vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 11:29:51 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.81 5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.80 6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 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 10 2.77 11 2.77 32 2.80 30 2.80 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.81 11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 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 2.80 26 2.80 27 2.80 13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.412 0.164 0.001- 11 2.77 16 2.77 8 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80 22 2.80 17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.746 0.497 0.080- 36 2.76 17 2.77 44 2.77 41 2.77 29 2.77 24 2.77 19 2.77 20 2.77 25 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77 18 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.81 21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.247 0.080- 31 2.76 33 2.76 24 2.77 27 2.77 39 2.77 20 2.77 35 2.77 21 2.77 23 2.77 16 2.80 15 2.80 8 2.81 23 0.246 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77 26 2.78 8 2.80 2 2.80 4 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 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 14 2.80 3 2.80 7 2.80 26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.77 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 33 2.77 16 2.80 14 2.80 12 2.80 28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.76 31 2.77 43 2.77 34 2.77 27 2.77 37 2.77 42 2.77 39 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78 20 2.78 44 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 61 2.79 56 2.79 64 2.80 39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 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 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.80 42 0.580 0.329 0.157- 29 2.76 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.77 33 2.77 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.76 41 2.76 27 2.76 26 2.77 53 2.77 45 2.77 33 2.77 42 2.77 34 2.78 49 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 23 2.77 38 2.77 41 2.78 63 2.79 61 2.79 62 2.82 46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.079 0.830 0.157- 53 2.76 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77 34 2.77 43 2.78 63 2.80 54 2.80 48 0.829 0.080 0.158- 42 2.76 30 2.77 37 2.77 32 2.77 44 2.77 40 2.77 29 2.77 47 2.77 46 2.77 59 2.79 54 2.80 52 2.81 49 0.414 0.411 0.235- 65 2.69 33 2.76 42 2.76 52 2.76 60 2.77 50 2.78 43 2.78 62 2.79 51 2.79 53 2.80 50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80 33 2.80 51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81 34 2.81 52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81 42 2.82 53 0.163 0.665 0.235- 63 2.74 68 2.75 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80 49 2.80 55 2.81 54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.80 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79 53 2.81 56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 52 2.77 61 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79 39 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79 36 2.80 59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 49 2.77 52 2.78 62 2.78 44 2.80 41 2.80 42 2.81 61 0.413 0.912 0.236- 62 2.75 63 2.76 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.414 0.663 0.237- 66 2.48 64 2.75 61 2.75 53 2.77 63 2.77 60 2.78 49 2.79 41 2.80 45 2.82 43 2.82 63 0.163 0.913 0.236- 53 2.74 57 2.76 61 2.76 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80 46 2.80 64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.527 0.385 0.319- 69 0.98 66 1.57 49 2.69 66 0.441 0.547 0.313- 69 0.96 65 1.57 62 2.48 67 0.257 0.482 0.324- 70 0.98 68 1.56 68 0.107 0.612 0.322- 70 0.98 67 1.56 53 2.75 69 0.433 0.466 0.317- 66 0.96 65 0.98 70 0.159 0.512 0.317- 68 0.98 67 0.98 71 0.583 0.422 0.388- 72 0.321 0.546 0.399- 73 0.454 0.424 0.400- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 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) 0.661916640 0.663738760 0.000637160 0.412078700 0.913535020 0.000504980 0.412087820 0.663705360 0.000713490 0.162043710 0.913690650 0.000561130 0.912165950 0.413484620 0.000706480 0.912104100 0.163612590 0.000666600 0.662088230 0.413630310 0.000586920 0.161935430 0.163792470 0.000654750 0.912024800 0.913708250 0.000708180 0.911927050 0.663692560 0.000673150 0.662016360 0.913594230 0.000612490 0.162064780 0.663680620 0.000727650 0.662165360 0.163511200 0.000649010 0.412125420 0.413597300 0.000714710 0.412067220 0.163566920 0.000713260 0.162040550 0.413576120 0.000664410 0.745517890 0.746621370 0.079716990 0.745644590 0.496715100 0.079666510 0.495488860 0.746804190 0.079862770 0.995913670 0.496629840 0.079911230 0.495396240 0.996749130 0.079706230 0.245493080 0.247244770 0.080011910 0.245519060 0.997029820 0.079536950 0.996078750 0.247259420 0.080044710 0.495277000 0.496865170 0.079784230 0.245602620 0.746636440 0.079811210 0.245401880 0.496712760 0.079853490 0.995727880 0.746305530 0.079733550 0.745552970 0.246827340 0.079757170 0.745427270 0.996832120 0.079785420 0.494956120 0.247041190 0.079813760 0.995732500 0.996541750 0.079796310 0.329056930 0.329870310 0.157723470 0.079021020 0.579784620 0.157277060 0.080016500 0.329967250 0.158189020 0.828859280 0.579278370 0.157257150 0.579265470 0.079887510 0.157479480 0.579124360 0.829605790 0.157341360 0.329217480 0.079338650 0.157349610 0.828937590 0.830097600 0.157163550 0.579175940 0.579149510 0.157561070 0.579638860 0.329123400 0.157289700 0.329715720 0.579503350 0.157316920 0.829309710 0.329402670 0.157362230 0.328932260 0.829703510 0.157329790 0.078922270 0.079790270 0.157293840 0.078851180 0.830046390 0.157242370 0.828871790 0.079909870 0.157513530 0.414211940 0.411009390 0.235084790 0.413383890 0.160908380 0.236309000 0.161097220 0.413682500 0.236804020 0.663388360 0.161882010 0.237112010 0.162656720 0.665222830 0.234866780 0.912139600 0.912908980 0.236422150 0.910327920 0.663772910 0.235410970 0.662507810 0.912475520 0.236295450 0.163034780 0.161143340 0.236356890 0.911759230 0.412222750 0.236384170 0.912771530 0.162118140 0.236354060 0.663971640 0.411977950 0.236649420 0.412976020 0.911672400 0.236318100 0.413698980 0.662861390 0.237104440 0.163169970 0.912513340 0.236321970 0.662359310 0.662060290 0.236403430 0.527400200 0.384932000 0.319122400 0.441420830 0.546860040 0.312624310 0.257029020 0.482366280 0.323970320 0.107439130 0.612276090 0.322367570 0.432870370 0.465679870 0.317246360 0.159168810 0.511727320 0.317313470 0.583404670 0.422445820 0.388439840 0.321101410 0.546025700 0.398591530 0.454375970 0.424182210 0.399930970 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) 0.66191664 0.66373876 0.00063716 0.41207870 0.91353502 0.00050498 0.41208782 0.66370536 0.00071349 0.16204371 0.91369065 0.00056113 0.91216595 0.41348462 0.00070648 0.91210410 0.16361259 0.00066660 0.66208823 0.41363031 0.00058692 0.16193543 0.16379247 0.00065475 0.91202480 0.91370825 0.00070818 0.91192705 0.66369256 0.00067315 0.66201636 0.91359423 0.00061249 0.16206478 0.66368062 0.00072765 0.66216536 0.16351120 0.00064901 0.41212542 0.41359730 0.00071471 0.41206722 0.16356692 0.00071326 0.16204055 0.41357612 0.00066441 0.74551789 0.74662137 0.07971699 0.74564459 0.49671510 0.07966651 0.49548886 0.74680419 0.07986277 0.99591367 0.49662984 0.07991123 0.49539624 0.99674913 0.07970623 0.24549308 0.24724477 0.08001191 0.24551906 0.99702982 0.07953695 0.99607875 0.24725942 0.08004471 0.49527700 0.49686517 0.07978423 0.24560262 0.74663644 0.07981121 0.24540188 0.49671276 0.07985349 0.99572788 0.74630553 0.07973355 0.74555297 0.24682734 0.07975717 0.74542727 0.99683212 0.07978542 0.49495612 0.24704119 0.07981376 0.99573250 0.99654175 0.07979631 0.32905693 0.32987031 0.15772347 0.07902102 0.57978462 0.15727706 0.08001650 0.32996725 0.15818902 0.82885928 0.57927837 0.15725715 0.57926547 0.07988751 0.15747948 0.57912436 0.82960579 0.15734136 0.32921748 0.07933865 0.15734961 0.82893759 0.83009760 0.15716355 0.57917594 0.57914951 0.15756107 0.57963886 0.32912340 0.15728970 0.32971572 0.57950335 0.15731692 0.82930971 0.32940267 0.15736223 0.32893226 0.82970351 0.15732979 0.07892227 0.07979027 0.15729384 0.07885118 0.83004639 0.15724237 0.82887179 0.07990987 0.15751353 0.41421194 0.41100939 0.23508479 0.41338389 0.16090838 0.23630900 0.16109722 0.41368250 0.23680402 0.66338836 0.16188201 0.23711201 0.16265672 0.66522283 0.23486678 0.91213960 0.91290898 0.23642215 0.91032792 0.66377291 0.23541097 0.66250781 0.91247552 0.23629545 0.16303478 0.16114334 0.23635689 0.91175923 0.41222275 0.23638417 0.91277153 0.16211814 0.23635406 0.66397164 0.41197795 0.23664942 