 211 -2.5744 1.00000 212 -2.5636 1.00000 213 -2.5603 1.00000 214 -2.5466 1.00000 215 -2.5089 1.00000 216 -2.4101 1.00000 217 -2.3977 1.00000 218 -2.3970 1.00000 219 -2.3873 1.00000 220 -2.3810 1.00000 221 -2.3494 1.00000 222 -2.2399 1.00000 223 -2.2367 1.00000 224 -2.2306 1.00000 225 -2.2256 1.00000 226 -2.2215 1.00000 227 -2.2197 1.00000 228 -2.2137 1.00000 229 -2.2077 1.00000 230 -2.1914 1.00000 231 -2.1839 1.00000 232 -2.1674 1.00000 233 -2.1507 1.00000 234 -2.1226 1.00000 235 -2.1169 1.00000 236 -2.1073 1.00000 237 -2.0953 1.00000 238 -2.0268 1.00000 239 -2.0181 1.00000 240 -2.0109 1.00000 241 -2.0066 1.00000 242 -1.9634 1.00000 243 -1.9491 1.00000 244 -1.9085 1.00000 245 -1.8690 1.00000 246 -1.8410 1.00000 247 -1.8138 1.00000 248 -1.8088 1.00000 249 -1.7765 1.00000 250 -1.7583 1.00000 251 -1.7442 1.00000 252 -1.7354 1.00000 253 -1.6627 1.00000 254 -1.6518 1.00000 255 -1.6326 1.00000 256 -1.6220 1.00000 257 -1.5599 1.00000 258 -1.5562 1.00000 259 -1.4717 1.00000 260 -1.4587 1.00000 261 -1.4491 1.00000 262 -1.4322 1.00000 263 -1.4205 1.00000 264 -1.4117 1.00000 265 -1.3933 1.00000 266 -1.3645 1.00000 267 -1.3592 1.00000 268 -1.2781 1.00000 269 -1.2671 1.00000 270 -1.2469 1.00000 271 -1.2409 1.00000 272 -1.2285 1.00000 273 -1.2236 1.00000 274 -1.1928 1.00000 275 -1.1883 1.00000 276 -1.1701 1.00000 277 -1.1627 1.00000 278 -1.1564 1.00000 279 -1.1496 1.00000 280 -1.1446 1.00000 281 -1.1179 1.00000 282 -1.1143 1.00000 283 -1.0920 1.00000 284 -1.0805 1.00000 285 -1.0538 1.00000 286 -1.0401 1.00000 287 -1.0289 1.00000 288 -0.9884 1.00000 289 -0.9819 1.00000 290 -0.9542 1.00000 291 -0.9469 1.00000 292 -0.9051 1.00000 293 -0.8921 1.00000 294 -0.8882 1.00000 295 -0.8842 1.00000 296 -0.8714 1.00000 297 -0.8486 1.00000 298 -0.7372 1.00000 299 -0.7234 1.00000 300 -0.6906 1.00000 301 -0.6773 1.00000 302 -0.6657 1.00000 303 -0.6531 1.00000 304 -0.6292 1.00000 305 -0.6161 1.00000 306 -0.5896 1.00000 307 -0.5617 1.00000 308 -0.5497 1.00000 309 -0.5328 1.00000 310 -0.4928 1.00000 311 -0.4851 1.00000 312 -0.4722 1.00000 313 -0.4667 1.00000 314 -0.4327 1.00000 315 -0.4151 1.00000 316 -0.4113 1.00000 317 -0.3771 1.00000 318 -0.3654 1.00000 319 -0.3613 1.00000 320 -0.3322 1.00000 321 -0.3046 1.00000 322 -0.2975 1.00000 323 -0.2699 1.00000 324 -0.2610 1.00000 325 -0.2397 1.00000 326 -0.2377 1.00000 327 -0.2293 1.00000 328 -0.2212 1.00001 329 -0.2128 1.00003 330 -0.1883 1.00047 331 -0.1782 1.00121 332 -0.1755 1.00153 333 -0.1703 1.00236 334 -0.1581 1.00593 335 -0.1506 1.00967 336 -0.1266 1.02948 337 -0.0652 0.68994 338 -0.0436 0.33430 339 -0.0392 0.26684 340 -0.0358 0.21772 341 0.0130 -0.03388 342 0.0171 -0.03123 343 0.0217 -0.02729 344 0.0279 -0.02167 345 0.0290 -0.02064 346 0.0336 -0.01661 347 0.0604 -0.00292 348 0.0629 -0.00239 349 0.1880 -0.00000 350 0.2014 -0.00000 351 0.2203 -0.00000 352 0.2532 -0.00000 353 0.2589 -0.00000 354 0.2822 -0.00000 355 0.2899 -0.00000 356 0.2943 -0.00000 357 0.4391 -0.00000 358 0.4838 -0.00000 359 0.6017 -0.00000 360 0.6207 -0.00000 361 0.6239 -0.00000 362 0.7322 -0.00000 363 0.7595 -0.00000 364 0.8014 -0.00000 365 0.8204 -0.00000 366 0.8946 -0.00000 367 1.4249 0.00000 368 1.5585 0.00000 369 1.5614 0.00000 370 1.6322 0.00000 371 1.7279 0.00000 372 1.8339 0.00000 373 1.8734 0.00000 374 1.9299 0.00000 375 1.9303 0.00000 376 2.0329 0.00000 377 2.1080 0.00000 378 2.2533 0.00000 379 2.2635 0.00000 380 2.4351 0.00000 381 2.4443 0.00000 382 2.8948 0.00000 383 2.9152 0.00000 384 2.9426 0.00000 385 2.9754 0.00000 386 3.1151 0.00000 387 3.2191 0.00000 388 3.4760 0.00000 389 3.4779 0.00000 390 3.5047 0.00000 391 3.5238 0.00000 392 3.9125 0.00000 393 3.9471 0.00000 394 4.0774 0.00000 395 4.1031 0.00000 396 4.1755 0.00000 397 4.2530 0.00000 398 4.2644 0.00000 399 4.3905 0.00000 400 4.4166 0.00000 401 4.4775 0.00000 402 4.8163 0.00000 403 5.1563 0.00000 404 5.2031 0.00000 405 5.2042 0.00000 406 5.2211 0.00000 407 5.3209 0.00000 408 5.3975 0.00000 409 5.4361 0.00000 410 5.4867 0.00000 411 5.5792 0.00000 412 5.6169 0.00000 413 5.6603 0.00000 414 5.6824 0.00000 415 5.7669 0.00000 416 5.8116 0.00000 417 5.8638 0.00000 418 5.8956 0.00000 419 5.9505 0.00000 420 6.0529 0.00000 421 6.0849 0.00000 422 6.1119 0.00000 423 6.1408 0.00000 424 6.1467 0.00000 425 6.1589 0.00000 426 6.1953 0.00000 427 6.2516 0.00000 428 6.2621 0.00000 429 6.2771 0.00000 430 6.3507 0.00000 431 6.3972 0.00000 432 6.5650 0.00000 433 6.6013 0.00000 434 6.6915 0.00000 435 6.7516 0.00000 436 6.8341 0.00000 437 6.8577 0.00000 438 6.8823 0.00000 439 6.9180 0.00000 440 6.9419 0.00000 441 6.9510 0.00000 442 6.9760 0.00000 443 7.0220 0.00000 444 7.0408 0.00000 445 7.0868 0.00000 446 7.1330 0.00000 447 7.1815 0.00000 448 7.2556 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.0574 1.00000 2 -22.1575 1.00000 3 -21.7024 1.00000 4 -20.8313 1.00000 5 -10.9815 1.00000 6 -9.9041 1.00000 7 -9.4132 1.00000 8 -8.7610 1.00000 9 -8.7255 1.00000 10 -8.1261 1.00000 11 -8.1211 1.00000 12 -8.0630 1.00000 13 -7.7486 1.00000 14 -7.4136 1.00000 15 -7.2652 1.00000 16 -7.2324 1.00000 17 -7.2307 1.00000 18 -7.2106 1.00000 19 -7.1052 1.00000 20 -6.9453 1.00000 21 -6.9131 1.00000 22 -6.9018 1.00000 23 -6.8970 1.00000 24 -6.8914 1.00000 25 -6.7472 1.00000 26 -6.7147 1.00000 27 -6.6670 1.00000 28 -6.6540 1.00000 29 -6.5575 1.00000 30 -6.5557 1.00000 31 -6.5207 1.00000 32 -6.4902 1.00000 33 -6.4865 1.00000 34 -6.3913 1.00000 35 -6.3859 1.00000 36 -6.3573 1.00000 37 -6.2759 1.00000 38 -6.2716 1.00000 39 -6.2680 1.00000 40 -6.1670 1.00000 41 -6.1575 1.00000 42 -6.1542 1.00000 43 -6.1308 1.00000 44 -6.1286 1.00000 45 -6.0251 1.00000 46 -6.0198 1.00000 47 -6.0040 1.00000 48 -5.9667 1.00000 49 -5.9194 1.00000 50 -5.9143 1.00000 51 -5.8437 1.00000 52 -5.8404 1.00000 53 -5.8215 1.00000 54 -5.8176 1.00000 55 -5.7992 1.00000 56 -5.7958 1.00000 57 -5.7793 1.00000 58 -5.7713 1.00000 59 -5.7586 1.00000 60 -5.7535 1.00000 61 -5.7494 1.00000 62 -5.7453 1.00000 63 -5.7393 1.00000 64 -5.7361 1.00000 65 -5.6659 1.00000 66 -5.6583 1.00000 67 -5.5899 1.00000 68 -5.5852 1.00000 69 -5.5269 1.00000 70 -5.5031 1.00000 71 -5.4962 1.00000 72 -5.4179 1.00000 73 -5.4138 1.00000 74 -5.3987 1.00000 75 -5.3965 1.00000 76 -5.3308 1.00000 77 -5.3279 1.00000 78 -5.2189 1.00000 79 -5.2065 1.00000 80 -5.1704 1.00000 81 -5.1205 1.00000 82 -5.0892 1.00000 83 -5.0595 1.00000 84 -5.0125 1.00000 85 -5.0067 1.00000 86 -4.9784 1.00000 87 -4.9701 1.00000 88 -4.9081 1.00000 89 -4.8735 1.00000 90 -4.8713 1.00000 91 -4.8469 1.00000 92 -4.8362 1.00000 93 -4.8082 1.00000 94 -4.8022 1.00000 95 -4.7827 1.00000 96 -4.7571 1.00000 97 -4.7292 1.00000 98 -4.6865 1.00000 99 -4.6692 1.00000 100 -4.6290 1.00000 101 -4.6089 1.00000 102 -4.5822 1.00000 103 -4.5768 1.00000 104 -4.5666 1.00000 105 -4.5480 1.00000 106 -4.5394 1.00000 107 -4.5203 1.00000 108 -4.5037 1.00000 109 -4.4905 1.00000 110 -4.4290 1.00000 111 -4.4211 1.00000 112 -4.3948 1.00000 113 -4.3904 1.00000 114 -4.3614 1.00000 115 -4.3433 1.00000 116 -4.3064 1.00000 117 -4.3001 1.00000 118 -4.2619 1.00000 119 -4.1781 1.00000 120 -4.1711 1.00000 121 -4.1652 1.00000 122 -4.1283 1.00000 123 -4.1213 1.00000 124 -4.0554 1.00000 125 -4.0477 1.00000 126 -4.0192 1.00000 127 -3.9845 1.00000 128 -3.9720 1.00000 129 -3.9619 1.00000 130 -3.9572 1.00000 131 -3.9303 1.00000 132 -3.9200 1.00000 133 -3.8782 1.00000 134 -3.8652 1.00000 135 -3.8566 1.00000 136 -3.8526 1.00000 137 -3.8412 1.00000 138 -3.8087 1.00000 139 -3.7929 1.00000 140 -3.7847 1.00000 141 -3.7772 1.00000 142 -3.7568 1.00000 143 -3.7391 1.00000 144 -3.7356 1.00000 145 -3.7074 1.00000 146 -3.6862 1.00000 147 -3.6642 1.00000 148 -3.5928 1.00000 149 -3.5686 1.00000 150 -3.5619 1.00000 151 -3.5519 1.00000 152 -3.5457 1.00000 153 -3.5390 1.00000 154 -3.5225 1.00000 155 -3.5056 1.00000 156 -3.4699 1.00000 157 -3.4667 1.00000 158 -3.4501 1.00000 159 -3.4314 1.00000 160 -3.4282 1.00000 161 -3.4026 1.00000 162 -3.3855 1.00000 163 -3.3607 1.00000 164 -3.3541 1.00000 165 -3.3448 1.00000 166 -3.3410 1.00000 167 -3.3307 1.00000 168 -3.3201 1.00000 169 -3.3056 1.00000 170 -3.2877 1.00000 171 -3.2799 1.00000 172 -3.2347 1.00000 173 -3.2219 1.00000 174 -3.2186 1.00000 175 -3.2023 1.00000 176 -3.1912 1.00000 177 -3.1840 1.00000 178 -3.1739 1.00000 179 -3.1635 1.00000 180 -3.1503 1.00000 181 -3.1454 1.00000 182 -3.1294 1.00000 183 -3.0886 1.00000 184 -3.0729 1.00000 185 -3.0620 1.00000 186 -3.0400 1.00000 187 -3.0324 1.00000 188 -3.0241 1.00000 189 -3.0149 1.00000 190 -3.0022 1.00000 191 -2.9950 1.00000 192 -2.9878 1.00000 193 -2.9832 1.00000 194 -2.9723 1.00000 195 -2.9679 1.00000 196 -2.9581 1.00000 197 -2.9542 1.00000 198 -2.9414 1.00000 199 -2.8962 1.00000 200 -2.8811 1.00000 201 -2.8689 1.00000 202 -2.7922 1.00000 203 -2.7774 1.00000 204 -2.7611 1.00000 205 -2.7010 1.00000 206 -2.6976 1.00000 207 -2.6824 1.00000 208 -2.6724 1.00000 209 -2.6600 1.00000 210 -2.6296 1.00000 211 -2.5762 1.00000 212 -2.5730 1.00000 213 -2.5623 1.00000 214 -2.5452 1.00000 215 -2.5246 1.00000 216 -2.4065 1.00000 217 -2.4037 1.00000 218 -2.3950 1.00000 219 -2.3934 1.00000 220 -2.3656 1.00000 221 -2.3431 1.00000 222 -2.2416 1.00000 223 -2.2341 1.00000 224 -2.2263 1.00000 225 -2.2238 1.00000 226 -2.2193 1.00000 227 -2.2172 1.00000 228 -2.2128 1.00000 229 -2.2068 1.00000 230 -2.1964 1.00000 231 -2.1866 1.00000 232 -2.1627 1.00000 233 -2.1480 1.00000 234 -2.1207 1.00000 235 -2.1188 1.00000 236 -2.1038 1.00000 237 -2.0962 1.00000 238 -2.0280 1.00000 239 -2.0210 1.00000 240 -2.0085 1.00000 241 -1.9960 1.00000 242 -1.9649 1.00000 243 -1.9462 1.00000 244 -1.9301 1.00000 245 -1.8648 1.00000 246 -1.8413 1.00000 247 -1.8094 1.00000 248 -1.8057 1.00000 249 -1.7705 1.00000 250 -1.7570 1.00000 251 -1.7547 1.00000 252 -1.7402 1.00000 253 -1.6570 1.00000 254 -1.6545 1.00000 255 -1.6277 1.00000 256 -1.6237 1.00000 257 -1.5574 1.00000 258 -1.5554 1.00000 259 -1.4797 1.00000 260 -1.4574 1.00000 261 -1.4527 1.00000 262 -1.4312 1.00000 263 -1.4252 1.00000 264 -1.4093 1.00000 265 -1.3980 1.00000 266 -1.3658 1.00000 267 -1.3468 1.00000 268 -1.2791 1.00000 269 -1.2604 1.00000 270 -1.2502 1.00000 271 -1.2456 1.00000 272 -1.2353 1.00000 273 -1.2259 1.00000 274 -1.1890 1.00000 275 -1.1841 1.00000 276 -1.1647 1.00000 277 -1.1589 1.00000 278 -1.1537 1.00000 279 -1.1439 1.00000 280 -1.1397 1.00000 281 -1.1171 1.00000 282 -1.1136 1.00000 283 -1.0894 1.00000 284 -1.0821 1.00000 285 -1.0508 1.00000 286 -1.0419 1.00000 287 -1.0254 1.00000 288 -1.0054 1.00000 289 -0.9900 1.00000 290 -0.9535 1.00000 291 -0.9500 1.00000 292 -0.8991 1.00000 293 -0.8919 1.00000 294 -0.8868 1.00000 295 -0.8844 1.00000 296 -0.8621 1.00000 297 -0.8448 1.00000 298 -0.7314 1.00000 299 -0.7201 1.00000 300 -0.7105 1.00000 301 -0.6794 1.00000 302 -0.6693 1.00000 303 -0.6582 1.00000 304 -0.6186 1.00000 305 -0.6149 1.00000 306 -0.5962 1.00000 307 -0.5587 1.00000 308 -0.5485 1.00000 309 -0.5308 1.00000 310 -0.4921 1.00000 311 -0.4846 1.00000 312 -0.4793 1.00000 313 -0.4615 