0.41297602 0.91167240 0.23631810 0.41369898 0.66286139 0.23710444 0.16316997 0.91251334 0.23632197 0.66235931 0.66206029 0.23640343 0.52740020 0.38493200 0.31912240 0.44142083 0.54686004 0.31262431 0.25702902 0.48236628 0.32397032 0.10743913 0.61227609 0.32236757 0.43287037 0.46567987 0.31724636 0.15916881 0.51172732 0.31731347 0.58340467 0.42244582 0.38843984 0.32110141 0.54602570 0.39859153 0.45437597 0.42418221 0.39993097 position of ions in cartesian coordinates (Angst): 11.01800534 6.37291197 0.01851103 9.63281019 8.77133989 0.01467089 8.24799322 6.37259128 0.02072861 6.86156017 8.77283418 0.01630218 12.40522307 3.97008770 0.02052495 11.01938439 1.57093226 0.01936634 9.63344420 3.97148654 0.01705144 2.70333707 1.57265939 0.01902207 15.17662253 8.77300317 0.02057434 13.78958946 6.37246838 0.01955663 12.40417208 8.77190840 0.01779431 5.47587582 6.37235374 0.02113999 8.24777671 1.56995876 0.01885531 6.86194872 3.97116960 0.02076405 5.47527270 1.57049376 0.02072192 4.08916555 3.97096624 0.01930271 12.40433953 7.16871238 2.31597079 11.02040148 4.76922819 2.31450423 9.63330631 7.17046773 2.32020605 13.79463692 4.76840957 2.32161393 11.01783657 9.57032321 2.31565819 4.09234592 2.37392970 2.32453893 8.24902943 9.57301827 2.31074020 12.41409485 2.37407036 2.32549185 8.24543313 4.77066910 2.31792428 6.86191283 7.16885708 2.31870811 5.47424797 4.76920572 2.31993645 15.17664164 7.16567983 2.31645190 9.63414555 2.36992173 2.31713812 13.79036546 9.57112004 2.31795885 6.85698898 2.37197502 2.31878219 16.56386468 9.56833205 2.31827523 5.47684041 3.16726184 4.58224715 4.09010479 5.56682323 4.56927786 2.71629163 3.16819261 4.59577250 12.40067967 5.56196245 4.56869943 6.86511029 0.76704285 4.57515865 11.01957115 7.96549032 4.57114593 4.08981083 0.76177295 4.57138561 13.79195160 7.97021245 4.56598012 9.63175130 5.56072519 4.57752903 8.25087656 3.16009036 4.56964508 6.86797247 5.56412260 4.57043589 11.02050025 3.16277178 4.57175225 8.24625825 7.96642859 4.57080979 1.31731658 0.76610919 4.56976536 5.47553524 7.96972076 4.56827003 9.63259436 0.76725754 4.57614788 6.87073581 3.94632168 6.82978004 5.47513301 1.54496769 6.86534630 4.07929665 3.97198765 6.87972782 8.25230465 1.55431604 6.88867567 5.49098776 6.38716132 6.82344633 15.17346459 8.76532895 6.86863358 13.77230548 6.37323986 6.83925636 12.40341922 8.76116707 6.86495264 2.70084013 1.54722367 6.86673762 12.39371869 3.95797180 6.86753017 11.01849971 1.55658325 6.86665540 9.64516561 3.95562135 6.87523632 9.63243334 8.75345588 6.86561067 8.26117749 6.36448787 6.88845575 6.86752054 8.76153020 6.86572311 11.01360866 6.35679608 6.86808972 7.98108395 3.69593867 9.27127527 7.92547923 5.25069667 9.08249008 5.52362791 4.63145747 9.41211903 4.58528833 5.87879126 9.36555528 7.38066298 4.47124230 9.21677178 4.60142306 4.91336857 9.21872149 8.80995583 4.05612899 11.28511406 6.58688482 5.24268572 11.58004513 7.38905322 4.07280100 11.61895909 -------------------------------------------------------------------------------------------------------- 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 4648 (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) : 0.4230218E+04 (-0.2538843E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14428.345781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003036 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530731 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403602.46103228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02997886 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00001868 eigenvalues EBANDS = 2468.61152339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.21779547 eV energy without entropy = 4230.21781416 energy(sigma->0) = 4230.21780170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4333468E+04 (-0.3929232E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14428.345781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003036 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530731 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403602.46103228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02997886 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00219125 eigenvalues EBANDS = -1864.85872253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.25024052 eV energy without entropy = -103.25243177 energy(sigma->0) = -103.25097094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3232631E+03 (-0.3020338E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14428.345781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003036 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530731 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403602.46103228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02997886 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00932747 eigenvalues EBANDS = -2188.12894291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.51332468 eV energy without entropy = -426.52265215 energy(sigma->0) = -426.51643384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8550773E+01 (-0.8450598E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14428.345781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003036 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530731 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403602.46103228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02997886 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01143021 eigenvalues EBANDS = -2196.68181898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06409801 eV energy without entropy = -435.07552822 energy(sigma->0) = -435.06790808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2898897E+00 (-0.2891566E+00) number of electron 674.0000012 magnetization 69.8792933 augmentation part 188.3913524 magnetization 53.5887587 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14428.345781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10027E+02 rms(broyden)= 0.10026E+02 rms(prec ) = 0.10101E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530731 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403602.46103228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02997886 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01152583 eigenvalues EBANDS = -2196.97180434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.35398775 eV energy without entropy = -435.36551358 energy(sigma->0) = -435.35782970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.4733932E+02 (-0.1106438E+02) number of electron 674.0000013 magnetization 67.0394015 augmentation part 199.4064892 magnetization 50.2578675 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.733118 electrons x Angstroem Tr[quadrupol] -14414.933020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015723 eV added-field ion interaction 8.364849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71921E+01 rms(broyden)= 0.71915E+01 rms(prec ) = 0.76614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 0.9298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.00139694 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -402765.50973496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25515770 PAW double counting = 52138.14824103 -50430.06454459 entropy T*S EENTRO = 0.01913697 eigenvalues EBANDS = -2909.39443197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.01466572 eV energy without entropy = -388.03380268 energy(sigma->0) = -388.02104470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.3778064E+03 (-0.4028632E+02) number of electron 674.0000011 magnetization 65.4692381 augmentation part 182.6721159 magnetization 46.4075740 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.194452 electrons x Angstroem Tr[quadrupol] -14434.234819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.122545 eV added-field ion interaction -126.123973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14436E+02 rms(broyden)= 0.14436E+02 rms(prec ) = 0.19180E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6275 1.0959 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1226.40575312 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403617.03743798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48500377 PAW double counting = 56265.39282008 -54591.76663168 entropy T*S EENTRO = 0.00384176 eigenvalues EBANDS = -2257.83452833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -765.82106611 eV energy without entropy = -765.82490786 energy(sigma->0) = -765.82234669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10055 total energy-change (2. order) : 0.2680543E+03 (-0.1098107E+02) number of electron 674.0000013 magnetization 62.7478325 augmentation part 196.1864094 magnetization 50.2661729 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.246637 electrons