1.00000 314 -0.4317 1.00000 315 -0.4208 1.00000 316 -0.4187 1.00000 317 -0.3753 1.00000 318 -0.3657 1.00000 319 -0.3623 1.00000 320 -0.3330 1.00000 321 -0.3099 1.00000 322 -0.2944 1.00000 323 -0.2678 1.00000 324 -0.2576 1.00000 325 -0.2474 1.00000 326 -0.2408 1.00000 327 -0.2267 1.00001 328 -0.2215 1.00001 329 -0.2170 1.00002 330 -0.1863 1.00057 331 -0.1820 1.00085 332 -0.1741 1.00172 333 -0.1704 1.00234 334 -0.1668 1.00313 335 -0.1432 1.01479 336 -0.1354 1.02147 337 -0.0610 0.62269 338 -0.0464 0.37822 339 -0.0368 0.23170 340 -0.0313 0.16038 341 0.0175 -0.03089 342 0.0217 -0.02729 343 0.0272 -0.02232 344 0.0295 -0.02021 345 0.0324 -0.01767 346 0.0371 -0.01383 347 0.0614 -0.00268 348 0.0633 -0.00231 349 0.2043 -0.00000 350 0.2178 -0.00000 351 0.2222 -0.00000 352 0.2452 -0.00000 353 0.2500 -0.00000 354 0.2760 -0.00000 355 0.2846 -0.00000 356 0.2938 -0.00000 357 0.4434 -0.00000 358 0.4737 -0.00000 359 0.6087 -0.00000 360 0.6219 -0.00000 361 0.6234 -0.00000 362 0.7355 -0.00000 363 0.7552 -0.00000 364 0.8067 -0.00000 365 0.8102 -0.00000 366 0.8792 -0.00000 367 1.4257 0.00000 368 1.5599 0.00000 369 1.5672 0.00000 370 1.6153 0.00000 371 1.7382 0.00000 372 1.8419 0.00000 373 1.8728 0.00000 374 1.9281 0.00000 375 1.9320 0.00000 376 2.0414 0.00000 377 2.1016 0.00000 378 2.2501 0.00000 379 2.2599 0.00000 380 2.4342 0.00000 381 2.4431 0.00000 382 2.8984 0.00000 383 2.9248 0.00000 384 2.9443 0.00000 385 2.9631 0.00000 386 3.0991 0.00000 387 3.2403 0.00000 388 3.4755 0.00000 389 3.4791 0.00000 390 3.4919 0.00000 391 3.5361 0.00000 392 3.9234 0.00000 393 3.9651 0.00000 394 4.0362 0.00000 395 4.0951 0.00000 396 4.1856 0.00000 397 4.2439 0.00000 398 4.2624 0.00000 399 4.3941 0.00000 400 4.4138 0.00000 401 4.4697 0.00000 402 4.8330 0.00000 403 5.1317 0.00000 404 5.1899 0.00000 405 5.2094 0.00000 406 5.2228 0.00000 407 5.3231 0.00000 408 5.4120 0.00000 409 5.4815 0.00000 410 5.5119 0.00000 411 5.5467 0.00000 412 5.6070 0.00000 413 5.6545 0.00000 414 5.6835 0.00000 415 5.7571 0.00000 416 5.8400 0.00000 417 5.8895 0.00000 418 5.9173 0.00000 419 5.9530 0.00000 420 6.0203 0.00000 421 6.0827 0.00000 422 6.1127 0.00000 423 6.1378 0.00000 424 6.1437 0.00000 425 6.1556 0.00000 426 6.1711 0.00000 427 6.2193 0.00000 428 6.2530 0.00000 429 6.2687 0.00000 430 6.3356 0.00000 431 6.3744 0.00000 432 6.5434 0.00000 433 6.6258 0.00000 434 6.7318 0.00000 435 6.7767 0.00000 436 6.8114 0.00000 437 6.8417 0.00000 438 6.8749 0.00000 439 6.8938 0.00000 440 6.9216 0.00000 441 6.9481 0.00000 442 6.9947 0.00000 443 7.0440 0.00000 444 7.0733 0.00000 445 7.1032 0.00000 446 7.1397 0.00000 447 7.1648 0.00000 448 7.3081 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0574 1.00000 2 -22.1575 1.00000 3 -21.7024 1.00000 4 -20.8313 1.00000 5 -10.9816 1.00000 6 -9.9041 1.00000 7 -8.9568 1.00000 8 -8.9474 1.00000 9 -8.9429 1.00000 10 -8.7510 1.00000 11 -7.7816 1.00000 12 -7.6110 1.00000 13 -7.6070 1.00000 14 -7.5865 1.00000 15 -7.2671 1.00000 16 -7.2504 1.00000 17 -7.2489 1.00000 18 -7.2449 1.00000 19 -7.2102 1.00000 20 -6.8120 1.00000 21 -6.7819 1.00000 22 -6.7777 1.00000 23 -6.7715 1.00000 24 -6.7701 1.00000 25 -6.7666 1.00000 26 -6.6901 1.00000 27 -6.5180 1.00000 28 -6.4957 1.00000 29 -6.4904 1.00000 30 -6.4748 1.00000 31 -6.4724 1.00000 32 -6.4709 1.00000 33 -6.4167 1.00000 34 -6.4134 1.00000 35 -6.4117 1.00000 36 -6.4080 1.00000 37 -6.4056 1.00000 38 -6.4001 1.00000 39 -6.2812 1.00000 40 -6.2678 1.00000 41 -6.2646 1.00000 42 -6.2618 1.00000 43 -6.2577 1.00000 44 -6.2557 1.00000 45 -6.2148 1.00000 46 -6.2100 1.00000 47 -6.2046 1.00000 48 -5.9702 1.00000 49 -5.9681 1.00000 50 -5.9657 1.00000 51 -5.9618 1.00000 52 -5.9613 1.00000 53 -5.9596 1.00000 54 -5.8466 1.00000 55 -5.8398 1.00000 56 -5.8349 1.00000 57 -5.7906 1.00000 58 -5.7765 1.00000 59 -5.7722 1.00000 60 -5.7686 1.00000 61 -5.7663 1.00000 62 -5.7623 1.00000 63 -5.4934 1.00000 64 -5.4869 1.00000 65 -5.4816 1.00000 66 -5.4794 1.00000 67 -5.4721 1.00000 68 -5.4664 1.00000 69 -5.4647 1.00000 70 -5.4614 1.00000 71 -5.4510 1.00000 72 -5.4416 1.00000 73 -5.4281 1.00000 74 -5.4231 1.00000 75 -5.3381 1.00000 76 -5.3363 1.00000 77 -5.3271 1.00000 78 -5.3194 1.00000 79 -5.3163 1.00000 80 -5.3139 1.00000 81 -5.2388 1.00000 82 -5.2138 1.00000 83 -5.1986 1.00000 84 -5.1357 1.00000 85 -5.0462 1.00000 86 -4.9791 1.00000 87 -4.9653 1.00000 88 -4.9281 1.00000 89 -4.8636 1.00000 90 -4.8528 1.00000 91 -4.8493 1.00000 92 -4.8480 1.00000 93 -4.8434 1.00000 94 -4.8371 1.00000 95 -4.8270 1.00000 96 -4.8223 1.00000 97 -4.8170 1.00000 98 -4.8089 1.00000 99 -4.7061 1.00000 100 -4.7003 1.00000 101 -4.6990 1.00000 102 -4.6857 1.00000 103 -4.5882 1.00000 104 -4.5631 1.00000 105 -4.5142 1.00000 106 -4.5074 1.00000 107 -4.5017 1.00000 108 -4.4923 1.00000 109 -4.4887 1.00000 110 -4.4824 1.00000 111 -4.4594 1.00000 112 -4.3504 1.00000 113 -4.3495 1.00000 114 -4.3467 1.00000 115 -4.2349 1.00000 116 -4.2318 1.00000 117 -4.2147 1.00000 118 -4.1465 1.00000 119 -4.1332 1.00000 120 -4.1274 1.00000 121 -4.1224 1.00000 122 -4.1181 1.00000 123 -4.1150 1.00000 124 -4.1141 1.00000 125 -4.1100 1.00000 126 -4.1064 1.00000 127 -4.1024 1.00000 128 -4.0942 1.00000 129 -4.0807 1.00000 130 -4.0184 1.00000 131 -3.8979 1.00000 132 -3.8321 1.00000 133 -3.8238 1.00000 134 -3.8167 1.00000 135 -3.7985 1.00000 136 -3.7939 1.00000 137 -3.7921 1.00000 138 -3.7879 1.00000 139 -3.7571 1.00000 140 -3.7412 1.00000 141 -3.7292 1.00000 142 -3.6618 1.00000 143 -3.6553 1.00000 144 -3.6511 1.00000 145 -3.6449 1.00000 146 -3.6424 1.00000 147 -3.6371 1.00000 148 -3.6108 1.00000 149 -3.5572 1.00000 150 -3.5532 1.00000 151 -3.5474 1.00000 152 -3.5450 1.00000 153 -3.5434 1.00000 154 -3.5391 1.00000 155 -3.5296 1.00000 156 -3.5106 1.00000 157 -3.4949 1.00000 158 -3.4844 1.00000 159 -3.4783 1.00000 160 -3.4662 1.00000 161 -3.4555 1.00000 162 -3.4499 1.00000 163 -3.4202 1.00000 164 -3.4035 1.00000 165 -3.3973 1.00000 166 -3.3430 1.00000 167 -3.3405 1.00000 168 -3.3247 1.00000 169 -3.2943 1.00000 170 -3.2689 1.00000 171 -3.2628 1.00000 172 -3.2578 1.00000 173 -3.2533 1.00000 174 -3.2485 1.00000 175 -3.2465 1.00000 176 -3.2422 1.00000 177 -3.2391 1.00000 178 -3.2157 1.00000 179 -3.2098 1.00000 180 -3.2038 1.00000 181 -3.1812 1.00000 182 -3.1672 1.00000 183 -3.1636 1.00000 184 -3.1599 1.00000 185 -3.1171 1.00000 186 -3.1121 1.00000 187 -3.0991 1.00000 188 -3.0822 1.00000 189 -3.0784 1.00000 190 -3.0677 1.00000 191 -3.0195 1.00000 192 -3.0039 1.00000 193 -2.9512 1.00000 194 -2.9392 1.00000 195 -2.9338 1.00000 196 -2.9298 1.00000 197 -2.9249 1.00000 198 -2.9084 1.00000 199 -2.8230 1.00000 200 -2.8178 1.00000 201 -2.8152 1.00000 202 -2.8102 1.00000 203 -2.7899 1.00000 204 -2.7716 1.00000 205 -2.7481 1.00000 206 -2.7128 1.00000 207 -2.6809 1.00000 208 -2.6691 1.00000 209 -2.6376 1.00000 210 -2.6295 1.00000 211 -2.5423 1.00000 212 -2.5244 1.00000 213 -2.5113 1.00000 214 -2.2709 1.00000 215 -2.2626 1.00000 216 -2.2563 1.00000 217 -2.1896 1.00000 218 -2.1839 1.00000 219 -2.1787 1.00000 220 -2.1765 1.00000 221 -2.1732 1.00000 222 -2.1676 1.00000 223 -2.1449 1.00000 224 -2.1368 1.00000 225 -2.1322 1.00000 226 -2.0967 1.00000 227 -2.0815 1.00000 228 -2.0756 1.00000 229 -2.0637 1.00000 230 -2.0401 1.00000 231 -2.0337 1.00000 232 -2.0242 1.00000 233 -2.0216 1.00000 234 -2.0162 1.00000 235 -2.0097 1.00000 236 -1.9920 1.00000 237 -1.9841 1.00000 238 -1.9805 1.00000 239 -1.9190 1.00000 240 -1.9072 1.00000 241 -1.9002 1.00000 242 -1.8916 1.00000 243 -1.8807 1.00000 244 -1.8771 1.00000 245 -1.8678 1.00000 246 -1.8446 1.00000 247 -1.7868 1.00000 248 -1.7633 1.00000 249 -1.7587 1.00000 250 -1.7552 1.00000 251 -1.7470 1.00000 252 -1.7358 1.00000 253 -1.7326 1.00000 254 -1.7174 1.00000 255 -1.7114 1.00000 256 -1.6981 1.00000 257 -1.6852 1.00000 258 -1.6611 1.00000 259 -1.6560 1.00000 260 -1.6466 1.00000 261 -1.6140 1.00000 262 -1.4315 1.00000 263 -1.4127 1.00000 264 -1.3678 1.00000 265 -1.3145 1.00000 266 -1.3079 1.00000 267 -1.2983 1.00000 268 -1.2606 1.00000 269 -1.2529 1.00000 270 -1.2475 1.00000 271 -1.2440 1.00000 272 -1.2309 1.00000 273 -1.2205 1.00000 274 -1.1514 1.00000 275 -1.1420 1.00000 276 -1.1205 1.00000 277 -1.0433 1.00000 278 -1.0385 1.00000 279 -1.0363 1.00000 280 -1.0336 1.00000 281 -1.0295 1.00000 282 -1.0277 1.00000 283 -1.0141 1.00000 284 -1.0003 1.00000 285 -0.9799 1.00000 286 -0.9227 1.00000 287 -0.9034 1.00000 288 -0.8886 1.00000 289 -0.8808 1.00000 290 -0.8769 1.00000 291 -0.8731 1.00000 292 -0.8683 1.00000 293 -0.8633 1.00000 294 -0.8616 1.00000 295 -0.8573 1.00000 296 -0.8442 1.00000 297 -0.8335 1.00000 298 -0.8303 1.00000 299 -0.8193 1.00000 300 -0.8171 1.00000 301 -0.7740 1.00000 302 -0.7439 1.00000 303 -0.6974 1.00000 304 -0.6587 1.00000 305 -0.5858 1.00000 306 -0.5767 1.00000 307 -0.5762 1.00000 308 -0.5638 1.00000 309 -0.5588 1.00000 310 -0.5388 1.00000 311 -0.4667 1.00000 312 -0.4608 1.00000 313 -0.4590 1.00000 314 -0.3920 1.00000 315 -0.3883 1.00000 316 -0.3842 1.00000 317 -0.3805 1.00000 318 -0.3666 1.00000 319 -0.3638 1.00000 320 -0.3533 1.00000 321 -0.3501 1.00000 322 -0.3295 1.00000 323 -0.2924 1.00000 324 -0.2876 1.00000 325 -0.2857 1.00000 326 -0.2786 1.00000 327 -0.2759 1.00000 328 -0.2622 1.00000 329 -0.2455 1.00000 330 -0.2374 1.00000 331 -0.2334 1.00000 332 -0.2243 1.00001 333 -0.2239 1.00001 334 -0.2199 1.00001 335 -0.2177 1.00002 336 -0.2168 1.00002 337 -0.2078 1.00006 338 -0.2044 1.00009 339 -0.1919 1.00033 340 -0.1831 1.00077 341 -0.1725 1.00197 342 -0.1635 1.00403 343 -0.1004 1.01694 344 0.0579 -0.00354 345 0.0614 -0.00268 346 0.0652 -0.00197 347 0.0677 -0.00159 348 0.0726 -0.00104 349 0.0884 -0.00022 350 0.1112 -0.00002 351 0.1168 -0.00001 352 0.1224 -0.00000 353 0.3911 -0.00000 354 0.3929 -0.00000 355 0.4080 -0.00000 356 0.4110 -0.00000 357 0.4137 -0.00000 358 0.4166 -0.00000 359 0.4427 -0.00000 360 0.6234 -0.00000 361 0.6264 -0.00000 362 0.6350 -0.00000 363 0.6417 -0.00000 364 0.6431 -0.00000 365 0.6454 -0.00000 366 0.7411 -0.00000 367 0.7812 -0.00000 368 0.8054 -0.00000 369 1.1470 -0.00000 370 1.1678 -0.00000 371 1.2733 -0.00000 372 1.6481 0.00000 373 1.6731 0.00000 374 1.6776 0.00000 375 1.6840 0.00000 376 1.7429 0.00000 377 1.7960 0.00000 378 2.6509 0.00000 379 2.7027 0.00000 380 2.7504 0.00000 381 2.8278 0.00000 382 2.8746 0.00000 383 2.9509 0.00000 384 3.2458 0.00000 385 3.2491 0.00000 386 3.2563 0.00000 387 3.7156 0.00000 388 3.7261 0.00000 389 3.7325 0.00000 390 3.8894 0.00000 391 3.9392 0.00000 392 3.9582 0.00000 393 3.9668 0.00000 394 3.9949 0.00000 395 4.0616 0.00000 396 4.1816 0.00000 397 4.1939 0.00000 398 4.2133 0.00000 399 4.4599 0.00000 400 4.5935 0.00000 401 4.5981 0.00000 402 4.6144 0.00000 403 4.8465 0.00000 404 4.8874 0.00000 405 4.9010 0.00000 406 4.9095 0.00000 407 4.9850 0.00000 408 5.2213 0.00000 409 5.2843 0.00000 410 5.3710 0.00000 411 5.4705 0.00000 412 5.5432 0.00000 413 5.6539 0.00000 414 5.6881 0.00000 415 5.7351 0.00000 416 5.9159 0.00000 417 5.9571 0.00000 418 6.0134 