x Angstroem Tr[quadrupol] -14433.212968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147660 eV added-field ion interaction 65.852609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90983E+01 rms(broyden)= 0.90980E+01 rms(prec ) = 0.10334E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 1.4183 0.3316 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.35721950 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403364.72475774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48063189 PAW double counting = 58289.80025452 -56640.87059010 entropy T*S EENTRO = -0.00907354 eigenvalues EBANDS = -2410.33059669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.76679898 eV energy without entropy = -497.75772544 energy(sigma->0) = -497.76377447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.8488811E+02 (-0.6854010E+01) number of electron 674.0000013 magnetization 60.2788390 augmentation part 200.5271881 magnetization 49.1528703 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.415133 electrons x Angstroem Tr[quadrupol] -14412.554788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005042 eV added-field ion interaction -8.452440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55559E+01 rms(broyden)= 0.55556E+01 rms(prec ) = 0.73403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.7060 0.6232 0.3889 0.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.19478874 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -402748.96367355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.27223564 PAW double counting = 60979.36097739 -59358.95187176 entropy T*S EENTRO = -0.01393631 eigenvalues EBANDS = -2843.30732381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87869052 eV energy without entropy = -412.86475420 energy(sigma->0) = -412.87404508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) : 0.3227419E+02 (-0.3963572E+01) number of electron 674.0000013 magnetization 58.4160897 augmentation part 200.3018143 magnetization 43.3351364 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.757460 electrons x Angstroem Tr[quadrupol] -14432.862498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.090359 eV added-field ion interaction -46.270453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36269E+01 rms(broyden)= 0.36266E+01 rms(prec ) = 0.49884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7045 1.8923 0.5421 0.5421 0.4185 0.1274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.29145935 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403254.68261258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.53478387 PAW double counting = 61405.59349779 -59778.45839265 entropy T*S EENTRO = 0.00995703 eigenvalues EBANDS = -2277.42330347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.60449749 eV energy without entropy = -380.61445451 energy(sigma->0) = -380.60781650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.1207745E+02 (-0.2293645E+01) number of electron 674.0000013 magnetization 56.6283003 augmentation part 200.2492900 magnetization 40.5955412 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.202479 electrons x Angstroem Tr[quadrupol] -14440.885778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001199 eV added-field ion interaction 7.143231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48199E+01 rms(broyden)= 0.48193E+01 rms(prec ) = 0.63825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6873 2.1926 0.7177 0.4332 0.4332 0.1293 0.2178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.79430242 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403404.88179553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.57368632 PAW double counting = 61964.24318613 -60340.02081695 entropy T*S EENTRO = -0.01570614 eigenvalues EBANDS = -2189.90491880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.68194938 eV energy without entropy = -392.66624324 energy(sigma->0) = -392.67671400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9925 total energy-change (2. order) : 0.1672033E+02 (-0.7062594E+00) number of electron 674.0000013 magnetization 55.9375984 augmentation part 200.5220643 magnetization 40.7415670 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.386714 electrons x Angstroem Tr[quadrupol] -14435.299332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004375 eV added-field ion interaction 13.642843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29235E+01 rms(broyden)= 0.29234E+01 rms(prec ) = 0.36417E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 1.9777 0.6957 0.6957 0.3964 0.3964 0.1286 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.29073896 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403296.30545156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32785973 PAW double counting = 62770.63294165 -61155.58953126 entropy T*S EENTRO = -0.00143921 eigenvalues EBANDS = -2277.84685503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.96162355 eV energy without entropy = -375.96018435 energy(sigma->0) = -375.96114382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.1978405E+01 (-0.3247409E+00) number of electron 674.0000013 magnetization 55.0971972 augmentation part 201.1115835 magnetization 39.0973941 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.460256 electrons x Angstroem Tr[quadrupol] -14430.557440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006197 eV added-field ion interaction 12.117638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23837E+01 rms(broyden)= 0.23836E+01 rms(prec ) = 0.31066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 2.0388 0.5837 0.5837 0.5779 0.3745 0.3745 0.1288 0.2319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.76371130 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403178.04628638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13751708 PAW double counting = 62298.36283513 -60678.96581375 entropy T*S EENTRO = 0.00376687 eigenvalues EBANDS = -2396.76906209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.98321868 eV energy without entropy = -373.98698555 energy(sigma->0) = -373.98447431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.4044151E+00 (-0.1577656E+00) number of electron 674.0000013 magnetization 53.8215633 augmentation part 201.0926788 magnetization 38.0265386 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.407117 electrons x Angstroem Tr[quadrupol] -14427.457374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004849 eV added-field ion interaction 14.362615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14361E+01 rms(broyden)= 0.14361E+01 rms(prec ) = 0.16059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5951 2.0874 0.6791 0.6791 0.5953 0.3565 0.3565 0.1288 0.2253 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.01003726 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403113.53219603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.43343433 PAW double counting = 62412.43472998 -60793.97609171 entropy T*S EENTRO = -0.01301153 eigenvalues EBANDS = -2459.46581906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.57880359 eV energy without entropy = -373.56579206 energy(sigma->0) = -373.57446641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10412 total energy-change (2. order) :-0.3679565E+01 (-0.1099652E+00) number of electron 674.0000013 magnetization 51.5797409 augmentation part 201.1231990 magnetization 35.8098921 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.365946 electrons x Angstroem Tr[quadrupol] -14424.584632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003918 eV added-field ion interaction 10.726480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13484E+01 rms(broyden)= 0.13483E+01 rms(prec ) = 0.15586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6223 2.0345 0.7720 0.7720 0.6617 0.6617 0.3731 0.3731 0.1288 0.2299 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37483314 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403072.93123554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.26021331 PAW double counting = 62615.50269405 -60998.73488950 entropy T*S EENTRO = -0.00812755 eigenvalues EBANDS = -2495.25196936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.25836829 eV energy without entropy = -377.25024074 energy(sigma->0) = -377.25565911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10802 total energy-change (2. order) :-0.5848659E+01 (-0.1549189E+00) number of electron 674.0000013 magnetization 49.4955686 augmentation part 200.6955664 magnetization 34.0092118 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.229219 electrons x Angstroem Tr[quadrupol] -14425.930363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001537 eV added-field ion interaction 