0.00000 419 6.0386 0.00000 420 6.0485 0.00000 421 6.0734 0.00000 422 6.1195 0.00000 423 6.1546 0.00000 424 6.1725 0.00000 425 6.2139 0.00000 426 6.2595 0.00000 427 6.3790 0.00000 428 6.4063 0.00000 429 6.5065 0.00000 430 6.5486 0.00000 431 6.5800 0.00000 432 6.5909 0.00000 433 6.6093 0.00000 434 6.6479 0.00000 435 6.6909 0.00000 436 6.7643 0.00000 437 6.7855 0.00000 438 6.8046 0.00000 439 6.9737 0.00000 440 7.0309 0.00000 441 7.0845 0.00000 442 7.1168 0.00000 443 7.1445 0.00000 444 7.1744 0.00000 445 7.2320 0.00000 446 7.2978 0.00000 447 7.4006 0.00000 448 7.4845 0.00000 Fermi energy: -0.0536587708 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0579 1.00000 2 -22.1578 1.00000 3 -21.7027 1.00000 4 -20.8314 1.00000 5 -10.9825 1.00000 6 -9.9044 1.00000 7 -9.6565 1.00000 8 -8.7531 1.00000 9 -8.3015 1.00000 10 -7.8487 1.00000 11 -7.8221 1.00000 12 -7.8168 1.00000 13 -7.8141 1.00000 14 -7.8110 1.00000 15 -7.8090 1.00000 16 -7.7260 1.00000 17 -7.2642 1.00000 18 -7.2152 1.00000 19 -7.1846 1.00000 20 -7.1319 1.00000 21 -6.8999 1.00000 22 -6.8889 1.00000 23 -6.8841 1.00000 24 -6.7896 1.00000 25 -6.7459 1.00000 26 -6.7430 1.00000 27 -6.7409 1.00000 28 -6.7363 1.00000 29 -6.7312 1.00000 30 -6.7258 1.00000 31 -6.7215 1.00000 32 -6.7211 1.00000 33 -6.6370 1.00000 34 -6.2812 1.00000 35 -6.2798 1.00000 36 -6.2771 1.00000 37 -5.9958 1.00000 38 -5.9885 1.00000 39 -5.9818 1.00000 40 -5.9810 1.00000 41 -5.9786 1.00000 42 -5.9764 1.00000 43 -5.9742 1.00000 44 -5.9725 1.00000 45 -5.9703 1.00000 46 -5.9684 1.00000 47 -5.9672 1.00000 48 -5.9640 1.00000 49 -5.9628 1.00000 50 -5.9614 1.00000 51 -5.9612 1.00000 52 -5.8841 1.00000 53 -5.8779 1.00000 54 -5.8730 1.00000 55 -5.8219 1.00000 56 -5.8154 1.00000 57 -5.8106 1.00000 58 -5.8093 1.00000 59 -5.8090 1.00000 60 -5.8050 1.00000 61 -5.6459 1.00000 62 -5.6383 1.00000 63 -5.6203 1.00000 64 -5.6186 1.00000 65 -5.6153 1.00000 66 -5.6123 1.00000 67 -5.4980 1.00000 68 -5.4955 1.00000 69 -5.4921 1.00000 70 -5.4900 1.00000 71 -5.4867 1.00000 72 -5.4842 1.00000 73 -5.2150 1.00000 74 -5.1793 1.00000 75 -5.1465 1.00000 76 -5.1422 1.00000 77 -5.1409 1.00000 78 -5.1387 1.00000 79 -5.1229 1.00000 80 -5.0930 1.00000 81 -5.0517 1.00000 82 -5.0475 1.00000 83 -5.0117 1.00000 84 -4.9821 1.00000 85 -4.9817 1.00000 86 -4.9773 1.00000 87 -4.9730 1.00000 88 -4.9493 1.00000 89 -4.9437 1.00000 90 -4.9397 1.00000 91 -4.9379 1.00000 92 -4.9366 1.00000 93 -4.9355 1.00000 94 -4.9212 1.00000 95 -4.8017 1.00000 96 -4.5902 1.00000 97 -4.5419 1.00000 98 -4.5333 1.00000 99 -4.5262 1.00000 100 -4.5238 1.00000 101 -4.5191 1.00000 102 -4.5078 1.00000 103 -4.4805 1.00000 104 -4.4800 1.00000 105 -4.4751 1.00000 106 -4.4747 1.00000 107 -4.4702 1.00000 108 -4.4677 1.00000 109 -4.4663 1.00000 110 -4.4619 1.00000 111 -4.4606 1.00000 112 -4.4588 1.00000 113 -4.4525 1.00000 114 -4.4089 1.00000 115 -4.3375 1.00000 116 -4.3363 1.00000 117 -4.3339 1.00000 118 -4.3305 1.00000 119 -4.3246 1.00000 120 -4.3124 1.00000 121 -4.1063 1.00000 122 -4.0591 1.00000 123 -4.0487 1.00000 124 -4.0441 1.00000 125 -4.0373 1.00000 126 -4.0362 1.00000 127 -4.0327 1.00000 128 -4.0279 1.00000 129 -4.0195 1.00000 130 -4.0058 1.00000 131 -3.9600 1.00000 132 -3.9571 1.00000 133 -3.9526 1.00000 134 -3.9130 1.00000 135 -3.8936 1.00000 136 -3.8897 1.00000 137 -3.8843 1.00000 138 -3.8831 1.00000 139 -3.8776 1.00000 140 -3.8764 1.00000 141 -3.7698 1.00000 142 -3.7466 1.00000 143 -3.7430 1.00000 144 -3.7373 1.00000 145 -3.7324 1.00000 146 -3.7241 1.00000 147 -3.7218 1.00000 148 -3.7196 1.00000 149 -3.7175 1.00000 150 -3.6092 1.00000 151 -3.6078 1.00000 152 -3.5923 1.00000 153 -3.5127 1.00000 154 -3.5098 1.00000 155 -3.5066 1.00000 156 -3.5014 1.00000 157 -3.4941 1.00000 158 -3.4862 1.00000 159 -3.4167 1.00000 160 -3.4122 1.00000 161 -3.4087 1.00000 162 -3.2600 1.00000 163 -3.2577 1.00000 164 -3.2535 1.00000 165 -3.2530 1.00000 166 -3.2505 1.00000 167 -3.2382 1.00000 168 -3.1601 1.00000 169 -3.1567 1.00000 170 -3.1525 1.00000 171 -3.1482 1.00000 172 -3.1436 1.00000 173 -3.1369 1.00000 174 -3.1243 1.00000 175 -3.1165 1.00000 176 -3.0966 1.00000 177 -3.0852 1.00000 178 -3.0754 1.00000 179 -3.0647 1.00000 180 -3.0590 1.00000 181 -3.0577 1.00000 182 -3.0571 1.00000 183 -3.0547 1.00000 184 -3.0512 1.00000 185 -3.0482 1.00000 186 -3.0466 1.00000 187 -3.0458 1.00000 188 -3.0441 1.00000 189 -3.0412 1.00000 190 -3.0371 1.00000 191 -3.0349 1.00000 192 -3.0323 1.00000 193 -3.0288 1.00000 194 -3.0247 1.00000 195 -3.0079 1.00000 196 -2.9697 1.00000 197 -2.9288 1.00000 198 -2.9200 1.00000 199 -2.9150 1.00000 200 -2.9110 1.00000 201 -2.9082 1.00000 202 -2.8970 1.00000 203 -2.8748 1.00000 204 -2.8651 1.00000 205 -2.8484 1.00000 206 -2.8411 1.00000 207 -2.8377 1.00000 208 -2.8040 1.00000 209 -2.7766 1.00000 210 -2.7616 1.00000 211 -2.7587 1.00000 212 -2.7491 1.00000 213 -2.7403 1.00000 214 -2.7307 1.00000 215 -2.7272 1.00000 216 -2.7172 1.00000 217 -2.6107 1.00000 218 -2.4685 1.00000 219 -2.3549 1.00000 220 -2.3491 1.00000 221 -2.3487 1.00000 222 -2.3424 1.00000 223 -2.3392 1.00000 224 -2.3346 1.00000 225 -2.2888 1.00000 226 -2.2854 1.00000 227 -2.2815 1.00000 228 -2.2802 1.00000 229 -2.2731 1.00000 230 -2.2709 1.00000 231 -2.2286 1.00000 232 -2.2232 1.00000 233 -2.2213 1.00000 234 -2.1628 1.00000 235 -2.1469 1.00000 236 -2.1426 1.00000 237 -2.0841 1.00000 238 -2.0814 1.00000 239 -2.0770 1.00000 240 -2.0703 1.00000 241 -2.0666 1.00000 242 -2.0599 1.00000 243 -1.9972 1.00000 244 -1.9889 1.00000 245 -1.9871 1.00000 246 -1.9843 1.00000 247 -1.9311 1.00000 248 -1.8727 1.00000 249 -1.7138 1.00000 250 -1.7064 1.00000 251 -1.6955 1.00000 252 -1.6820 1.00000 253 -1.6780 1.00000 254 -1.6744 1.00000 255 -1.6387 1.00000 256 -1.6283 1.00000 257 -1.6225 1.00000 258 -1.6090 1.00000 259 -1.6038 1.00000 260 -1.6014 1.00000 261 -1.5974 1.00000 262 -1.5906 1.00000 263 -1.5726 1.00000 264 -1.5685 1.00000 265 -1.5664 1.00000 266 -1.5648 1.00000 267 -1.5592 1.00000 268 -1.5473 1.00000 269 -1.4092 1.00000 270 -1.4008 1.00000 271 -1.3967 1.00000 272 -1.3843 1.00000 273 -1.3780 1.00000 274 -1.3752 1.00000 275 -1.3478 1.00000 276 -1.3344 1.00000 277 -1.3296 1.00000 278 -1.3233 1.00000 279 -1.3129 1.00000 280 -1.2870 1.00000 281 -1.2770 1.00000 282 -1.2729 1.00000 283 -1.2690 1.00000 284 -1.2664 1.00000 285 -1.2449 1.00000 286 -1.2399 1.00000 287 -1.1651 1.00000 288 -1.1338 1.00000 289 -1.1199 1.00000 290 -1.1145 1.00000 291 -1.1106 1.00000 292 -1.1076 1.00000 293 -1.1033 1.00000 294 -1.0911 1.00000 295 -1.0032 1.00000 296 -0.9984 1.00000 297 -0.9969 1.00000 298 -0.8235 1.00000 299 -0.8202 1.00000 300 -0.7678 1.00000 301 -0.6060 1.00000 302 -0.6001 1.00000 303 -0.5912 1.00000 304 -0.5856 1.00000 305 -0.5839 1.00000 306 -0.5831 1.00000 307 -0.5285 1.00000 308 -0.5257 1.00000 309 -0.4709 1.00000 310 -0.4069 1.00000 311 -0.3906 1.00000 312 -0.3877 1.00000 313 -0.3841 1.00000 314 -0.3507 1.00000 315 -0.3363 1.00000 316 -0.2737 1.00000 317 -0.2543 1.00000 318 -0.2328 1.00000 319 -0.1861 1.00058 320 -0.1850 1.00065 321 -0.1825 1.00081 322 -0.0784 0.86717 323 -0.0716 0.78262 324 -0.0216 0.06221 325 -0.0205 0.05330 326 -0.0190 0.04284 327 -0.0180 0.03554 328 -0.0163 0.02470 329 -0.0124 0.00371 330 -0.0093 -0.00918 331 -0.0076 -0.01499 332 -0.0037 -0.02504 333 -0.0004 -0.03068 334 0.0035 -0.03434 335 0.0146 -0.03297 336 0.0461 -0.00810 337 0.0474 -0.00745 338 0.0493 -0.00656 339 0.1786 -0.00000 340 0.1983 -0.00000 341 0.2087 -0.00000 342 0.2130 -0.00000 343 0.2246 -0.00000 344 0.2272 -0.00000 345 0.2280 -0.00000 346 0.2402 -0.00000 347 0.2442 -0.00000 348 0.2458 -0.00000 349 0.2493 -0.00000 350 0.2507 -0.00000 351 0.2528 -0.00000 352 0.2942 -0.00000 353 0.3564 -0.00000 354 0.4505 -0.00000 355 0.5224 -0.00000 356 0.5256 -0.00000 357 0.5325 -0.00000 358 0.5576 -0.00000 359 0.5582 -0.00000 360 0.5597 -0.00000 361 0.6315 -0.00000 362 0.8878 -0.00000 363 0.8921 -0.00000 364 0.9344 -0.00000 365 2.0100 0.00000 366 2.0120 0.00000 367 2.0136 0.00000 368 2.0148 0.00000 369 2.0166 0.00000 370 2.0178 0.00000 371 2.2513 0.00000 372 2.2885 0.00000 373 2.3000 0.00000 374 2.3238 0.00000 375 2.3355 0.00000 376 2.3414 0.00000 377 2.3503 0.00000 378 2.3644 0.00000 379 2.4723 0.00000 380 2.5333 0.00000 381 2.5442 0.00000 382 2.5495 0.00000 383 2.5523 0.00000 384 2.5796 0.00000 385 2.6020 0.00000 386 2.6786 0.00000 387 2.6909 0.00000 388 2.6959 0.00000 389 3.0218 0.00000 390 3.0276 0.00000 391 3.0388 0.00000 392 3.6166 0.00000 393 3.6382 0.00000 394 3.6525 0.00000 395 3.6653 0.00000 396 3.7084 0.00000 397 3.7459 0.00000 398 4.2510 0.00000 399 4.4586 0.00000 400 4.4811 0.00000 401 4.5851 0.00000 402 4.6070 0.00000 403 4.6257 0.00000 404 4.7439 0.00000 405 4.7768 0.00000 406 5.1859 0.00000 407 5.3674 0.00000 408 5.4059 0.00000 409 5.4992 0.00000 410 5.5044 0.00000 411 5.5228 0.00000 412 5.5391 0.00000 413 5.5828 0.00000 414 5.6110 0.00000 415 5.8278 0.00000 416 5.8638 0.00000 417 5.9298 0.00000 418 5.9790 0.00000 419 6.0103 0.00000 420 6.0129 0.00000 421 6.0579 0.00000 422 6.0848 0.00000 423 6.1594 0.00000 424 6.2148 0.00000 425 6.3020 0.00000 426 6.3588 0.00000 427 6.4603 0.00000 428 6.4988 0.00000 429 6.5311 0.00000 430 6.5937 0.00000 431 6.6380 0.00000 432 6.6446 0.00000 433 6.7662 0.00000 434 6.8085 0.00000 435 6.9167 0.00000 436 6.9298 0.00000 437 7.0310 0.00000 438 7.1347 0.00000 439 7.2358 0.00000 440 7.3039 0.00000 441 7.3355 0.00000 442 7.3924 0.00000 443 7.5294 0.00000 444 7.5624 0.00000 445 7.5890 0.00000 446 8.4798 0.00000 447 8.8922 0.00000 448 9.0313 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0578 1.00000 2 -22.1577 1.00000 3 -21.7027 1.00000 4 -20.8313 1.00000 5 -10.9825 1.00000 6 -9.9040 1.00000 7 -9.4131 1.00000 8 -8.7562 1.00000 9 -8.7303 1.00000 10 -8.1269 1.00000 11 -8.1206 1.00000 12 -8.0633 1.00000 13 -7.7488 1.00000 14 -7.4162 1.00000 15 -7.2655 1.00000 16 -7.2321 1.00000 17 -7.2316 1.00000 18 -7.2116 1.00000 19 -7.1028 1.00000 20 -6.9479 1.00000 21 -6.9054 1.00000 22 -6.8999 1.00000 23 -6.8942 1.00000 24 -6.8871 1.00000 25 -6.7503 1.00000 26 -6.7169 1.00000 27 -6.6774 1.00000 28 -6.6521 1.00000 29 -6.5575 1.00000 30 -6.5564 1.00000 31 -6.5194 1.00000 32 -6.4922 1.00000 33 -6.4862 1.00000 34 -6.3903 1.00000 35 -6.3825 1.00000 36 -6.3568 1.00000 37 -6.2786 1.00000 38 -6.2713 1.00000 39 -6.2666 1.00000 40 -6.1661 1.00000 41 -6.1560 1.00000 42 -6.1552 1.00000 43 -6.1308 1.00000 44 -6.1279 1.00000 45 -6.0209 1.00000 46 -6.0191 1.00000 47 -6.0062 1.00000 48 -5.9688 1.00000 49 -5.9217 1.00000 50 -5.9138 1.00000 51 -5.8454 1.00000 52 -5.8438 1.00000 53 -5.8220 1.00000 54 -5.8160 1.00000 55 -5.7976 1.00000 56 -5.7956 1.00000 57 -5.7805 1.00000 58 -5.7718 1.00000 59 -5.7580 1.00000 60 -5.7540 1.00000 61 -5.7520 1.00000 62 -5.7456 1.00000 63 -5.7381 1.00000 64 -5.7372 1.00000 65 -5.6650 1.00000 66 -5.6582 1.00000 67 -5.5891 1.00000 68 -5.5818 1.00000 69 -5.5278 1.00000 70 -5.5026 1.00000 71 -5.4914 1.00000 72 -5.4247 1.00000 73 -5.4116 1.00000 74 -5.3976 