4.667073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14513E+01 rms(broyden)= 0.14513E+01 rms(prec ) = 0.17808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 1.8937 1.0803 1.0803 0.7064 0.7064 0.4452 0.3571 0.3571 0.1288 0.2465 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31780720 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403134.17151942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.10276082 PAW double counting = 62565.60046254 -60946.52125327 entropy T*S EENTRO = -0.00977299 eigenvalues EBANDS = -2432.95562506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10702702 eV energy without entropy = -383.09725403 energy(sigma->0) = -383.10376935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.3058248E+01 (-0.1392945E+00) number of electron 674.0000013 magnetization 46.7853728 augmentation part 200.3229455 magnetization 31.3525869 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.103869 electrons x Angstroem Tr[quadrupol] -14428.249003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 1.804956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10982E+01 rms(broyden)= 0.10982E+01 rms(prec ) = 0.13427E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6842 1.8433 1.8433 0.9420 0.6904 0.6904 0.6741 0.3584 0.3584 0.1288 0.2608 0.2304 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45691136 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403204.89093296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98372633 PAW double counting = 62490.19164087 -60868.98204023 entropy T*S EENTRO = -0.00464165 eigenvalues EBANDS = -2362.45005163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.16527475 eV energy without entropy = -386.16063310 energy(sigma->0) = -386.16372753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.4187449E+01 (-0.1248516E+00) number of electron 674.0000013 magnetization 44.6419374 augmentation part 200.1486291 magnetization 29.7241975 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.015538 electrons x Angstroem Tr[quadrupol] -14429.975277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.223651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77760E+00 rms(broyden)= 0.77758E+00 rms(prec ) = 0.93017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6882 1.9647 1.9647 1.0538 0.6662 0.6662 0.6747 0.3699 0.3699 0.4164 0.1288 0.2402 0.2447 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87591450 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403249.37871031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.91504117 PAW double counting = 62464.10618047 -60842.11613501 entropy T*S EENTRO = -0.00155858 eigenvalues EBANDS = -2318.28356942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.35272401 eV energy without entropy = -390.35116543 energy(sigma->0) = -390.35220449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.3036306E+01 (-0.6576114E-01) number of electron 674.0000013 magnetization 41.2783991 augmentation part 200.2394496 magnetization 27.0435810 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.023917 electrons x Angstroem Tr[quadrupol] -14429.656335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.057863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76189E+00 rms(broyden)= 0.76188E+00 rms(prec ) = 0.94439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7257 2.4849 1.8219 1.0452 0.7209 0.7209 0.8455 0.6617 0.3649 0.3649 0.1288 0.3363 0.2503 0.2270 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71011693 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403237.91347388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.70422789 PAW double counting = 62469.18627994 -60847.76317883 entropy T*S EENTRO = -0.00757119 eigenvalues EBANDS = -2330.83554388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.38902985 eV energy without entropy = -393.38145866 energy(sigma->0) = -393.38650612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11686 total energy-change (2. order) :-0.4295515E+01 (-0.1539123E+00) number of electron 674.0000013 magnetization 39.3902058 augmentation part 200.4295158 magnetization 26.6364691 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.096952 electrons x Angstroem Tr[quadrupol] -14428.796654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 5.155943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90003E+00 rms(broyden)= 0.90002E+00 rms(prec ) = 0.11153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7138 2.5581 1.8796 1.0151 1.0151 0.7413 0.7413 0.5519 0.3613 0.3613 0.4197 0.1288 0.2820 0.2322 0.2322 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.80793867 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403202.86367962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.85545527 PAW double counting = 62403.12746383 -60782.10359309 entropy T*S EENTRO = -0.01242707 eigenvalues EBANDS = -2371.02581599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.68454484 eV energy without entropy = -397.67211777 energy(sigma->0) = -397.68040248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10906 total energy-change (2. order) :-0.1564235E+01 (-0.5223202E-01) number of electron 674.0000013 magnetization 37.4446351 augmentation part 200.4759608 magnetization 25.3739310 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.124397 electrons x Angstroem Tr[quadrupol] -14428.558954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction 6.615480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90554E+00 rms(broyden)= 0.90554E+00 rms(prec ) = 0.11371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 2.6190 1.9856 1.1027 1.1027 0.7245 0.7245 0.6081 0.6081 0.3611 0.3611 0.3485 0.1288 0.2462 0.2462 0.1869 0.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26729813 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403192.19647843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.94662090 PAW double counting = 62349.92623503 -60728.74475651 entropy T*S EENTRO = -0.01390518 eigenvalues EBANDS = -2383.96390695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.24877985 eV energy without entropy = -399.23487468 energy(sigma->0) = -399.24414480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.1675893E+01 (-0.4557193E-01) number of electron 674.0000013 magnetization 33.5545554 augmentation part 200.4231612 magnetization 22.2117857 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.125347 electrons x Angstroem Tr[quadrupol] -14428.786975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction 7.039984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90412E+00 rms(broyden)= 0.90412E+00 rms(prec ) = 0.11349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 3.2344 2.2476 1.4097 1.4097 0.6898 0.6898 0.6941 0.6941 0.5170 0.3638 0.3638 0.1288 0.3123 0.2495 0.2293 0.1870 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.69179510 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403195.73207974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.85562970 PAW double counting = 62303.10423646 -60681.62309152 entropy T*S EENTRO = -0.01294755 eigenvalues EBANDS = -2381.73832885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.92467325 eV energy without entropy = -400.91172570 energy(sigma->0) = -400.92035740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12369 total energy-change (2. order) :-0.2801720E+01 (-0.1238804E+00) number of electron 674.0000013 magnetization 28.0764140 augmentation part 200.2722770 magnetization 18.4628009 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.082834 electrons x Angstroem Tr[quadrupol] -14429.844527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 4.652295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79521E+00 rms(broyden)= 0.79520E+00 rms(prec ) = 0.96985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8524 4.2441 2.3162 1.4950 1.4950 0.6960 0.6960 0.6976 0.6976 0.6640 0.3628 0.3628 0.3498 0.1288 0.2820 0.2445 0.2305 0.1871 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30436470 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403215.76800870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.84350427 PAW double counting = 62198.91019723 -60576.75297592 entropy T*S EENTRO = -0.02621874 eigenvalues EBANDS = -2360.76736874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.72639276 eV energy without entropy = -403.70017402 energy(sigma->0) = -403.71765318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12989 total energy-change (2. order) :-0.3201945E+01 (-0.1488511E+00) number of electron 674.0000013 magnetization 26.6382803 augmentation part 200.1804315 magnetization 19.4657042 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.013571 electrons x Angstroem Tr[quadrupol] -14431.427751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.681227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66084E+00 rms(broyden)= 0.66082E+00 rms(prec ) = 0.75605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 4.3819 2.3279 1.5168 1.5168 0.6967 0.6967 0.7111 0.7111 0.6293 0.3626 0.3626 0.3366 0.1288 0.2600 0.2246 0.2246 0.2074 0.1845 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97103890 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403236.31298634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.24372425 PAW double counting = 62062.04560804 -60439.38485762 entropy T*S EENTRO = -0.02856784 eigenvalues EBANDS = -2335.99241006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.92833752 eV energy without entropy = -406.89976968 energy(sigma->0) = -406.91881490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10655 total energy-change (2. order) :-0.1111067E+01 (-0.1106842E-01) number of electron 674.0000013 magnetization 26.3775647 augmentation part 200.1473828 magnetization 19.8901639 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.051666 electrons x Angstroem Tr[quadrupol] -14431.813937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -2.439318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63966E+00 rms(broyden)= 0.63966E+00 rms(prec ) = 0.72832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7847 4.3873 2.3291 1.5183 1.5183 0.6967 0.6967 0.7115 0.7115 0.6276 0.3626 0.3626 0.3362 0.1288 0.2613 0.2303 0.2303 0.1880 0.1941 0.1453 0.0568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21287449 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403241.15078457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25963156 PAW double counting = 62033.31715124 -60410.58047172 entropy T*S EENTRO = -0.02792991 eigenvalues EBANDS = -2329.59998854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03940429 eV energy without entropy = -408.01147438 energy(sigma->0) = -408.03009432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10666 total energy-change (2. order) :-0.1527263E+00 (-0.2165038E-02) number of electron 674.0000013 magnetization 26.2153081 augmentation part 200.1458620 magnetization 19.8612583 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.057664 electrons x Angstroem Tr[quadrupol] -14431.856351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -2.550464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63630E+00 rms(broyden)= 0.63630E+00 rms(prec ) = 0.72373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 4.3846 2.3281 1.5176 1.5176 0.6968 0.6968 0.7115 0.7115 0.6271 0.3626 0.3626 0.3356 0.1288 0.2599 0.2283 0.2283 0.1880 0.1940 0.1507 0.1507 0.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10170964 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403242.21745412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12966410 PAW double counting = 62028.94212803 -60406.19551602 entropy T*S EENTRO = -0.02785114 eigenvalues EBANDS = -2328.45492425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19213059 eV energy without entropy = -408.16427945 energy(sigma->0) = -408.18284687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10937 total energy-change (2. order) :-0.7701289E-01 (-0.5061344E-03) number of electron 674.0000013 magnetization 28.3193581 augmentation part 200.1406195 magnetization 22.0568262 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.062981 electrons x Angstroem Tr[quadrupol] -14431.912818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -2.785625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63697E+00 rms(broyden)= 0.63697E+00 rms(prec ) = 0.72404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 4.3764 2.2150 1.7430 1.4810 1.4810 0.7034 0.7034 0.6990 0.6990 0.5626 0.5626 0.5435 0.3633 0.3633 0.1288 0.3321 0.2820 0.2463 0.2297 0.1871 0.1936 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86653015 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403242.89457662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06320840 PAW double counting = 62026.29812979 -60403.54173767 entropy T*S EENTRO = -0.02757613 eigenvalues EBANDS = -2327.56323456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26914348 eV energy without entropy = -408.24156735 energy(sigma->0) = -408.25995143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13661 total energy-change (2. order) : 0.9032045E+00 (-0.1086244E-01) number of electron 674.0000013 magnetization 32.9146729 augmentation part 200.1658223 magnetization 25.4051676 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.001931 electrons x Angstroem Tr[quadrupol] -14431.215782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.079656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62104E+00 rms(broyden)= 0.62104E+00 rms(prec ) = 0.71117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 4.7608 4.3319 2.1118 1.4196 1.4196 0.7068 0.7068 0.7876 0.7876 0.6885 0.6605 0.6605 0.3630 0.3630 0.3539 0.1288 0.2942 0.2571 0.2474 0.2295 0.1871 0.1933 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73192638 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403236.87508941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.92316885 PAW double counting = 62065.95822395 -60443.33553045 entropy T*S EENTRO = -0.02665169 eigenvalues EBANDS = -2336.27209973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.36593895 eV energy without entropy = -407.33928726 energy(sigma->0) = -407.35705505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16341 total energy-change (2. order) : 0.1066207E+01 (-0.3597310E-01) number of electron 674.0000013 magnetization 35.5329705 augmentation part 200.1789449 magnetization 25.6831656 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.102050 electrons x Angstroem Tr[quadrupol] -14430.311883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction 4.209146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58661E+00 rms(broyden)= 0.58660E+00 rms(prec ) = 0.63991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 5.3704 4.6803 2.1422 1.4081 1.4081 0.7067 0.7067 0.8048 0.8048 0.7122 0.7122 0.6031 0.3629 0.3629 0.3491 0.1288 0.2799 0.2581 0.2523 0.2275 0.2246 0.1871 0.1933 0.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.86111263 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403235.25169918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.26753594 PAW double counting = 62141.46412031 -60519.06709250 entropy T*S EENTRO = -0.00980129 eigenvalues EBANDS = -2342.09402107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.29973201 eV energy without entropy = -406.28993072 energy(sigma->0) = -406.29646491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13807 total energy-change (2. order) : 0.2591108E+00 (-0.6427997E-02) number of electron 674.0000013 magnetization 26.5253821 augmentation part 200.1850633 magnetization 15.9994123 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.161078 electrons x Angstroem Tr[quadrupol] -14429.631351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000759 eV added-field ion interaction 6.643853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63832E+00 rms(broyden)= 0.63832E+00 rms(prec ) = 0.67418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 5.7033 1.8100 1.8100 2.0930 1.4226 1.4226 0.7053 0.7053 0.8166 0.8166 0.8313 0.6119 0.6119 0.3629 0.3629 0.3704 0.3704 0.1288 0.3022 0.2465 0.2526 0.2295 0.1871 0.1933 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29536496 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403227.73071939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.69115538 PAW double counting = 62159.04806598 -60536.67334184 entropy T*S EENTRO = -0.00913125 eigenvalues EBANDS = -2352.19212824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.04062123 eV energy without entropy = -406.03148998 energy(sigma->0) = -406.03757748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16862 total energy-change (2. order) :-0.3281248E+01 (-0.9581770E-01) number of electron 674.0000013 magnetization 17.5729915 augmentation part 200.1066291 magnetization 10.2674129 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.077507 electrons x Angstroem Tr[quadrupol] -14432.603871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction -3.428100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55373E+00 rms(broyden)= 0.55372E+00 rms(prec ) = 0.58571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 7.6206 2.1679 2.1679 2.0766 1.4770 1.4770 0.9283 0.9283 0.7042 0.7042 0.6737 0.6737 0.6004 0.4897 0.3629 0.3629 0.3659 0.1288 0.3036 0.2647 0.2473 0.2303 0.2287 0.1871 0.1933 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22399486 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403262.59198840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35930158 