1.00000 75 -5.3971 1.00000 76 -5.3289 1.00000 77 -5.3260 1.00000 78 -5.2219 1.00000 79 -5.2084 1.00000 80 -5.1639 1.00000 81 -5.1107 1.00000 82 -5.0806 1.00000 83 -5.0580 1.00000 84 -5.0242 1.00000 85 -5.0112 1.00000 86 -4.9812 1.00000 87 -4.9660 1.00000 88 -4.9088 1.00000 89 -4.8772 1.00000 90 -4.8656 1.00000 91 -4.8517 1.00000 92 -4.8391 1.00000 93 -4.8070 1.00000 94 -4.8002 1.00000 95 -4.7857 1.00000 96 -4.7555 1.00000 97 -4.7286 1.00000 98 -4.6859 1.00000 99 -4.6694 1.00000 100 -4.6289 1.00000 101 -4.6066 1.00000 102 -4.5858 1.00000 103 -4.5787 1.00000 104 -4.5684 1.00000 105 -4.5490 1.00000 106 -4.5409 1.00000 107 -4.5185 1.00000 108 -4.5020 1.00000 109 -4.4891 1.00000 110 -4.4325 1.00000 111 -4.4186 1.00000 112 -4.3935 1.00000 113 -4.3820 1.00000 114 -4.3604 1.00000 115 -4.3474 1.00000 116 -4.3050 1.00000 117 -4.3015 1.00000 118 -4.2640 1.00000 119 -4.1801 1.00000 120 -4.1692 1.00000 121 -4.1562 1.00000 122 -4.1259 1.00000 123 -4.1231 1.00000 124 -4.0594 1.00000 125 -4.0498 1.00000 126 -4.0213 1.00000 127 -3.9839 1.00000 128 -3.9690 1.00000 129 -3.9658 1.00000 130 -3.9628 1.00000 131 -3.9439 1.00000 132 -3.9229 1.00000 133 -3.8742 1.00000 134 -3.8603 1.00000 135 -3.8560 1.00000 136 -3.8504 1.00000 137 -3.8451 1.00000 138 -3.8082 1.00000 139 -3.7963 1.00000 140 -3.7830 1.00000 141 -3.7678 1.00000 142 -3.7567 1.00000 143 -3.7385 1.00000 144 -3.7301 1.00000 145 -3.7046 1.00000 146 -3.6905 1.00000 147 -3.6647 1.00000 148 -3.5924 1.00000 149 -3.5738 1.00000 150 -3.5662 1.00000 151 -3.5487 1.00000 152 -3.5465 1.00000 153 -3.5371 1.00000 154 -3.5281 1.00000 155 -3.5173 1.00000 156 -3.4787 1.00000 157 -3.4674 1.00000 158 -3.4544 1.00000 159 -3.4299 1.00000 160 -3.4267 1.00000 161 -3.3982 1.00000 162 -3.3874 1.00000 163 -3.3551 1.00000 164 -3.3481 1.00000 165 -3.3438 1.00000 166 -3.3353 1.00000 167 -3.3289 1.00000 168 -3.3203 1.00000 169 -3.2950 1.00000 170 -3.2846 1.00000 171 -3.2772 1.00000 172 -3.2345 1.00000 173 -3.2280 1.00000 174 -3.2224 1.00000 175 -3.2080 1.00000 176 -3.1884 1.00000 177 -3.1789 1.00000 178 -3.1705 1.00000 179 -3.1573 1.00000 180 -3.1496 1.00000 181 -3.1432 1.00000 182 -3.1209 1.00000 183 -3.0963 1.00000 184 -3.0649 1.00000 185 -3.0569 1.00000 186 -3.0497 1.00000 187 -3.0257 1.00000 188 -3.0219 1.00000 189 -3.0161 1.00000 190 -3.0056 1.00000 191 -2.9977 1.00000 192 -2.9911 1.00000 193 -2.9871 1.00000 194 -2.9778 1.00000 195 -2.9740 1.00000 196 -2.9587 1.00000 197 -2.9517 1.00000 198 -2.9483 1.00000 199 -2.8952 1.00000 200 -2.8817 1.00000 201 -2.8556 1.00000 202 -2.7980 1.00000 203 -2.7818 1.00000 204 -2.7367 1.00000 205 -2.7075 1.00000 206 -2.6922 1.00000 207 -2.6872 1.00000 208 -2.6706 1.00000 209 -2.6584 1.00000 210 -2.5974 1.00000 211 -2.5735 1.00000 212 -2.5679 1.00000 213 -2.5645 1.00000 214 -2.5549 1.00000 215 -2.5345 1.00000 216 -2.4107 1.00000 217 -2.3999 1.00000 218 -2.3956 1.00000 219 -2.3894 1.00000 220 -2.3586 1.00000 221 -2.3390 1.00000 222 -2.2406 1.00000 223 -2.2355 1.00000 224 -2.2279 1.00000 225 -2.2265 1.00000 226 -2.2168 1.00000 227 -2.2147 1.00000 228 -2.2118 1.00000 229 -2.2057 1.00000 230 -2.1905 1.00000 231 -2.1869 1.00000 232 -2.1670 1.00000 233 -2.1529 1.00000 234 -2.1296 1.00000 235 -2.1178 1.00000 236 -2.1053 1.00000 237 -2.1011 1.00000 238 -2.0262 1.00000 239 -2.0209 1.00000 240 -2.0090 1.00000 241 -2.0013 1.00000 242 -1.9680 1.00000 243 -1.9544 1.00000 244 -1.9199 1.00000 245 -1.8868 1.00000 246 -1.8416 1.00000 247 -1.8181 1.00000 248 -1.7918 1.00000 249 -1.7741 1.00000 250 -1.7687 1.00000 251 -1.7454 1.00000 252 -1.7313 1.00000 253 -1.6639 1.00000 254 -1.6389 1.00000 255 -1.6345 1.00000 256 -1.6072 1.00000 257 -1.5634 1.00000 258 -1.5548 1.00000 259 -1.4739 1.00000 260 -1.4536 1.00000 261 -1.4482 1.00000 262 -1.4340 1.00000 263 -1.4185 1.00000 264 -1.4144 1.00000 265 -1.4031 1.00000 266 -1.3633 1.00000 267 -1.3569 1.00000 268 -1.2832 1.00000 269 -1.2679 1.00000 270 -1.2484 1.00000 271 -1.2440 1.00000 272 -1.2336 1.00000 273 -1.2248 1.00000 274 -1.1935 1.00000 275 -1.1736 1.00000 276 -1.1673 1.00000 277 -1.1591 1.00000 278 -1.1535 1.00000 279 -1.1477 1.00000 280 -1.1409 1.00000 281 -1.1170 1.00000 282 -1.1138 1.00000 283 -1.0847 1.00000 284 -1.0713 1.00000 285 -1.0574 1.00000 286 -1.0322 1.00000 287 -1.0251 1.00000 288 -0.9985 1.00000 289 -0.9888 1.00000 290 -0.9573 1.00000 291 -0.9454 1.00000 292 -0.9045 1.00000 293 -0.8904 1.00000 294 -0.8886 1.00000 295 -0.8857 1.00000 296 -0.8741 1.00000 297 -0.8334 1.00000 298 -0.7339 1.00000 299 -0.7232 1.00000 300 -0.6869 1.00000 301 -0.6764 1.00000 302 -0.6639 1.00000 303 -0.6605 1.00000 304 -0.6369 1.00000 305 -0.6155 1.00000 306 -0.5965 1.00000 307 -0.5591 1.00000 308 -0.5490 1.00000 309 -0.5307 1.00000 310 -0.5024 1.00000 311 -0.4855 1.00000 312 -0.4783 1.00000 313 -0.4643 1.00000 314 -0.4323 1.00000 315 -0.4196 1.00000 316 -0.4143 1.00000 317 -0.3733 1.00000 318 -0.3692 1.00000 319 -0.3602 1.00000 320 -0.3328 1.00000 321 -0.3085 1.00000 322 -0.2938 1.00000 323 -0.2655 1.00000 324 -0.2561 1.00000 325 -0.2432 1.00000 326 -0.2381 1.00000 327 -0.2303 1.00000 328 -0.2228 1.00001 329 -0.2173 1.00002 330 -0.1860 1.00059 331 -0.1803 1.00100 332 -0.1766 1.00139 333 -0.1693 1.00257 334 -0.1618 1.00455 335 -0.1522 1.00880 336 -0.1366 1.02035 337 -0.0666 0.71061 338 -0.0435 0.33203 339 -0.0404 0.28474 340 -0.0355 0.21335 341 0.0128 -0.03402 342 0.0196 -0.02913 343 0.0247 -0.02460 344 0.0268 -0.02261 345 0.0313 -0.01858 346 0.0373 -0.01371 347 0.0607 -0.00284 348 0.0629 -0.00239 349 0.1785 -0.00000 350 0.2190 -0.00000 351 0.2280 -0.00000 352 0.2516 -0.00000 353 0.2574 -0.00000 354 0.2804 -0.00000 355 0.2866 -0.00000 356 0.2935 -0.00000 357 0.4321 -0.00000 358 0.4894 -0.00000 359 0.6025 -0.00000 360 0.6205 -0.00000 361 0.6252 -0.00000 362 0.7169 -0.00000 363 0.7658 -0.00000 364 0.7981 -0.00000 365 0.8155 -0.00000 366 0.8961 -0.00000 367 1.4258 0.00000 368 1.5591 0.00000 369 1.5667 0.00000 370 1.6345 0.00000 371 1.7269 0.00000 372 1.8215 0.00000 373 1.8830 0.00000 374 1.9302 0.00000 375 1.9337 0.00000 376 2.0189 0.00000 377 2.1053 0.00000 378 2.2584 0.00000 379 2.2658 0.00000 380 2.4416 0.00000 381 2.4482 0.00000 382 2.8875 0.00000 383 2.9225 0.00000 384 2.9444 0.00000 385 2.9793 0.00000 386 3.1231 0.00000 387 3.2167 0.00000 388 3.4764 0.00000 389 3.4781 0.00000 390 3.5160 0.00000 391 3.5297 0.00000 392 3.9016 0.00000 393 3.9649 0.00000 394 4.0356 0.00000 395 4.1166 0.00000 396 4.1747 0.00000 397 4.2548 0.00000 398 4.2681 0.00000 399 4.3948 0.00000 400 4.4175 0.00000 401 4.5132 0.00000 402 4.7660 0.00000 403 5.0551 0.00000 404 5.2026 0.00000 405 5.2077 0.00000 406 5.2326 0.00000 407 5.3562 0.00000 408 5.3973 0.00000 409 5.4756 0.00000 410 5.5192 0.00000 411 5.5907 0.00000 412 5.6603 0.00000 413 5.6923 0.00000 414 5.7528 0.00000 415 5.7724 0.00000 416 5.8497 0.00000 417 5.8994 0.00000 418 5.9448 0.00000 419 5.9941 0.00000 420 6.0769 0.00000 421 6.1127 0.00000 422 6.1323 0.00000 423 6.1395 0.00000 424 6.1444 0.00000 425 6.1614 0.00000 426 6.1833 0.00000 427 6.2333 0.00000 428 6.2633 0.00000 429 6.3218 0.00000 430 6.3783 0.00000 431 6.4172 0.00000 432 6.5529 0.00000 433 6.6714 0.00000 434 6.7132 0.00000 435 6.7593 0.00000 436 6.8175 0.00000 437 6.8735 0.00000 438 6.9046 0.00000 439 6.9309 0.00000 440 6.9410 0.00000 441 6.9588 0.00000 442 6.9971 0.00000 443 7.0423 0.00000 444 7.0937 0.00000 445 7.1115 0.00000 446 7.2006 0.00000 447 7.2515 0.00000 448 7.3395 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0578 1.00000 2 -22.1577 1.00000 3 -21.7027 1.00000 4 -20.8313 1.00000 5 -10.9824 1.00000 6 -9.9040 1.00000 7 -9.4132 1.00000 8 -8.7538 1.00000 9 -8.7327 1.00000 10 -8.1270 1.00000 11 -8.1206 1.00000 12 -8.0630 1.00000 13 -7.7481 1.00000 14 -7.4182 1.00000 15 -7.2648 1.00000 16 -7.2333 1.00000 17 -7.2312 1.00000 18 -7.2100 1.00000 19 -7.1053 1.00000 20 -6.9466 1.00000 21 -6.9066 1.00000 22 -6.9011 1.00000 23 -6.8900 1.00000 24 -6.8883 1.00000 25 -6.7308 1.00000 26 -6.7154 1.00000 27 -6.6977 1.00000 28 -6.6541 1.00000 29 -6.5575 1.00000 30 -6.5552 1.00000 31 -6.5131 1.00000 32 -6.4916 1.00000 33 -6.4885 1.00000 34 -6.3902 1.00000 35 -6.3880 1.00000 36 -6.3578 1.00000 37 -6.2782 1.00000 38 -6.2739 1.00000 39 -6.2664 1.00000 40 -6.1687 1.00000 41 -6.1564 1.00000 42 -6.1532 1.00000 43 -6.1300 1.00000 44 -6.1269 1.00000 45 -6.0216 1.00000 46 -6.0187 1.00000 47 -6.0028 1.00000 48 -5.9634 1.00000 49 -5.9179 1.00000 50 -5.9163 1.00000 51 -5.8514 1.00000 52 -5.8440 1.00000 53 -5.8223 1.00000 54 -5.8190 1.00000 55 -5.8000 1.00000 56 -5.7962 1.00000 57 -5.7787 1.00000 58 -5.7677 1.00000 59 -5.7553 1.00000 60 -5.7535 1.00000 61 -5.7504 1.00000 62 -5.7458 1.00000 63 -5.7392 1.00000 64 -5.7366 1.00000 65 -5.6662 1.00000 66 -5.6619 1.00000 67 -5.5877 1.00000 68 -5.5845 1.00000 69 -5.5246 1.00000 70 -5.5048 1.00000 71 -5.4915 1.00000 72 -5.4265 1.00000 73 -5.4115 1.00000 74 -5.3992 1.00000 75 -5.3962 1.00000 76 -5.3289 1.00000 77 -5.3274 1.00000 78 -5.2179 1.00000 79 -5.2137 1.00000 80 -5.1641 1.00000 81 -5.1113 1.00000 82 -5.0803 1.00000 83 -5.0405 1.00000 84 -5.0258 1.00000 85 -5.0192 1.00000 86 -4.9830 1.00000 87 -4.9715 1.00000 88 -4.9088 1.00000 89 -4.8769 1.00000 90 -4.8589 1.00000 91 -4.8540 1.00000 92 -4.8336 1.00000 93 -4.8098 1.00000 94 -4.7977 1.00000 95 -4.7874 1.00000 96 -4.7718 1.00000 97 -4.7128 1.00000 98 -4.6888 1.00000 99 -4.6764 1.00000 100 -4.6327 1.00000 101 -4.6167 1.00000 102 -4.5812 1.00000 103 -4.5748 1.00000 104 -4.5645 1.00000 105 -4.5478 1.00000 106 -4.5426 1.00000 107 -4.5276 1.00000 108 -4.5018 1.00000 109 -4.4680 1.00000 110 -4.4282 1.00000 111 -4.4235 1.00000 112 -4.3934 1.00000 113 -4.3848 1.00000 114 -4.3649 1.00000 115 -4.3426 1.00000 116 -4.3064 1.00000 117 -4.3041 1.00000 118 -4.2639 1.00000 119 -4.1721 1.00000 120 -4.1689 1.00000 121 -4.1592 1.00000 122 -4.1285 1.00000 123 -4.1187 1.00000 124 -4.0684 1.00000 125 -4.0510 1.00000 126 -4.0182 1.00000 127 -3.9822 1.00000 128 -3.9739 1.00000 129 -3.9658 1.00000 130 -3.9515 1.00000 131 -3.9296 1.00000 132 -3.9269 1.00000 133 -3.8722 1.00000 134 -3.8625 1.00000 135 -3.8563 1.00000 136 -3.8554 1.00000 137 -3.8449 1.00000 138 -3.8176 1.00000 139 -3.7959 1.00000 140 -3.7838 1.00000 141 -3.7710 1.00000 142 -3.7541 1.00000 143 -3.7372 1.00000 144 -3.7307 1.00000 145 -3.7017 1.00000 146 -3.6812 1.00000 147 -3.6543 1.00000 148 -3.5946 1.00000 149 -3.5685 1.00000 150 -3.5620 1.00000 151 -3.5548 1.00000 152 -3.5479 1.00000 153 -3.5391 1.00000 154 -3.5240 1.00000 155 -3.5043 1.00000 156 -3.4681 1.00000 157 -3.4649 1.00000 158 -3.4536 1.00000 159 -3.4291 1.00000 160 -3.4236 1.00000 161 -3.3990 1.00000 162 -3.3954 1.00000 163 -3.3585 1.00000 164 -3.3515 1.00000 165 -3.3431 1.00000 166 -3.3407 1.00000 167 -3.3276 1.00000 168 -3.3154 1.00000 169 -3.2984 1.00000 170 -3.2893 1.00000 171 -3.2821 1.00000 172 -3.2334 1.00000 173 -3.2229 1.00000 174 -3.2140 1.00000 175 -3.2016 1.00000 176 -3.1931 1.00000 177 -3.1814 1.00000 178 -3.1708 1.00000 179 -3.1644 1.00000 180 -3.1491 1.00000 181 -3.1448 1.00000 182 -3.1339 1.00000 183 -3.0889 1.00000 184 -3.0710 1.00000 185 -3.0605 1.00000 186 -3.0449 1.00000 187 -3.0334 1.00000 188 -3.0252 1.00000 189 -3.0134 1.00000 190 -3.0071 1.00000 191 -2.9946 1.00000 192 -2.9910 1.00000 193 -2.9883 1.00000 194 -2.9774 1.00000 195 -2.9674 1.00000 196 -2.9600 1.00000 197 -2.9534 1.00000 198 -2.9444 1.00000 199 -2.9012 1.00000 200 -2.8824 1.00000 201 -2.8697 1.00000 202 -2.7901 1.00000 203 -2.7792 1.00000 204 -2.7720 1.00000 205 -2.7010 1.00000 206 -2.6960 1.00000 207 -2.6829 1.00000 208 -2.6763 1.00000 209 -2.6477 1.00000 210 -2.6241 1.00000 211 -2.5743 1.00000 212 -2.5635 1.00000 213 -2.5601 1.00000 214 -2.5464 1.00000 215 -2.5087 1.00000 216 -2.4100 1.00000 217 -2.3975 1.00000 218 -2.3969 1.00000 219 -2.3872 1.00000 220 -2.3809 1.00000 221 -2.3492 1.00000 222 -2.2397 1.00000 223 -2.2365 1.00000 224 -2.2304 1.00000 225 -2.2254 1.00000 226 -2.2214 1.00000 227 -2.2195 1.00000 228 -2.2135 1.00000 229 -2.2076 1.00000 230 -2.1912 1.00000 231 -2.1838 1.00000 232 -2.1672 1.00000 233 -2.1505 1.00000 234 -2.1224 1.00000 235 -2.1167 1.00000 236 -2.1071 1.00000 237 -2.0951 1.00000 238 -2.0267 1.00000 239 -2.0179 1.00000 240 -2.0107 1.00000 241 -2.0065 1.00000 242 -1.9633 1.00000 243 -1.9490 1.00000 244 -1.9083 1.00000 245 -1.8689 1.00000 246 -1.8408 1.00000 247 -1.8137 1.00000 248 -1.8086 1.00000 249 -1.7763 1.00000 250 -1.7581 1.00000 251 -1.7440 1.00000 252 -1.7353 1.00000 253 -1.6625 1.00000 254 -1.6516 1.00000 255 -1.6325 1.00000 256 -1.6219 1.00000 257 -1.5597 1.00000 258 -1.5561 1.00000 259 -1.4716 1.00000 260 -1.4585 1.00000 261 -1.4489 1.00000 262 -1.4320 1.00000 263 -1.4203 1.00000 264 -1.4115 1.00000 265 -1.3931 1.00000 266 -1.3643 1.00000 267 -1.3590 1.00000 268 -1.2780 1.00000 269 -1.2670 1.00000 270 -1.2467 1.00000 271 -1.2407 1.00000 272 -1.2284 1.00000 273 -1.2234 1.00000 274 -1.1926 1.00000 275 -1.1882 1.00000 276 -1.1699 1.00000 277 -1.1626 1.00000 278 -1.1562 1.00000 279 -1.1494 1.00000 280 -1.1445 1.00000 281 -1.1177 1.00000 282 -1.1142 1.00000 283 -1.0919 1.00000 284 -1.0804 1.00000 285 -1.0536 1.00000 286 -1.0399 1.00000 287 -1.0287 1.00000 288 -0.9882 1.00000 289 -0.9817 1.00000 290 -0.9541 1.00000 291 -0.9468 1.00000 292 -0.9050 1.00000 293 -0.8920 1.00000 294 -0.8880 1.00000 295 -0.8841 1.00000 296 -0.8713 1.00000 297 -0.8485 1.00000 298 -0.7371 1.00000 299 -0.7232 1.00000 300 -0.6904 1.00000 301 -0.6771 1.00000 302 -0.6656 1.00000 303 -0.6530 1.00000 304 -0.6291 1.00000 305 -0.6160 1.00000 306 -0.5895 1.00000 307 -0.5615 1.00000 308 -0.5496 1.00000 309 -0.5326 1.00000 310 -0.4926 1.00000 311 -0.4850 1.00000 312 -0.4721 1.00000 313 -0.4665 1.00000 314 -0.4325 1.00000 315 -0.4150 1.00000 316 -0.4112 1.00000 317 -0.3769 1.00000 318 -0.3652 1.00000 319 -0.3611 1.00000 320 -0.3321 1.00000 321 -0.3045 1.00000 322 -0.2974 1.00000 323 -0.2697 1.00000 324 -0.2608 1.00000 325 -0.2395 1.00000 326 -0.2376 1.00000 327 -0.2291 1.00000 328 -0.2211 1.00001 329 -0.2126 1.00003 330 -0.1882 1.00047 331 -0.1780 1.00123 332 -0.1753 1.00155 333 -0.1702 1.00239 334 -0.1579 1.00601 335 -0.1505 1.00976 336 -0.1265 1.02956 337 -0.0650 0.68642 338 -0.0435 0.33136 339 -0.0390 0.26379 340 -0.0356 0.21546 341 0.0132 -0.03378 342 0.0173 -0.03108 343 0.0219 -0.02712 344 0.0281 -0.02149 345 0.0292 -0.02048 346 0.0338 -0.01646 347 0.0605 -0.00288 348 0.0630 -0.00236 349 0.1882 -0.00000 350 0.2015 -0.00000 351 0.2204 -0.00000 352 0.2534 -0.00000 353 0.2590 -0.00000 354 0.2823 -0.00000 355 0.2901 -0.00000 356 0.2944 -0.00000 357 0.4371 -0.00000 358 0.4838 -0.00000 359 0.6018 -0.00000 360 0.6209 -0.00000 361 0.6240 -0.00000 362 0.7324 -0.00000 363 0.7596 -0.00000 364 0.8015 -0.00000 365 0.8205 -0.00000 366 0.8947 -0.00000 367 1.4250 0.00000 368 1.5586 0.00000 369 1.5615 0.00000 370 1.6323 0.00000 371 1.7279 0.00000 372 1.8340 0.00000 373 1.8735 0.00000 374 1.9300 0.00000 375 1.9304 0.00000 376 2.0331 0.00000 377 2.1081 0.00000 378 2.2534 0.00000 379 2.2636 0.00000 380 2.4352 0.00000 381 2.4444 0.00000 382 2.8949 0.00000 383 2.9153 0.00000 384 2.9427 0.00000 385 2.9755 0.00000 386 3.1151 0.00000 387 3.2192 0.00000 388 3.4761 0.00000 389 3.4780 0.00000 390 3.5048 0.00000 391 3.5239 0.00000 392 3.9125 0.00000 393 3.9472 0.00000 394 4.0774 0.00000 395 4.1031 0.00000 396 4.1755 0.00000 397 4.2530 0.00000 398 4.2644 0.00000 399 4.3903 0.00000 400 4.4166 0.00000 401 4.4762 0.00000 402 4.8139 0.00000 403 5.1563 0.00000 404 5.2042 0.00000 405 5.2091 0.00000 406 5.2475 0.00000 407 5.3230 0.00000 408 5.3982 0.00000 409 5.4372 0.00000 410 5.4915 0.00000 411 5.5874 0.00000 412 5.6250 0.00000 413 5.6759 0.00000 414 5.6987 0.00000 415 5.7929 0.00000 416 5.8469 0.00000 417 5.8699 0.00000 418 5.8994 0.00000 419 5.9598 0.00000 420 6.0840 0.00000 421 6.1068 0.00000 422 6.1335 0.00000 423 6.1421 0.00000 424 6.1492 0.00000 425 6.1619 0.00000 426 6.2003 0.00000 427 6.2691 0.00000 428 6.2885 0.00000 429 6.3185 0.00000 430 6.4022 0.00000 431 6.4257 0.00000 432 6.6141 0.00000 433 6.6517 0.00000 434 6.7071 0.00000 435 6.7845 0.00000 436 6.8610 0.00000 437 6.8700 0.00000 438 6.9087 0.00000 439 6.9287 0.00000 440 6.9533 0.00000 441 6.9729 0.00000 442 6.9999 0.00000 443 7.0633 0.00000 444 7.1030 0.00000 445 7.1160 0.00000 446 7.2158 0.00000 447 7.2553 0.00000 448 7.3762 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.0578 1.00000 2 -22.1576 1.00000 3 -21.7027 1.00000 4 -20.8313 1.00000 5 -10.9824 1.00000 6 -9.9042 1.00000 7 -9.4132 1.00000 8 -8.7610 1.00000 9 -8.7254 1.00000 10 -8.1261 1.00000 11 -8.1210 1.00000 12 -8.0630 1.00000 13 -7.7496 1.00000 14 -7.4136 1.00000 15 -7.2655 1.00000 16 -7.2323 1.00000 17 -7.2306 1.00000 18 -7.2109 1.00000 19 -7.1051 1.00000 20 -6.9452 1.00000 21 -6.9131 1.00000 22 -6.9017 1.00000 23 -6.8969 1.00000 24 -6.8913 1.00000 25 -6.7471 1.00000 26 -6.7146 1.00000 27 -6.6669 1.00000 28 -6.6539 1.00000 29 -6.5574 1.00000 30 -6.5556 1.00000 31 -6.5206 1.00000 32 -6.4901 1.00000 33 -6.4864 1.00000 34 -6.3913 1.00000 35 -6.3859 1.00000 36 -6.3572 1.00000 37 -6.2758 1.00000 38 -6.2715 1.00000 39 -6.2680 1.00000 40 -6.1669 1.00000 41 -6.1574 1.00000 42 -6.1540 1.00000 43 -6.1306 1.00000 44 -6.1285 1.00000 45 -6.0250 1.00000 46 -6.0197 1.00000 47 -6.0039 1.00000 48 -5.9667 1.00000 49 -5.9193 1.00000 50 -5.9142 1.00000 51 -5.8436 1.00000 52 -5.8403 1.00000 53 -5.8214 1.00000 54 -5.8175 1.00000 55 -5.7991 1.00000 56 -5.7958 1.00000 57 -5.7792 1.00000 58 -5.7712 1.00000 59 -5.7585 1.00000 60 -5.7534 1.00000 61 -5.7493 1.00000 62 -5.7452 1.00000 63 -5.7392 1.00000 64 -5.7360 1.00000 65 -5.6658 1.00000 66 -5.6582 1.00000 67 -5.5898 1.00000 68 -5.5850 1.00000 69 -5.5268 1.00000 70 -5.5030 1.00000 71 -5.4960 1.00000 72 -5.4177 1.00000 73 -5.4137 1.00000 74 -5.3986 1.00000 75 -5.3964 1.00000 76 -5.3307 1.00000 77 -5.3277 1.00000 78 -5.2188 1.00000 79 -5.2064 1.00000 80 -5.1704 1.00000 81 -5.1205 1.00000 82 -5.0891 1.00000 83 -5.0594 1.00000 84 -5.0123 1.00000 85 -5.0066 1.00000 86 -4.9782 1.00000 87 -4.9700 1.00000 88 -4.9080 1.00000 89 -4.8734 1.00000 90 -4.8712 1.00000 91 -4.8468 1.00000 92 -4.8361 1.00000 93 -4.8081 1.00000 94 -4.8021 1.00000 95 -4.7826 1.00000 96 -4.7570 1.00000 97 -4.7291 1.00000 98 -4.6864 1.00000 99 -4.6691 1.00000 100 -4.6290 1.00000 101 -4.6089 1.00000 102 -4.5821 1.00000 103 -4.5767 1.00000 104 -4.5669 1.00000 105 -4.5479 1.00000 106 -4.5393 1.00000 107 -4.5202 1.00000 108 -4.5036 1.00000 109 -4.4905 1.00000 110 -4.4289 1.00000 111 -4.4210 1.00000 112 -4.3946 1.00000 113 -4.3903 1.00000 114 -4.3612 1.00000 115 -4.3432 1.00000 116 -4.3063 1.00000 117 -4.3000 1.00000 118 -4.2618 1.00000 119 -4.1780 1.00000 120 -4.1709 1.00000 121 -4.1650 1.00000 122 -4.1281 1.00000 123 -4.1212 1.00000 124 -4.0553 1.00000 125 -4.0476 1.00000 126 -4.0193 1.00000 127 -3.9844 1.00000 128 -3.9718 1.00000 129 -3.9618 1.00000 130 -3.9571 1.00000 131 -3.9302 1.00000 132 -3.9199 1.00000 133 -3.8780 1.00000 134 -3.8651 1.00000 135 -3.8564 1.00000 136 -3.8525 1.00000 137 -3.8410 1.00000 138 -3.8085 1.00000 139 -3.7928 1.00000 140 -3.7846 1.00000 141 -3.7771 1.00000 142 -3.7567 1.00000 143 -3.7390 1.00000 144 -3.7355 1.00000 145 -3.7072 1.00000 146 -3.6861 1.00000 147 -3.6641 1.00000 148 -3.5927 1.00000 149 -3.5685 1.00000 150 -3.5617 1.00000 151 -3.5518 1.00000 152 -3.5456 1.00000 153 -3.5389 1.00000 154 -3.5224 1.00000 155 -3.5055 1.00000 156 -3.4698 1.00000 157 -3.4666 1.00000 158 -3.4499 1.00000 159 -3.4313 1.00000 160 -3.4281 1.00000 161 -3.4024 1.00000 162 -3.3854 1.00000 163 -3.3605 1.00000 164 -3.3540 1.00000 165 -3.3447 1.00000 166 -3.3409 1.00000 167 -3.3306 1.00000 168 -3.3200 1.00000 169 -3.3054 1.00000 170 -3.2876 1.00000 171 -3.2798 1.00000 172 -3.2346 1.00000 173 -3.2218 1.00000 174 -3.2185 1.00000 175 -3.2021 1.00000 176 -3.1910 1.00000 177 -3.1839 1.00000 178 -3.1737 1.00000 179 -3.1633 1.00000 180 -3.1502 1.00000 181 -3.1452 1.00000 182 -3.1293 1.00000 183 -3.0885 1.00000 184 -3.0728 1.00000 185 -3.0619 1.00000 186 -3.0398 1.00000 187 -3.0323 1.00000 188 -3.0240 1.00000 189 -3.0149 1.00000 190 -3.0021 1.00000 191 -2.9949 1.00000 192 -2.9877 1.00000 193 -2.9831 1.00000 194 -2.9722 1.00000 195 -2.9678 1.00000 196 -2.9580 1.00000 197 -2.9541 1.00000 198 -2.9413 1.00000 199 -2.8961 1.00000 200 -2.8810 1.00000 201 -2.8689 1.00000 202 -2.7920 1.00000 203 -2.7772 1.00000 204 -2.7610 1.00000 205 -2.7008 1.00000 206 -2.6974 1.00000 207 -2.6823 1.00000 208 -2.6723 1.00000 209 -2.6599 1.00000 210 -2.6295 1.00000 211 -2.5761 1.00000 212 -2.5729 1.00000 213 -2.5621 1.00000 214 -2.5451 1.00000 215 -2.5244 1.00000 216 -2.4064 1.00000 217 -2.4035 1.00000 218 -2.3949 1.00000 219 -2.3933 1.00000 220 -2.3655 1.00000 221 -2.3430 1.00000 222 -2.2414 1.00000 223 -2.2339 1.00000 224 -2.2262 1.00000 225 -2.2236 1.00000 226 -2.2192 1.00000 227 -2.2170 1.00000 228 -2.2126 1.00000 229 -2.2066 1.00000 230 -2.1962 1.00000 231 -2.1865 1.00000 232 -2.1626 1.00000 233 -2.1478 1.00000 234 -2.1206 1.00000 235 -2.1186 1.00000 236 -2.1036 1.00000 237 -2.0961 1.00000 238 -2.0279 1.00000 239 -2.0209 1.00000 240 -2.0083 1.00000 241 -1.9959 1.00000 242 -1.9648 1.00000 243 -1.9460 1.00000 244 -1.9299 1.00000 245 -1.8646 1.00000 246 -1.8412 1.00000 247 -1.8092 1.00000 248 -1.8055 1.00000 249 -1.7703 1.00000 250 -1.7569 1.00000 251 -1.7545 1.00000 252 -1.7400 1.00000 253 -1.6568 1.00000 254 -1.6544 1.00000 255 -1.6275 1.00000 256 -1.6235 1.00000 257 -1.5573 1.00000 258 -1.5552 1.00000 259 -1.4795 1.00000 260 -1.4572 1.00000 261 -1.4526 1.00000 262 -1.4311 1.00000 263 -1.4250 1.00000 264 -1.4091 1.00000 265 -1.3979 1.00000 266 -1.3657 1.00000 267 -1.3467 1.00000 268 -1.2789 1.00000 269 -1.2603 1.00000 270 -1.2500 1.00000 271 -1.2455 1.00000 272 -1.2351 1.00000 273 -1.2257 1.00000 274 -1.1888 1.00000 275 -1.1839 1.00000 276 -1.1646 1.00000 277 -1.1587 1.00000 278 -1.1535 1.00000 279 -1.1437 1.00000 280 -1.1396 1.00000 281 -1.1170 1.00000 282 -1.1134 1.00000 283 -1.0893 1.00000 284 -1.0819 1.00000 285 -1.0506 1.00000 286 -1.0417 1.00000 287 -1.0252 1.00000 288 -1.0053 1.00000 289 -0.9898 1.00000 290 -0.9533 1.00000 291 -0.9499 1.00000 292 -0.8989 1.00000 293 -0.8917 1.00000 294 -0.8866 1.00000 295 -0.8842 1.00000 296 -0.8620 1.00000 297 -0.8446 1.00000 298 -0.7312 1.00000 299 -0.7200 1.00000 300 -0.7104 1.00000 301 -0.6792 1.00000 302 -0.6692 1.00000 303 -0.6580 1.00000 304 -0.6185 1.00000 305 -0.6148 1.00000 306 -0.5961 1.00000 307 -0.5585 1.00000 308 -0.5484 1.00000 309 -0.5306 1.00000 310 -0.4920 1.00000 311 -0.4844 1.00000 312 -0.4792 1.00000 313 -0.4613 1.00000 314 -0.4316 1.00000 315 -0.4206 1.00000 316 -0.4185 1.00000 317 -0.3751 1.00000 318 -0.3655 1.00000 319 -0.3621 1.00000 320 -0.3329 1.00000 321 -0.3098 1.00000 322 -0.2943 1.00000 323 -0.2676 1.00000 324 -0.2574 1.00000 325 -0.2472 1.00000 326 -0.2406 1.00000 327 -0.2266 1.00001 328 -0.2213 1.00001 329 -0.2168 1.00002 330 -0.1861 1.00058 331 -0.1819 1.00086 332 -0.1740 1.00174 333 -0.1703 1.00237 334 -0.1666 1.00317 335 -0.1430 1.01492 336 -0.1352 1.02162 337 -0.0608 0.61934 338 -0.0462 0.37512 339 -0.0366 0.22857 340 -0.0312 0.15861 341 0.0177 -0.03074 342 0.0219 -0.02713 343 0.0273 -0.02214 344 0.0297 -0.02004 345 0.0325 -0.01752 346 0.0373 -0.01370 347 0.0616 -0.00265 348 0.0634 -0.00228 349 0.2044 -0.00000 350 0.2179 -0.00000 351 0.2223 -0.00000 352 0.2454 -0.00000 353 0.2502 -0.00000 354 0.2762 -0.00000 355 0.2848 -0.00000 356 0.2939 -0.00000 357 0.4415 -0.00000 358 0.4737 -0.00000 359 0.6088 -0.00000 360 0.6220 -0.00000 361 0.6235 -0.00000 362 0.7356 -0.00000 363 0.7554 -0.00000 364 0.8068 -0.00000 365 0.8103 -0.00000 366 0.8793 -0.00000 367 1.4259 0.00000 368 1.5600 0.00000 369 1.5673 0.00000 370 1.6154 0.00000 371 1.7383 0.00000 372 1.8420 0.00000 373 1.8729 0.00000 374 1.9283 0.00000 375 1.9321 0.00000 376 2.0415 0.00000 377 2.1017 0.00000 378 2.2502 0.00000 379 2.2600 0.00000 380 2.4343 0.00000 381 2.4432 0.00000 382 2.8985 0.00000 383 2.9249 0.00000 384 2.9444 0.00000 385 2.9632 0.00000 386 3.0992 0.00000 387 3.2404 0.00000 388 3.4756 0.00000 389 3.4792 0.00000 390 3.4920 0.00000 391 3.5362 0.00000 392 3.9235 0.00000 393 3.9651 0.00000 394 4.0362 0.00000 395 4.0952 0.00000 396 4.1855 0.00000 397 4.2440 0.00000 398 4.2625 0.00000 399 4.3936 0.00000 400 4.4138 0.00000 401 4.4684 0.00000 402 4.8309 0.00000 403 5.1380 0.00000 404 5.1928 0.00000 405 5.2102 0.00000 406 5.2303 0.00000 407 5.3382 0.00000 408 5.4182 0.00000 409 5.4840 0.00000 410 5.5125 0.00000 411 5.5631 0.00000 412 5.6135 0.00000 413 5.6557 0.00000 414 5.7138 0.00000 415 5.7992 0.00000 416 5.8454 0.00000 417 5.8947 0.00000 418 5.9191 0.00000 419 5.9611 0.00000 420 6.0765 0.00000 421 6.0960 0.00000 422 6.1234 0.00000 423 6.1419 0.00000 424 6.1441 0.00000 425 6.1605 0.00000 426 6.1753 0.00000 427 6.2370 0.00000 428 6.2645 0.00000 429 6.2975 0.00000 430 6.3906 0.00000 431 6.4403 0.00000 432 6.5779 0.00000 433 6.6817 0.00000 434 6.7489 0.00000 435 6.8039 0.00000 436 6.8383 0.00000 437 6.8860 0.00000 438 6.9129 0.00000 439 6.9139 0.00000 440 6.9457 0.00000 441 6.9661 0.00000 442 7.0482 0.00000 443 7.0798 0.00000 444 7.0998 0.00000 445 7.1369 0.00000 446 7.2501 0.00000 447 7.3637 0.00000 448 8.2638 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0578 1.00000 2 -22.1577 1.00000 3 -21.7027 1.00000 4 -20.8313 1.00000 5 -10.9825 1.00000 6 -9.9041 1.00000 7 -8.9568 1.00000 8 -8.9474 1.00000 9 -8.9429 1.00000 10 -8.7511 1.00000 11 -7.7824 1.00000 12 -7.6110 1.00000 13 -7.6069 1.00000 14 -7.5866 1.00000 15 -7.2673 1.00000 16 -7.2503 1.00000 17 -7.2489 1.00000 18 -7.2449 1.00000 19 -7.2105 1.00000 20 -6.8119 1.00000 21 -6.7818 1.00000 22 -6.7776 1.00000 23 -6.7714 1.00000 24 -6.7700 1.00000 25 -6.7665 1.00000 26 -6.6901 1.00000 27 -6.5179 1.00000 28 -6.4956 1.00000 29 -6.4903 1.00000 30 -6.4747 1.00000 31 -6.4723 1.00000 32 -6.4709 1.00000 33 -6.4166 1.00000 34 -6.4133 1.00000 35 -6.4116 1.00000 36 -6.4079 1.00000 37 -6.4055 1.00000 38 -6.4000 1.00000 39 -6.2811 1.00000 40 -6.2677 1.00000 41 -6.2645 1.00000 42 -6.2617 1.00000 43 -6.2576 1.00000 44 -6.2556 1.00000 45 -6.2147 1.00000 46 -6.2098 1.00000 47 -6.2045 1.00000 48 -5.9701 1.00000 49 -5.9680 1.00000 50 -5.9656 1.00000 51 -5.9617 1.00000 52 -5.9612 1.00000 53 -5.9595 1.00000 54 -5.8465 1.00000 55 -5.8397 1.00000 56 -5.8348 1.00000 57 -5.7905 1.00000 58 -5.7765 1.00000 59 -5.7721 1.00000 60 -5.7685 1.00000 61 -5.7662 1.00000 62 -5.7622 1.00000 63 -5.4933 1.00000 64 -5.4867 1.00000 65 -5.4815 1.00000 66 -5.4793 1.00000 67 -5.4720 1.00000 68 -5.4663 1.00000 69 -5.4646 1.00000 70 -5.4614 1.00000 71 -5.4509 1.00000 72 -5.4415 1.00000 73 -5.4280 1.00000 74 -5.4230 1.00000 75 -5.3380 1.00000 76 -5.3362 1.00000 77 -5.3270 1.00000 78 -5.3193 1.00000 79 -5.3161 1.00000 80 -5.3137 1.00000 81 -5.2388 1.00000 82 -5.2138 1.00000 83 -5.1985 1.00000 84 -5.1357 1.00000 85 -5.0462 1.00000 86 -4.9790 1.00000 87 -4.9652 1.00000 88 -4.9281 1.00000 89 -4.8635 1.00000 90 -4.8527 1.00000 91 -4.8492 1.00000 92 -4.8479 1.00000 93 -4.8433 1.00000 94 -4.8370 1.00000 95 -4.8269 1.00000 96 -4.8222 1.00000 97 -4.8169 1.00000 98 -4.8088 1.00000 99 -4.7060 1.00000 100 -4.7002 1.00000 101 -4.6989 1.00000 102 -4.6857 1.00000 103 -4.5883 1.00000 104 -4.5636 1.00000 105 -4.5141 1.00000 106 -4.5074 1.00000 107 -4.5016 1.00000 108 -4.4922 1.00000 109 -4.4885 1.00000 110 -4.4823 1.00000 111 -4.4593 1.00000 112 -4.3503 1.00000 113 -4.3494 1.00000 114 -4.3465 1.00000 115 -4.2347 1.00000 116 -4.2317 1.00000 117 -4.2146 1.00000 118 -4.1464 1.00000 119 -4.1331 1.00000 120 -4.1273 1.00000 121 -4.1223 1.00000 122 -4.1180 1.00000 123 -4.1148 1.00000 124 -4.1139 1.00000 125 -4.1099 1.00000 126 -4.1062 1.00000 127 -4.1023 1.00000 128 -4.0941 1.00000 129 -4.0806 1.00000 130 -4.0185 1.00000 131 -3.8978 1.00000 132 -3.8320 1.00000 133 -3.8237 1.00000 134 -3.8166 1.00000 135 -3.7984 1.00000 136 -3.7938 1.00000 137 -3.7920 1.00000 138 -3.7878 1.00000 139 -3.7570 1.00000 140 -3.7411 1.00000 141 -3.7290 1.00000 142 -3.6616 1.00000 143 -3.6551 1.00000 144 -3.6510 1.00000 145 -3.6448 1.00000 146 -3.6423 1.00000 147 -3.6369 1.00000 148 -3.6107 1.00000 149 -3.5570 1.00000 150 -3.5530 1.00000 151 -3.5473 1.00000 152 -3.5449 1.00000 153 -3.5433 1.00000 154 -3.5390 1.00000 155 -3.5295 1.00000 156 -3.5105 1.00000 157 -3.4947 1.00000 158 -3.4843 1.00000 159 -3.4782 1.00000 160 -3.4661 1.00000 161 -3.4554 1.00000 162 -3.4497 1.00000 163 -3.4201 1.00000 164 -3.4034 1.00000 165 -3.3972 1.00000 166 -3.3429 1.00000 167 -3.3404 1.00000 168 -3.3246 1.00000 169 -3.2941 1.00000 170 -3.2688 1.00000 171 -3.2626 1.00000 172 -3.2576 1.00000 173 -3.2531 1.00000 174 -3.2483 1.00000 175 -3.2463 1.00000 176 -3.2420 1.00000 177 -3.2390 1.00000 178 -3.2156 1.00000 179 -3.2097 1.00000 180 -3.2037 1.00000 181 -3.1811 1.00000 182 -3.1670 1.00000 183 -3.1635 1.00000 184 -3.1598 1.00000 185 -3.1170 1.00000 186 -3.1120 1.00000 187 -3.0989 1.00000 188 -3.0821 1.00000 189 -3.0782 1.00000 190 -3.0676 1.00000 191 -3.0194 1.00000 192 -3.0038 1.00000 193 -2.9513 1.00000 194 -2.9391 1.00000 195 -2.9337 1.00000 196 -2.9297 1.00000 197 -2.9248 1.00000 198 -2.9083 1.00000 199 -2.8228 1.00000 200 -2.8176 1.00000 201 -2.8151 1.00000 202 -2.8101 1.00000 203 -2.7898 1.00000 204 -2.7715 1.00000 205 -2.7480 1.00000 206 -2.7126 1.00000 207 -2.6808 1.00000 208 -2.6690 1.00000 209 -2.6375 1.00000 210 -2.6294 1.00000 211 -2.5422 1.00000 212 -2.5243 1.00000 213 -2.5112 1.00000 214 -2.2708 1.00000 215 -2.2625 1.00000 216 -2.2561 1.00000 217 -2.1894 1.00000 218 -2.1837 1.00000 219 -2.1785 1.00000 220 -2.1763 1.00000 221 -2.1731 1.00000 222 -2.1674 1.00000 223 -2.1448 1.00000 224 -2.1366 1.00000 225 -2.1320 1.00000 226 -2.0965 1.00000 227 -2.0814 1.00000 228 -2.0754 1.00000 229 -2.0635 1.00000 230 -2.0400 1.00000 231 -2.0336 1.00000 232 -2.0241 1.00000 233 -2.0215 1.00000 234 -2.0161 1.00000 235 -2.0095 1.00000 236 -1.9918 1.00000 237 -1.9839 1.00000 238 -1.9803 1.00000 239 -1.9189 1.00000 240 -1.9071 1.00000 241 -1.9000 1.00000 242 -1.8915 1.00000 243 -1.8806 1.00000 244 -1.8769 1.00000 245 -1.8676 1.00000 246 -1.8444 1.00000 247 -1.7867 1.00000 248 -1.7632 1.00000 249 -1.7586 1.00000 250 -1.7551 1.00000 251 -1.7469 1.00000 252 -1.7357 1.00000 253 -1.7324 1.00000 254 -1.7173 1.00000 255 -1.7113 1.00000 256 -1.6980 1.00000 257 -1.6851 1.00000 258 -1.6609 1.00000 259 -1.6559 1.00000 260 -1.6464 1.00000 261 -1.6139 1.00000 262 -1.4313 1.00000 263 -1.4125 1.00000 264 -1.3677 1.00000 265 -1.3144 1.00000 266 -1.3077 1.00000 267 -1.2982 1.00000 268 -1.2605 1.00000 269 -1.2527 1.00000 270 -1.2473 1.00000 271 -1.2438 1.00000 272 -1.2307 1.00000 273 -1.2203 1.00000 274 -1.1513 1.00000 275 -1.1419 1.00000 276 -1.1203 1.00000 277 -1.0431 1.00000 278 -1.0383 1.00000 279 -1.0361 1.00000 280 -1.0335 1.00000 281 -1.0293 1.00000 282 -1.0275 1.00000 283 -1.0139 1.00000 284 -1.0001 1.00000 285 -0.9797 1.00000 286 -0.9225 1.00000 287 -0.9032 1.00000 288 -0.8884 1.00000 289 -0.8807 1.00000 290 -0.8768 1.00000 291 -0.8730 1.00000 292 -0.8681 1.00000 293 -0.8632 1.00000 294 -0.8615 1.00000 295 -0.8571 1.00000 296 -0.8441 1.00000 297 -0.8333 1.00000 298 -0.8302 1.00000 299 -0.8192 1.00000 300 -0.8170 1.00000 301 -0.7739 1.00000 302 -0.7437 1.00000 303 -0.6973 1.00000 304 -0.6585 1.00000 305 -0.5856 1.00000 306 -0.5765 1.00000 307 -0.5760 1.00000 308 -0.5637 1.00000 309 -0.5587 1.00000 310 -0.5387 1.00000 311 -0.4666 1.00000 312 -0.4607 1.00000 313 -0.4589 1.00000 314 -0.3918 1.00000 315 -0.3881 1.00000 316 -0.3840 1.00000 317 -0.3803 1.00000 318 -0.3665 1.00000 319 -0.3636 1.00000 320 -0.3531 1.00000 321 -0.3499 1.00000 322 -0.3294 1.00000 323 -0.2922 1.00000 324 -0.2874 1.00000 325 -0.2855 1.00000 326 -0.2784 1.00000 327 -0.2757 1.00000 328 -0.2620 1.00000 329 -0.2453 1.00000 330 -0.2373 1.00000 331 -0.2333 1.00000 332 -0.2241 1.00001 333 -0.2237 1.00001 334 -0.2198 1.00001 335 -0.2176 1.00002 336 -0.2166 1.00002 337 -0.2076 1.00006 338 -0.2042 1.00009 339 -0.1917 1.00033 340 -0.1829 1.00079 341 -0.1723 1.00200 342 -0.1634 1.00407 343 -0.1003 1.01659 344 0.0581 -0.00349 345 0.0616 -0.00264 346 0.0653 -0.00195 347 0.0679 -0.00157 348 0.0727 -0.00102 349 0.0886 -0.00022 350 0.1114 -0.00002 351 0.1170 -0.00001 352 0.1226 -0.00000 353 0.3912 -0.00000 354 0.3929 -0.00000 355 0.4081 -0.00000 356 0.4111 -0.00000 357 0.4137 -0.00000 358 0.4167 -0.00000 359 0.4409 -0.00000 360 0.6235 -0.00000 361 0.6265 -0.00000 362 0.6351 -0.00000 363 0.6418 -0.00000 364 0.6433 -0.00000 365 0.6455 -0.00000 366 0.7412 -0.00000 367 0.7814 -0.00000 368 0.8056 -0.00000 369 1.1472 -0.00000 370 1.1679 -0.00000 371 1.2734 -0.00000 372 1.6482 0.00000 373 1.6732 0.00000 374 1.6777 0.00000 375 1.6841 0.00000 376 1.7430 0.00000 377 1.7961 0.00000 378 2.6510 0.00000 379 2.7028 0.00000 380 2.7505 0.00000 381 2.8279 0.00000 382 2.8747 0.00000 383 2.9510 0.00000 384 3.2459 