PAW double counting = 62053.88067920 -60431.17808427 entropy T*S EENTRO = -0.02483439 eigenvalues EBANDS = -2307.52105076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32186902 eV energy without entropy = -409.29703463 energy(sigma->0) = -409.31359089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17169 total energy-change (2. order) :-0.2325723E+01 (-0.1012213E+00) number of electron 674.0000013 magnetization 7.8611823 augmentation part 200.0195991 magnetization 4.6735334 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.335225 electrons x Angstroem Tr[quadrupol] -14435.824536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003288 eV added-field ion interaction -12.826532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60402E+00 rms(broyden)= 0.60399E+00 rms(prec ) = 0.61723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 10.7271 2.2635 2.2635 2.0788 1.5731 1.5731 1.0491 1.0491 0.7035 0.7035 0.6820 0.6820 0.5146 0.3629 0.3629 0.4413 0.4413 0.3479 0.1288 0.2960 0.2517 0.2461 0.2295 0.1871 0.1933 0.1652 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.82245092 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403298.26821868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.25703913 PAW double counting = 61934.85474200 -60311.84617430 entropy T*S EENTRO = -0.01128122 eigenvalues EBANDS = -2262.98626266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64759164 eV energy without entropy = -411.63631043 energy(sigma->0) = -411.64383124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16669 total energy-change (2. order) :-0.1629630E+01 (-0.6025900E-01) number of electron 674.0000013 magnetization 6.9939496 augmentation part 199.8031553 magnetization 5.5156384 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.654402 electrons x Angstroem Tr[quadrupol] -14439.699026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012528 eV added-field ion interaction -15.276630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45460E+00 rms(broyden)= 0.45415E+00 rms(prec ) = 0.48821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 11.3860 2.2200 2.2200 2.1223 1.6349 1.6349 0.9819 0.9819 0.7035 0.7035 0.6755 0.6755 0.5723 0.3629 0.3629 0.4335 0.4335 0.3457 0.1288 0.2973 0.2503 0.2480 0.2295 0.1652 0.1871 0.2008 0.2008 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.36311315 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403336.23581724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85948325 PAW double counting = 61817.72341023 -60194.38157550 entropy T*S EENTRO = 0.01336542 eigenvalues EBANDS = -2223.14931366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27722119 eV energy without entropy = -413.29058661 energy(sigma->0) = -413.28167633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11750 total energy-change (2. order) :-0.2992513E+00 (-0.2012925E-02) number of electron 674.0000013 magnetization 4.5703908 augmentation part 199.9777556 magnetization 3.4152683 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.634473 electrons x Angstroem Tr[quadrupol] -14438.530994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011777 eV added-field ion interaction -39.420650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38931E+00 rms(broyden)= 0.38910E+00 rms(prec ) = 0.41844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1148 12.7216 2.2034 2.2034 2.0166 1.6408 1.6408 0.9789 0.9789 0.7030 0.7030 0.6876 0.6876 0.6612 0.4945 0.4945 0.3629 0.3629 0.3558 0.3558 0.1288 0.2972 0.2493 0.2493 0.2287 0.1871 0.1933 0.2190 0.1654 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.21984457 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403329.95553592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56833901 PAW double counting = 61804.49695504 -60181.09841325 entropy T*S EENTRO = 0.01252656 eigenvalues EBANDS = -2205.35030170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57647253 eV energy without entropy = -413.58899909 energy(sigma->0) = -413.58064805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13980 total energy-change (2. order) :-0.4064742E+00 (-0.7360947E-02) number of electron 674.0000013 magnetization 4.3402104 augmentation part 199.8428893 magnetization 4.0822508 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.708834 electrons x Angstroem Tr[quadrupol] -14440.398777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014699 eV added-field ion interaction -25.006849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44935E+00 rms(broyden)= 0.44903E+00 rms(prec ) = 0.52735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 12.7631 2.1976 2.1976 2.0133 1.6486 1.6486 0.9740 0.9740 0.7029 0.7029 0.6879 0.6879 0.6842 0.4932 0.4932 0.3629 0.3629 0.3566 0.3566 0.1288 0.2963 0.2490 0.2490 0.2287 0.1871 0.1932 0.2155 0.1652 0.1366 0.1366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.63072273 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403338.05278283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17702140 PAW double counting = 61841.45209782 -60218.62962750 entropy T*S EENTRO = 0.00479241 eigenvalues EBANDS = -2211.09528397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98294678 eV energy without entropy = -413.98773919 energy(sigma->0) = -413.98454425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) : 0.1574943E+00 (-0.6017606E-03) number of electron 674.0000013 magnetization 3.2578725 augmentation part 199.9700438 magnetization 2.8739286 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.707561 electrons x Angstroem Tr[quadrupol] -14440.587635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014646 eV added-field ion interaction -16.517585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39452E+00 rms(broyden)= 0.39445E+00 rms(prec ) = 0.47196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2181 16.2831 2.3621 2.3621 1.7547 1.7547 1.7088 1.1622 1.1622 0.9227 0.9227 0.7044 0.7044 0.6143 0.5818 0.5818 0.4955 0.3629 0.3629 0.3805 0.3380 0.2983 0.1288 0.2526 0.2468 0.2297 0.2200 0.1871 0.1933 0.1649 0.1701 0.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.12003960 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403332.41492705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29860878 PAW double counting = 61841.38307908 -60218.62477194 entropy T*S EENTRO = 0.00475028 eigenvalues EBANDS = -2225.12234441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82545249 eV energy without entropy = -413.83020277 energy(sigma->0) = -413.82703592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14915 total energy-change (2. order) :-0.8851624E+00 (-0.7429250E-02) number of electron 674.0000013 magnetization 1.7739450 augmentation part 200.0385160 magnetization 1.5880435 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.681518 electrons x Angstroem Tr[quadrupol] -14439.525930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013588 eV added-field ion interaction -38.276894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37524E+00 rms(broyden)= 0.37520E+00 rms(prec ) = 0.48263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 18.7729 2.2669 2.2669 2.0306 2.0306 1.4199 1.3394 1.3394 0.9418 0.9418 0.7037 0.7037 0.6838 0.6838 0.6104 0.4719 0.4719 0.3629 0.3629 0.3724 0.3286 0.1288 0.2969 0.2518 0.2518 0.2298 0.2386 0.1871 0.1933 0.1651 0.1711 0.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.36178931 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403319.44197703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28253102 PAW double counting = 61893.21320206 -60271.04622606 entropy T*S EENTRO = 0.00505548 eigenvalues EBANDS = -2215.61510286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71061492 eV energy without entropy = -414.71567040 energy(sigma->0) = -414.71230008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14240 total energy-change (2. order) :-0.3952532E+00 (-0.3894770E-02) number of electron 674.0000013 magnetization 1.0039825 augmentation part 200.0128789 magnetization 1.1948712 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.745878 electrons x Angstroem Tr[quadrupol] -14440.080458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016275 eV added-field ion interaction -24.088319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27596E+00 rms(broyden)= 0.27590E+00 rms(prec ) = 0.31724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 20.2815 2.1543 2.1543 2.2186 2.2186 1.4253 1.4253 1.4005 0.9333 0.9333 0.7036 0.7036 0.7324 0.7324 0.6163 0.4787 0.4787 0.3629 0.3629 0.3716 0.1288 0.3276 0.2888 0.2888 0.2604 0.2485 0.2296 0.2412 0.1871 0.1933 0.1651 0.1711 0.1417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.54767673 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403302.11397291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63628090 PAW double counting = 61900.78372423 -60278.91365641 entropy T*S EENTRO = 0.00232696 eigenvalues EBANDS = -2246.57836074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10586808 eV energy without entropy = -415.10819504 energy(sigma->0) = -415.10664373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12481 total energy-change (2. order) :-0.3977540E+00 (-0.1405024E-02) number of electron 674.0000013 magnetization 0.8559158 augmentation part 200.0070490 magnetization 1.1864327 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.758378 electrons x Angstroem Tr[quadrupol] -14440.246461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016826 eV added-field ion interaction -15.441187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22443E+00 rms(broyden)= 0.22441E+00 rms(prec ) = 0.25431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 20.8503 2.3424 2.3424 2.1214 2.1214 1.4409 1.4409 1.4164 0.8666 0.8666 0.7036 0.7036 0.7725 0.7725 0.6417 0.3629 0.3629 0.4609 0.4609 0.3611 0.3576 0.3576 0.3059 0.1288 0.2530 0.2468 0.2312 0.2260 0.2260 0.1871 0.1933 0.1651 0.1715 0.1416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.19425786 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403290.98859769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10416280 PAW double counting = 61910.05937131 -60288.35749988 entropy T*S EENTRO = 0.00180516 eigenvalues EBANDS = -2266.04723484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50362212 eV energy without entropy = -415.50542728 energy(sigma->0) = -415.50422384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.2253597E+00 (-0.3950518E-03) number of electron 674.0000013 magnetization 0.8848502 augmentation part 200.1118730 magnetization 1.0633387 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.709379 electrons x Angstroem Tr[quadrupol] -14439.048305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014722 eV added-field ion interaction -33.492127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21209E+00 rms(broyden)= 0.21185E+00 rms(prec ) = 0.24721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 21.4635 2.4141 2.4141 2.0860 2.0860 1.4688 1.4688 1.4161 0.8707 0.8707 0.8618 0.8618 0.7041 0.7041 0.5740 0.5740 0.5728 0.4833 0.3629 0.3629 0.3747 0.3747 0.1288 0.3139 0.2831 0.2831 0.2544 0.2442 0.2296 0.1871 0.1933 0.1729 0.1653 0.1648 0.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.14542259 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403281.57672475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83346465 PAW double counting = 61915.91406270 -60294.27335930 entropy T*S EENTRO = 0.00468861 eigenvalues EBANDS = -2257.30664945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72898181 eV energy without entropy = -415.73367041 energy(sigma->0) = -415.73054467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.1498707E+00 (-0.5390122E-03) number of electron 674.0000013 magnetization 0.8899256 augmentation part 200.1217983 magnetization 1.0430749 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.667212 electrons x Angstroem Tr[quadrupol] -14438.096252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013023 eV added-field ion interaction -41.454802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20519E+00 rms(broyden)= 0.20517E+00 rms(prec ) = 0.24451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 21.9703 2.4765 2.4765 2.0610 2.0610 1.4778 1.4778 1.3282 0.9895 0.9895 0.9665 0.9665 0.7041 0.7041 0.6337 0.6337 0.5625 0.3629 0.3629 0.4314 0.4314 0.3752 0.1288 0.3134 0.3066 0.3066 0.2552 0.2552 0.2296 0.2434 0.1871 0.1933 0.1722 0.1651 0.1669 0.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.18444566 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403268.38351775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62383551 PAW double counting = 61921.67244480 -60300.05464138 entropy T*S EENTRO = 0.00336269 eigenvalues EBANDS = -2262.45489515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87885246 eV energy without entropy = -415.88221515 energy(sigma->0) = -415.87997336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11986 total energy-change (2. order) :-0.1160816E+00 (-0.9759627E-03) number of electron 674.0000013 magnetization 1.0855400 augmentation part 200.1392374 magnetization 1.1906475 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.634198 electrons x Angstroem Tr[quadrupol] -14437.260345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011767 eV added-field ion interaction -41.295796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15597E+00 rms(broyden)= 0.15596E+00 rms(prec ) = 0.17908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 22.2559 2.5408 2.5408 2.0633 2.0633 1.4252 1.4252 1.3396 1.3396 1.2623 0.9428 0.9428 0.7039 0.7039 0.6819 0.6819 0.6078 0.4678 0.4678 0.3629 0.3629 0.3689 0.3689 0.1288 0.3172 0.3030 0.2574 0.2574 0.2296 0.2415 0.2415 0.1933 0.1871 0.1719 0.1652 0.1644 0.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.34470818 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403247.74773079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39063111 PAW double counting = 61929.53312480 -60307.98900089 entropy T*S EENTRO = 0.00237654 eigenvalues EBANDS = -2283.05915615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99493403 eV energy without entropy = -415.99731057 energy(sigma->0) = -415.99572621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11502 total energy-change (2. order) :-0.1260720E+00 (-0.6886954E-03) number of electron 674.0000013 magnetization 1.2618363 augmentation part 200.1533893 magnetization 1.2863916 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.593725 electrons x Angstroem Tr[quadrupol] -14436.500246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010313 eV added-field ion interaction -38.660399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11973E+00 rms(broyden)= 0.11972E+00 rms(prec ) = 0.13209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 22.2815 2.5675 2.5675 2.0662 2.0662 1.4345 1.4345 1.3943 1.3943 1.3020 0.9376 0.9376 0.7038 0.7038 0.6897 0.6897 0.6096 0.4652 0.4652 0.3629 0.3629 0.3675 0.3675 0.1288 0.3139 0.3139 0.2680 0.2680 0.2544 0.2452 0.2296 0.1871 0.1933 0.2132 0.1718 0.1652 0.1650 0.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.98155907 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403227.56554680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18023858 PAW double counting = 61935.81174756 -60314.30826546 entropy T*S EENTRO = 0.00193553 eigenvalues EBANDS = -2305.75278767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12100603 eV energy without entropy = -416.12294156 energy(sigma->0) = -416.12165121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.7122529E-01 (-0.3372601E-03) number of electron 674.0000013 magnetization 1.4498311 augmentation part 200.1615540 magnetization 1.4145926 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.558609 electrons x Angstroem Tr[quadrupol] -14435.958324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009129 eV added-field ion interaction -36.373804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97415E-01 rms(broyden)= 0.97414E-01 rms(prec ) = 0.10608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 22.2724 2.6393 2.6393 2.0716 2.0716 1.4323 1.4323 1.4828 1.4828 1.4320 0.9125 0.9125 0.7038 0.7038 0.7219 0.7219 0.5593 0.5593 0.5118 0.5118 0.3629 0.3629 0.3796 0.3796 0.3144 0.2975 0.1288 0.2729 0.2544 0.2296 0.2467 0.2414 0.1933 0.1871 0.1769 0.1718 0.1652 0.1642 0.