0.00000 385 3.2492 0.00000 386 3.2564 0.00000 387 3.7157 0.00000 388 3.7262 0.00000 389 3.7325 0.00000 390 3.8895 0.00000 391 3.9393 0.00000 392 3.9583 0.00000 393 3.9669 0.00000 394 3.9950 0.00000 395 4.0616 0.00000 396 4.1816 0.00000 397 4.1939 0.00000 398 4.2134 0.00000 399 4.4583 0.00000 400 4.5936 0.00000 401 4.5981 0.00000 402 4.6145 0.00000 403 4.8464 0.00000 404 4.8858 0.00000 405 4.9005 0.00000 406 4.9075 0.00000 407 4.9833 0.00000 408 5.2240 0.00000 409 5.2878 0.00000 410 5.3733 0.00000 411 5.4750 0.00000 412 5.5600 0.00000 413 5.6555 0.00000 414 5.7569 0.00000 415 5.8093 0.00000 416 5.9221 0.00000 417 5.9797 0.00000 418 6.0181 0.00000 419 6.0502 0.00000 420 6.0785 0.00000 421 6.1064 0.00000 422 6.1292 0.00000 423 6.1707 0.00000 424 6.1827 0.00000 425 6.2272 0.00000 426 6.3427 0.00000 427 6.3922 0.00000 428 6.4442 0.00000 429 6.5452 0.00000 430 6.5726 0.00000 431 6.5998 0.00000 432 6.6249 0.00000 433 6.6455 0.00000 434 6.6686 0.00000 435 6.6976 0.00000 436 6.7708 0.00000 437 6.7879 0.00000 438 6.8064 0.00000 439 6.9989 0.00000 440 7.0452 0.00000 441 7.1222 0.00000 442 7.1541 0.00000 443 7.1902 0.00000 444 7.2676 0.00000 445 7.4472 0.00000 446 7.5707 0.00000 447 7.5963 0.00000 448 7.7323 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 -6.631 0.000 0.000 -0.012 0.000 -6.729 0.000 0.000 0.000 -6.513 -0.000 0.000 -0.011 0.000 -6.615 -0.000 0.000 -0.000 -6.505 0.000 0.000 0.000 -0.000 -6.607 -0.012 0.000 0.000 -6.515 0.000 -0.011 0.000 0.000 0.000 -0.011 0.000 0.000 -6.631 0.000 -0.011 0.000 -6.729 0.000 0.000 -0.011 0.000 -6.812 0.000 0.000 0.000 -6.615 -0.000 0.000 -0.011 0.000 -6.701 -0.000 0.000 -0.000 -6.607 0.000 0.000 0.000 -0.000 -6.693 -0.011 0.000 0.000 -6.616 0.000 -0.011 0.000 0.000 0.000 -0.011 0.000 0.000 -6.729 0.000 -0.011 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 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 -0.005 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 -0.005 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 -6.631 0.000 0.000 -0.012 0.000 -6.729 0.000 0.000 0.000 -6.513 -0.000 0.000 -0.011 0.000 -6.615 -0.000 0.000 -0.000 -6.505 0.000 0.000 0.000 -0.000 -6.607 -0.012 0.000 0.000 -6.514 0.000 -0.011 0.000 0.000 0.000 -0.011 0.000 0.000 -6.631 0.000 -0.011 0.000 -6.729 0.000 0.000 -0.011 0.000 -6.812 0.000 0.000 0.000 -6.615 -0.000 0.000 -0.011 0.000 -6.701 -0.000 0.000 -0.000 -6.607 0.000 0.000 0.000 -0.000 -6.693 -0.011 0.000 0.000 -6.616 0.000 -0.011 0.000 0.000 0.000 -0.011 0.000 0.000 -6.729 0.000 -0.011 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 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 -0.005 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 -0.005 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 3.154 -0.001 0.003 -0.232 0.005 -2.119 -0.001 -0.001 0.052 -0.003 -0.002 0.000 0.001 -0.001 -0.051 -0.000 -0.001 4.030 -0.000 0.005 -0.225 -0.000 -2.223 -0.001 -0.004 0.054 0.001 0.000 -0.266 -0.001 -0.001 0.016 0.003 -0.000 4.344 0.007 -0.001 -0.001 -0.001 -2.763 -0.006 0.002 0.857 -0.141 0.001 -0.329 -0.001 -0.000 -0.232 0.005 0.007 4.012 0.005 0.060 -0.004 -0.006 -2.214 -0.003 -0.002 0.000 -0.000 -0.002 -0.267 0.000 0.005 -0.225 -0.001 0.005 3.152 -0.003 0.046 0.002 -0.003 -2.119 -0.004 0.001 -0.049 -0.001 0.000 0.003 -2.119 -0.000 -0.001 0.060 -0.003 2.716 0.002 -0.000 0.069 0.001 0.002 -0.000 -0.001 0.000 0.051 0.000 -0.001 -2.223 -0.001 -0.004 0.046 0.002 2.246 0.002 0.003 0.075 -0.001 0.000 0.251 0.001 0.001 -0.017 -0.001 -0.001 -2.763 -0.006 0.002 -0.000 0.002 2.958 0.005 -0.003 -0.744 0.098 -0.001 0.382 0.001 0.000 0.052 -0.004 -0.006 -2.214 -0.003 0.069 0.003 0.005 2.243 0.003 0.003 -0.000 0.000 0.001 0.252 -0.000 -0.003 0.054 0.002 -0.003 -2.119 0.001 0.075 -0.003 0.003 2.718 0.004 -0.000 0.048 0.001 -0.000 -0.003 -0.002 0.001 0.857 -0.002 -0.004 0.002 -0.001 -0.744 0.003 0.004 2.318 -0.470 0.001 0.189 -0.000 -0.000 0.000 0.000 -0.141 0.000 0.001 -0.000 0.000 0.098 -0.000 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000 0.001 -0.266 0.001 -0.000 -0.049 -0.001 0.251 -0.001 0.000 0.048 0.001 -0.000 0.279 -0.000 0.000 -0.014 -0.001 -0.001 -0.329 -0.002 -0.001 0.000 0.001 0.382 0.001 0.001 0.189 -0.068 -0.000 0.154 0.000 0.000 -0.051 -0.001 -0.001 -0.267 0.000 0.051 0.001 0.001 0.252 -0.000 -0.000 0.000 0.000 0.000 0.280 -0.000 -0.000 0.016 -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 0.008 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 0.016 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72413 E6 (eV) : -19.9472 E8 (eV) : -17.7769 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388714.81935387889.43772************ -398.75791 -11.41534 115.78917 Hartree398947.74568398286.18263************ -240.48284 -7.40767 125.34919 E(xc) -2990.76335 -2991.32889 -3010.59528 -0.55376 0.02744 -0.05985 Local ************************805613.90330 615.56942 25.33340 -236.34913 n-local 307.18345 307.29833 243.15832 -0.96377 -0.53288 -1.00682 augment 3335.56631 3336.19058 3451.79222 0.87710 -0.80041 -0.59777 Kinetic 9847.35306 9852.98646 10188.71418 23.46962 -6.64596 -3.89667 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69143 -39.62606 -26.68560 0.02228 0.00879 -0.02662 ------------------------------------------------------------------------------------- Total -65.64500 -64.81970 2.67903 -0.81986 -1.43263 -0.79849 in kB -34.00785 -33.58030 1.38789 -0.42473 -0.74218 -0.41366 external pressure = -22.07 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.831E+00 0.478E+00 0.287E+04 0.817E+00 -.460E+00 -.287E+04 0.137E-01 -.190E-01 -.100E+01 0.383E-04 0.128E-02 0.401E-01 -.335E+00 -.892E+00 0.287E+04 0.319E+00 0.910E+00 -.287E+04 0.167E-01 -.159E-01 -.102E+01 -.212E-03 0.528E-03 0.413E-01 -.311E+00 -.279E-01 0.287E+04 0.317E+00 0.489E-01 -.287E+04 -.424E-02 -.221E-01 -.103E+01 0.133E-02 0.197E-02 0.392E-01 0.408E+00 -.148E+01 0.287E+04 -.399E+00 0.150E+01 -.287E+04 -.115E-01 -.840E-02 -.105E+01 0.171E-02 0.858E-03 0.406E-01 0.476E+00 0.456E+00 0.287E+04 -.470E+00 -.489E+00 -.287E+04 -.106E-01 0.344E-01 -.104E+01 0.621E-03 -.172E-03 0.399E-01 -.517E+00 -.348E+00 0.287E+04 0.507E+00 0.324E+00 -.287E+04 0.982E-02 0.231E-01 -.109E+01 0.160E-02 -.324E-03 0.406E-01 -.989E+00 0.124E+01 0.287E+04 0.988E+00 -.124E+01 -.287E+04 0.218E-02 -.435E-02 -.107E+01 0.953E-03 0.693E-03 0.393E-01 0.394E+00 0.289E-01 0.287E+04 -.406E+00 -.175E-01 -.287E+04 0.184E-01 -.111E-01 -.103E+01 0.552E-03 -.102E-02 0.411E-01 0.304E+00 -.786E+00 0.287E+04 -.301E+00 0.805E+00 -.287E+04 -.844E-02 -.172E-01 -.106E+01 -.952E-04 -.336E-03 0.405E-01 0.241E+00 0.280E+00 0.287E+04 -.258E+00 -.246E+00 -.287E+04 0.137E-01 -.335E-01 -.104E+01 -.110E-02 0.235E-03 0.404E-01 -.513E+00 -.575E+00 0.287E+04 0.498E+00 0.574E+00 -.287E+04 0.154E-01 0.367E-03 -.104E+01 -.145E-02 -.553E-03 0.411E-01 0.793E+00 -.266E+00 0.287E+04 -.797E+00 0.297E+00 -.287E+04 -.633E-03 -.297E-01 -.107E+01 -.255E-03 0.114E-02 0.392E-01 -.268E+00 0.421E+00 0.287E+04 0.293E+00 -.443E+00 -.287E+04 -.250E-01 0.175E-01 -.107E+01 -.539E-03 -.825E-03 0.404E-01 -.586E-01 0.105E+01 0.287E+04 0.594E-01 -.106E+01 -.287E+04 0.110E-02 -.132E-02 -.102E+01 -.114E-03 -.558E-03 0.394E-01 0.211E+00 0.305E+00 0.287E+04 -.205E+00 -.325E+00 -.287E+04 -.507E-02 0.213E-01 -.101E+01 -.157E-02 -.161E-02 0.408E-01 0.669E+00 0.591E+00 0.287E+04 -.687E+00 -.598E+00 -.287E+04 0.185E-01 0.371E-02 -.996E+00 -.145E-02 -.128E-02 0.399E-01 0.541E+00 -.181E+01 0.106E+04 -.559E+00 0.180E+01 -.106E+04 0.178E-01 0.681E-02 -.362E+00 -.439E-03 0.157E-02 -.563E-01 -.248E+01 0.217E+00 0.107E+04 0.249E+01 -.196E+00 -.107E+04 -.111E-01 -.216E-01 -.378E+00 0.161E-02 0.102E-02 -.581E-01 -.323E+01 -.326E+01 0.106E+04 0.324E+01 0.327E+01 -.106E+04 0.279E-02 -.124E-01 -.399E+00 0.149E-02 0.325E-02 -.577E-01 0.450E+01 0.116E+01 0.106E+04 -.448E+01 -.116E+01 -.106E+04 -.175E-01 0.678E-03 -.362E+00 -.933E-03 -.372E-03 -.577E-01 0.140E+00 0.139E+01 0.106E+04 -.158E+00 -.137E+01 -.106E+04 0.215E-01 -.186E-01 -.358E+00 -.109E-02 -.257E-03 -.555E-01 0.423E+01 0.492E+01 0.106E+04 -.413E+01 -.487E+01 -.106E+04 -.826E-01 -.477E-01 -.475E+00 -.116E-02 -.307E-02 -.571E-01 -.136E+00 -.214E+01 0.107E+04 0.158E+00 0.218E+01 -.107E+04 -.142E-01 -.394E-01 -.327E+00 0.148E-02 0.115E-02 -.564E-01 0.372E+00 0.225E+01 0.106E+04 -.262E+00 -.220E+01 -.106E+04 -.103E+00 -.506E-01 -.473E+00 0.200E-02 -.162E-02 -.573E-01 -.471E+01 0.178E+00 0.107E+04 0.470E+01 -.139E+00 -.107E+04 0.168E-01 -.461E-01 -.388E+00 0.127E-02 0.320E-03 -.600E-01 -.432E+00 -.647E+01 0.107E+04 0.453E+00 0.643E+01 -.107E+04 -.264E-01 0.503E-01 -.422E+00 0.898E-03 0.358E-02 -.587E-01 0.277E+01 0.685E+00 0.107E+04 -.279E+01 -.698E+00 -.107E+04 0.284E-01 0.108E-01 -.300E+00 -.197E-02 -.125E-02 -.590E-01 0.301E+01 -.447E+01 0.107E+04 -.303E+01 0.442E+01 -.107E+04 0.195E-01 0.466E-01 -.363E+00 -.191E-02 0.163E-02 -.570E-01 -.413E+01 0.402E+01 0.107E+04 0.408E+01 -.399E+01 -.107E+04 0.456E-01 -.392E-01 -.435E+00 0.803E-03 -.187E-02 -.579E-01 0.137E+00 0.902E+00 0.106E+04 -.165E+00 -.896E+00 -.106E+04 0.298E-01 -.571E-02 -.402E+00 -.140E-02 -.102E-02 -.558E-01 -.837E-01 0.643E+01 0.107E+04 0.219E-01 -.643E+01 -.107E+04 0.661E-01 0.397E-02 -.345E+00 -.162E-02 -.335E-02 -.578E-01 -.334E+00 -.341E+01 0.106E+04 0.347E+00 0.338E+01 -.106E+04 -.147E-01 0.475E-01 -.427E+00 0.101E-02 0.277E-03 -.566E-01 0.138E+02 0.202E+02 -.753E+03 -.137E+02 -.201E+02 0.753E+03 -.142E+00 -.937E-01 0.525E-01 -.547E-02 -.627E-02 -.146E+00 0.170E+02 -.625E+01 -.743E+03 -.170E+02 0.624E+01 0.743E+03 -.529E-02 0.859E-02 0.288E+00 -.559E-02 0.124E-02 -.141E+00 0.124E+02 0.106E+02 -.783E+03 -.123E+02 -.106E+02 0.783E+03 -.101E+00 -.398E-01 0.191E+00 -.512E-03 -.296E-02 -.140E+00 0.248E+01 -.409E+01 -.768E+03 -.253E+01 0.407E+01 0.768E+03 0.577E-01 0.239E-01 0.416E+00 0.913E-03 0.266E-02 -.139E+00 0.215E+01 0.160E+02 -.775E+03 -.212E+01 -.160E+02 0.775E+03 -.384E-01 -.886E-02 0.389E+00 -.276E-02 -.608E-02 -.142E+00 -.386E+01 -.481E+01 -.780E+03 0.387E+01 0.482E+01 0.779E+03 -.617E-02 -.125E-01 0.443E+00 0.153E-02 0.319E-02 -.138E+00 0.373E+01 0.681E+01 -.778E+03 -.375E+01 -.686E+01 0.778E+03 0.233E-01 0.623E-01 0.435E+00 -.400E-03 -.206E-02 -.139E+00 0.739E+01 -.627E+01 -.771E+03 -.737E+01 0.631E+01 0.770E+03 -.174E-01 -.465E-01 0.445E+00 -.284E-02 0.144E-02 -.138E+00 -.177E+02 -.895E+01 -.759E+03 0.177E+02 0.891E+01 0.759E+03 0.731E-01 0.352E-01 0.294E+00 0.589E-02 0.487E-02 -.146E+00 -.129E+02 0.158E+02 -.742E+03 0.129E+02 -.159E+02 0.742E+03 -.150E-01 0.453E-01 0.340E+00 0.867E-03 -.527E-02 -.149E+00 -.278E+01 -.123E+02 -.725E+03 0.284E+01 0.123E+02 0.725E+03 -.752E-01 0.135E-02 0.222E+00 -.113E-02 0.341E-02 -.148E+00 -.112E+02 0.662E+01 -.768E+03 0.112E+02 -.668E+01 0.768E+03 0.309E-01 0.530E-01 0.479E+00 0.498E-02 -.215E-02 -.142E+00 -.749E+01 -.178E+02 -.765E+03 0.747E+01 0.178E+02 0.765E+03 0.262E-01 0.301E-01 0.451E+00 0.321E-02 0.705E-02 -.141E+00 -.202E+01 -.198E+01 -.781E+03 0.201E+01 0.199E+01 0.781E+03 0.309E-01 0.801E-03 0.405E+00 0.253E-02 -.206E-03 -.139E+00 0.389E+01 -.196E+02 -.758E+03 -.391E+01 0.197E+02 0.758E+03 0.247E-01 -.309E-01 0.425E+00 -.188E-02 0.507E-02 -.141E+00 -.410E+01 0.673E+01 -.779E+03 0.410E+01 -.670E+01 0.779E+03 0.646E-02 -.312E-01 0.396E+00 0.661E-03 -.413E-02 -.141E+00 0.866E+01 0.568E+02 -.237E+04 -.909E+01 -.575E+02 0.237E+04 0.425E+00 0.786E+00 0.285E+01 -.116E-01 -.632E-02 -.234E+00 0.260E+02 0.684E+02 -.260E+04 -.260E+02 -.687E+02 0.260E+04 0.255E-01 0.345E+00 0.941E+00 -.140E-01 -.197E-01 -.195E+00 0.775E+02 0.583E+02 -.250E+04 -.781E+02 -.590E+02 0.250E+04 0.665E+00 0.743E+00 0.261E+01 -.215E-01 -.432E-02 -.193E+00 -.197E+02 0.723E+02 -.259E+04 0.198E+02 -.724E+02 0.259E+04 -.998E-01 0.145E+00 0.617E+00 0.403E-02 -.267E-01 -.204E+00 0.244E+02 -.883E+02 -.247E+04 -.241E+02 0.892E+02 0.246E+04 -.289E+00 -.864E+00 0.137E+01 -.159E-01 0.173E-01 -.198E+00 0.958E+01 -.239E+02 -.263E+04 -.964E+01 0.239E+02 0.263E+04 0.687E-01 -.417E-01 0.823E+00 -.307E-02 -.119E-02 -.177E+00 0.507E+02 -.362E+02 -.257E+04 -.510E+02 0.365E+02 0.257E+04 0.314E+00 -.227E+00 0.103E+01 -.796E-02 0.551E-02 -.175E+00 0.641E+01 0.927E+01 -.264E+04 -.642E+01 -.926E+01 0.264E+04 0.142E-01 -.411E-02 0.936E+00 -.178E-02 -.776E-02 -.177E+00 0.175E+02 0.229E+02 -.263E+04 -.175E+02 -.230E+02 0.263E+04 0.485E-01 0.187E+00 0.994E+00 -.251E-02 -.422E-02 -.175E+00 0.578E+01 0.136E+02 -.262E+04 -.592E+01 -.136E+02 0.262E+04 0.143E+00 0.207E-01 0.100E+01 0.884E-02 -.741E-03 -.179E+00 -.244E+02 0.211E+02 -.263E+04 0.244E+02 -.212E+02 0.263E+04 0.397E-01 0.324E-01 0.900E+00 0.127E-01 -.962E-02 -.182E+00 -.819E+02 0.224E+02 -.253E+04 0.824E+02 -.224E+02 0.253E+04 -.400E+00 0.937E-01 0.570E+00 0.247E-01 -.183E-02 -.215E+00 -.124E+02 -.204E+02 -.263E+04 0.124E+02 0.204E+02 0.263E+04 0.700E-02 0.572E-01 0.908E+00 0.369E-02 0.690E-02 -.177E+00 -.476E+02 -.859E+02 -.252E+04 0.480E+02 0.863E+02 0.252E+04 -.381E+00 -.344E+00 0.121E+00 0.105E-01 0.257E-01 -.208E+00 -.394E+01 -.513E+02 -.262E+04 0.400E+01 0.514E+02 0.262E+04 -.697E-01 0.933E-02 0.864E+00 0.120E-02 0.137E-01 -.179E+00 -.342E+02 -.308E+02 -.262E+04 0.342E+02 0.307E+02 0.262E+04 0.126E+00 0.584E-01 0.904E+00 0.146E-01 0.123E-01 -.183E+00 -.617E+02 0.774E+02 -.295E+03 0.676E+02 -.843E+02 0.296E+03 -.547E+01 0.653E+01 -.741E+00 0.602E-02 -.507E-02 -.451E-01 -.555E+02 -.797E+02 -.292E+03 0.597E+02 0.861E+02 0.291E+03 -.423E+01 -.644E+01 0.846E+00 0.468E-02 0.113E-01 -.351E-01 -.395E+02 0.233E+02 -.311E+03 0.469E+02 -.256E+02 0.312E+03 -.754E+01 0.235E+01 -.120E+01 -.155E-01 0.296E-02 -.321E-01 0.196E+02 -.935E+02 -.317E+03 -.198E+02 0.101E+03 0.318E+03 0.112E+00 -.799E+01 -.879E+00 -.916E-02 0.535E-02 -.210E-01 0.125E+01 0.704E+01 -.175E+04 -.416E+02 -.679E+01 0.175E+04 0.398E+02 -.312E+00 -.215E+01 -.122E-02 0.308E-01 -.273E+00 0.175E+03 0.166E+02 -.185E+04 -.211E+03 -.432E+02 0.184E+04 0.352E+02 0.265E+02 0.601E+01 -.671E-01 0.137E-01 -.139E+00 -.316E+03 0.567E+02 -.156E+04 0.363E+03 -.598E+02 0.154E+04 -.474E+02 0.354E+01 0.119E+02 0.223E+00 -.481E-02 -.108E+00 0.163E+03 -.225E+03 -.158E+04 -.194E+03 0.266E+03 0.158E+04 0.312E+02 -.398E+02 0.471E+00 -.134E+00 0.190E+00 -.443E-01 0.635E+02 0.215E+03 -.163E+04 -.681E+02 -.223E+03 0.164E+04 0.457E+01 0.692E+01 -.304E+01 -.134E-01 -.291E-01 -.266E-01 ----------------------------------------------------------------------------------------------- -.468E+02 0.764E+01 -.516E+01 0.114E-12 -.142E-12 -.200E-10 0.468E+02 -.786E+01 0.115E+02 -.467E-02 0.214E+00 -.632E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01453 6.37165 0.02063 -0.000146 -0.000358 -0.013960 9.62957 8.77063 0.01498 0.000480 0.002818 -0.017306 8.24529 6.37204 0.02318 0.002727 0.000999 -0.019751 6.85815 8.77159 0.01869 -0.000881 0.003799 -0.014325 12.40243 3.96884 0.02285 -0.003963 0.002140 -0.015430 11.01699 1.56934 0.02424 0.001868 -0.001195 -0.004493 9.63064 3.97052 0.02035 0.002311 -0.001338 -0.010214 2.70147 1.57208 0.02142 0.006942 -0.000791 -0.001948 15.17344 8.77174 0.02286 -0.004762 0.001062 -0.021174 13.78555 6.37107 0.02070 -0.004136 0.000932 -0.023977 12.40092 8.77044 0.01958 -0.000810 -0.001248 -0.017115 5.47290 6.37163 0.02236 -0.004965 0.003254 -0.032226 8.24465 1.56832 0.02255 -0.000219 -0.005193 -0.009238 6.85889 3.96969 0.02154 0.001710 -0.004213 -0.029094 5.47115 1.56889 0.02385 -0.001183 -0.000329 -0.003751 4.08561 3.96920 0.02253 -0.000634 -0.004176 -0.009719 12.40058 7.16742 2.31391 0.000051 -0.000775 0.003001 11.01610 4.76771 2.31395 0.005820 0.001048 0.002170 9.63083 7.16900 2.31769 0.007922 0.002029 -0.005404 13.79004 4.76640 2.31774 0.000752 0.000533 -0.000016 11.01573 9.56862 2.31431 0.002617 -0.002981 0.005736 4.09208 2.37196 2.32704 0.016067 0.003977 0.027964 8.24685 9.57107 2.30920 0.008882 0.002549 0.005890 12.41085 2.37104 2.32341 0.009644 -0.001953 -0.000829 8.24454 4.76712 2.31506 0.008946 -0.006419 -0.022732 6.86017 7.16768 2.31408 -0.003985 0.006588 -0.032932 5.47335 4.76675 2.31320 0.003117 -0.002420 -0.009687 15.17254 7.16565 2.31169 -0.001943 0.000018 -0.012314 9.63105 2.36852 2.31649 0.003854 -0.008277 -0.008394 13.78629 9.57012 2.31722 0.000019 -0.001552 0.005003 6.85622 2.36940 2.31721 0.002632 -0.001679 0.007065 16.56085 9.56879 2.31710 -0.000698 0.009871 -0.006137 5.47761 3.16687 4.58506 0.008769 0.013907 0.012092 4.08644 5.56525 4.56416 -0.000598 0.001157 -0.040595 2.71065 3.16556 4.59398 0.009018 0.004685 -0.010545 12.39611 5.56035 4.56821 0.011201 0.002950 -0.002965 6.86012 0.76527 4.57786 -0.013351 -0.002918 -0.001263 11.01683 7.96457 4.57195 0.002451 0.003306 -0.000629 4.08646 0.76031 4.57338 0.004779 0.012259 0.009200 13.78895 7.97072 4.56557 0.004383 0.002332 -0.006235 9.62991 5.55947 4.57726 0.031315 0.001839 -0.057411 8.25054 3.15603 4.56764 0.010977 0.001383 -0.026655 6.86796 5.56703 4.56045 -0.008683 0.014241 -0.062461 11.02022 3.15911 4.57048 0.028281 -0.016730 -0.023547 8.24320 7.96817 4.56838 0.002211 0.056583 -0.060831 1.31657 0.76576 4.57289 0.017108 0.010277 0.012608 5.47266 7.97403 4.56329 -0.001329 0.027623 -0.041275 9.63167 0.76636 4.57695 0.011188 -0.002422 -0.005797 6.86053 3.95134 6.82372 -0.022428 0.042902 -0.086012 5.46812 1.54122 6.87523 -0.007250 0.006970 0.024962 4.06779 3.97246 6.87944 -0.020347 0.026407 0.020032 8.24987 1.54890 6.88785 -0.006632 0.012162 -0.046918 5.48338 6.39114 6.81605 0.001249 0.042448 -0.065535 15.17094 8.76534 6.87627 0.010067 0.005744 0.003723 13.76894 6.37451 6.84213 0.004686 0.017814 0.000728 12.39929 8.76084 6.87258 0.003873 -0.000870 0.018985 2.69885 1.54936 6.87596 0.000685 0.021788 0.029338 12.39255 3.95816 6.87580 0.018241 0.012177 0.010905 11.01685 1.55560 6.87498 0.015444 0.004353 0.020831 9.65203 3.95420 6.86815 0.043023 0.012327 -0.115439 9.63075 8.75659 6.87314 0.021978 0.052190 0.018270 8.26971 6.38214 6.86547 0.013512 0.057480 -0.129302 6.86509 8.76470 6.87322 -0.009400 0.032167 0.005081 11.01264 6.35747 6.87576 0.043700 0.027479 0.013316 8.04549 3.72837 9.23960 0.468239 -0.362372 -0.259429 7.96882 5.26899 9.04510 -0.074173 0.003508 -0.162375 5.53338 4.66990 9.41040 -0.170000 0.057162 -0.113466 4.61000 5.91155 9.36420 -0.163197 -0.183150 -0.113212 7.41036 4.45660 9.15369 -0.612050 -0.030556 -0.206817 4.59625 4.93478 9.25894 0.093575 -0.067052 0.432927 8.80565 4.01223 11.27758 0.094583 0.469559 0.437204 6.58185 5.21895 11.62617 0.082472 0.910760 0.267002 7.40372 4.04324 11.65713 -0.005609 -1.298591 0.586851 ----------------------------------------------------------------------------------- total drift: 0.000699 -0.002650 0.005094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7848555247 eV energy without entropy= -454.7854655644 energy(sigma->0) = -454.78505887 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.215 7.201 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.202 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.214 7.203 7.791 14 0.376 0.214 7.202 7.792 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 0.366 0.273 7.197 7.836 19 0.365 0.273 7.197 7.835 20 0.366 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.835 24 0.365 0.273 7.196 7.835 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.198 7.837 27 0.365 0.274 7.198 7.838 28 0.365 0.274 7.198 7.837 29 0.365 0.274 7.197 7.836 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.274 7.195 7.834 33 0.367 0.277 7.189 7.833 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.191 7.832 36 0.365 0.273 7.197 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.366 0.273 7.198 7.837 42 0.367 0.275 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.201 7.839 46 0.366 0.274 7.197 7.837 47 0.367 0.275 7.196 7.838 48 0.366 0.273 7.199 7.838 49 0.362 0.228 7.206 7.796 50 0.374 0.213 7.209 7.795 51 0.357 0.213 7.205 7.775 52 0.375 0.214 7.208 7.797 53 0.374 0.218 7.220 7.812 54 0.376 0.216 7.202 7.794 55 0.377 0.216 7.209 7.802 56 0.376 0.216 7.200 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.214 7.808 61 0.377 0.218 7.199 7.794 62 0.381 0.219 7.219 7.819 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.201 7.795 65 1.175 0.656 0.369 2.199 66 1.142 0.626 0.345 2.113 67 1.164 0.656 0.348 2.168 68 1.168 0.622 0.347 2.136 69 0.148 0.643 0.000 0.791 70 0.148 0.638 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.625 0.000 0.781 73 0.522 0.697 0.117 1.336 -------------------------------------------------- tot 29.47 21.43 462.37 513.27 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 0.000 2 -0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 -0.000 -0.000 0.000 0.000 6 -0.000 -0.000 0.000 0.000 7 -0.000 -0.000 0.000 0.000 8 -0.000 -0.000 0.000 0.000 9 -0.000 -0.000 0.000 0.000 10 -0.000 -0.000 0.000 0.000 11 -0.000 -0.000 0.000 0.000 12 -0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 -0.000 -0.000 0.000 0.000 15 -0.000 -0.000 0.000 0.000 16 -0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 -0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 -0.000 -0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 -0.000 -0.000 0.000 0.000 23 -0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 0.000 25 -0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 -0.000 -0.000 0.000 0.000 31 -0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.000 0.000 33 0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 -0.000 -0.000 50 0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 0.000 0.000 -0.000 -0.000 66 0.000 -0.000 -0.000 -0.000 67 0.000 0.000 -0.000 -0.000 68 -0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 0.01 0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6553.600 User time (sec): 5089.392 System time (sec): 1464.207 Elapsed time (sec): 6560.814 Maximum memory used (kb): 221012. Average memory used (kb): N/A Minor page faults: 189652 Major page faults: 0 Voluntary context switches: 3347