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.26933773 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403213.30731790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06037065 PAW double counting = 61940.43465234 -60318.95183254 entropy T*S EENTRO = 0.00145657 eigenvalues EBANDS = -2322.22901134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19223132 eV energy without entropy = -416.19368790 energy(sigma->0) = -416.19271685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.6403025E-01 (-0.4693099E-03) number of electron 674.0000013 magnetization 1.3070791 augmentation part 200.1716486 magnetization 1.1993705 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.509523 electrons x Angstroem Tr[quadrupol] -14435.337796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007595 eV added-field ion interaction -31.657372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79735E-01 rms(broyden)= 0.79734E-01 rms(prec ) = 0.87159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 22.4361 2.8583 2.8583 2.0999 2.0999 1.7555 1.7555 1.5983 1.3782 1.3782 0.8930 0.8930 0.7039 0.7039 0.8138 0.8138 0.6375 0.6375 0.5321 0.3629 0.3629 0.4360 0.4360 0.3753 0.1288 0.3223 0.3223 0.3040 0.2678 0.2549 0.2296 0.2447 0.2388 0.1933 0.1871 0.1409 0.1720 0.1652 0.1642 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.98730419 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403195.06704121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94061592 PAW double counting = 61946.10784821 -60324.65081595 entropy T*S EENTRO = 0.00131403 eigenvalues EBANDS = -2345.10559993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25626157 eV energy without entropy = -416.25757560 energy(sigma->0) = -416.25669958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12711 total energy-change (2. order) :-0.9365107E-01 (-0.1011309E-02) number of electron 674.0000013 magnetization 0.9296916 augmentation part 200.2000486 magnetization 0.7877142 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.414570 electrons x Angstroem Tr[quadrupol] -14434.113341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005028 eV added-field ion interaction -24.520886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65126E-01 rms(broyden)= 0.65123E-01 rms(prec ) = 0.78842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 22.6202 3.1877 3.1877 2.1173 2.1173 1.8831 1.7872 1.7872 1.3742 1.3742 0.8840 0.8840 0.7039 0.7039 0.8127 0.8127 0.6852 0.6852 0.6556 0.4761 0.4761 0.3629 0.3629 0.3759 0.3759 0.1288 0.3132 0.3132 0.2875 0.2726 0.2540 0.2445 0.2296 0.2363 0.1933 0.1871 0.1409 0.1720 0.1652 0.1639 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.12635676 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403160.92353748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74062303 PAW double counting = 61951.50096038 -60330.10241824 entropy T*S EENTRO = 0.00124966 eigenvalues EBANDS = -2386.22325992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34991264 eV energy without entropy = -416.35116231 energy(sigma->0) = -416.35032920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11920 total energy-change (2. order) :-0.5767795E-01 (-0.5343765E-03) number of electron 674.0000013 magnetization 0.6301618 augmentation part 200.2153710 magnetization 0.5357121 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.365447 electrons x Angstroem Tr[quadrupol] -14433.252524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003907 eV added-field ion interaction -19.434639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48166E-01 rms(broyden)= 0.48164E-01 rms(prec ) = 0.54419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 22.6522 3.5388 3.5388 2.1196 2.1196 1.9355 1.8757 1.8757 1.3777 1.3777 0.7039 0.7039 0.8695 0.8695 0.7621 0.7621 0.8123 0.8123 0.7661 0.3629 0.3629 0.4689 0.4689 0.4625 0.3729 0.3729 0.1288 0.3070 0.3014 0.2898 0.2681 0.2540 0.2442 0.2296 0.2369 0.1933 0.1871 0.1409 0.1720 0.1639 0.1652 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.21372469 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403136.40374427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60197775 PAW double counting = 61956.83324336 -60335.49167683 entropy T*S EENTRO = 0.00083579 eigenvalues EBANDS = -2415.69206424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40759059 eV energy without entropy = -416.40842638 energy(sigma->0) = -416.40786919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12476 total energy-change (2. order) :-0.9407740E-01 (-0.9159519E-03) number of electron 674.0000013 magnetization 0.4884596 augmentation part 200.2227557 magnetization 0.4367062 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.317924 electrons x Angstroem Tr[quadrupol] -14432.220826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002957 eV added-field ion interaction -15.010262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41282E-01 rms(broyden)= 0.41280E-01 rms(prec ) = 0.43799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 22.7281 5.7800 2.7754 2.1186 2.1186 2.1237 2.1237 1.4104 1.4104 1.3803 1.3803 0.8917 0.8917 0.7039 0.7039 0.7845 0.7845 0.7098 0.7098 0.6292 0.4729 0.4729 0.3629 0.3629 0.4011 0.4011 0.1288 0.3283 0.2995 0.2995 0.2929 0.2560 0.2560 0.2296 0.2436 0.2373 0.1933 0.1871 0.1409 0.1720 0.1639 0.1652 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.63905154 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403109.90057455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42991722 PAW double counting = 61971.40669105 -60350.16462124 entropy T*S EENTRO = 0.00023861 eigenvalues EBANDS = -2446.44248378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50166799 eV energy without entropy = -416.50190660 energy(sigma->0) = -416.50174753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12001 total energy-change (2. order) :-0.5832763E-01 (-0.6494428E-03) number of electron 674.0000013 magnetization 0.2867174 augmentation part 200.2304421 magnetization 0.2469356 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.270906 electrons x Angstroem Tr[quadrupol] -14431.324249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002147 eV added-field ion interaction -11.173811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46089E-01 rms(broyden)= 0.46088E-01 rms(prec ) = 0.50855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 22.9250 7.0225 2.7388 2.1182 2.1182 2.2163 2.2163 1.4268 1.4268 1.4329 1.4329 0.8981 0.8981 0.7039 0.7039 0.8361 0.8361 0.6762 0.6762 0.6495 0.5411 0.4699 0.4699 0.3629 0.3629 0.3640 0.3640 0.1288 0.3182 0.3182 0.3012 0.2639 0.2639 0.2537 0.2443 0.2296 0.2361 0.1933 0.1871 0.1409 0.1720 0.1652 0.1639 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.47631239 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403087.89613077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32040717 PAW double counting = 61983.88442951 -60362.73257530 entropy T*S EENTRO = 0.00012811 eigenvalues EBANDS = -2472.14267989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55999562 eV energy without entropy = -416.56012373 energy(sigma->0) = -416.56003832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.4107276E-01 (-0.3656768E-03) number of electron 674.0000013 magnetization -0.5189711 augmentation part 200.2354580 magnetization -0.5295501 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.249803 electrons x Angstroem Tr[quadrupol] -14430.925763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction -8.067454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44566E-01 rms(broyden)= 0.44566E-01 rms(prec ) = 0.48993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 23.7242 4.7491 2.9654 2.0879 2.0879 1.5731 1.5731 1.4809 1.4809 1.0831 1.0831 0.9021 0.9021 0.5959 0.5959 0.6971 0.6174 0.6174 0.4551 0.4551 0.4346 0.1102 0.3582 0.3452 0.3452 0.3014 0.3014 0.2851 0.1672 0.1672 0.1724 0.1652 0.1663 0.1878 0.1935 0.2392 0.2392 0.2369 0.2569 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58299088 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403076.72436172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25776846 PAW double counting = 61986.16631313 -60365.04732535 entropy T*S EENTRO = 0.00018051 eigenvalues EBANDS = -2486.36674746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60106838 eV energy without entropy = -416.60124889 energy(sigma->0) = -416.60112855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13170 total energy-change (2. order) :-0.4169859E-01 (-0.1018322E-02) number of electron 674.0000013 magnetization -0.2686883 augmentation part 200.2285444 magnetization -0.1019781 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.315137 electrons x Angstroem Tr[quadrupol] -14431.649353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002905 eV added-field ion interaction -11.117689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40977E-01 rms(broyden)= 0.40975E-01 rms(prec ) = 0.42174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 23.6177 6.2963 3.0888 2.0841 2.0841 1.7213 1.7213 1.5017 1.5017 1.1018 1.1018 0.9050 0.9050 0.8869 0.5954 0.5954 0.5896 0.5896 0.4495 0.4495 0.4731 0.1115 0.3534 0.3534 0.3411 0.3411 0.3044 0.2867 0.2867 0.1700 0.1700 0.1652 0.1662 0.1723 0.1880 0.1936 0.2353 0.2353 0.2531 0.2370 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.53167641 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403095.16156311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27362886 PAW double counting = 61965.29349053 -60344.06688224 entropy T*S EENTRO = 0.00145662 eigenvalues EBANDS = -2465.04468719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64276697 eV energy without entropy = -416.64422359 energy(sigma->0) = -416.64325251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12073 total energy-change (2. order) :-0.1069120E+00 (-0.5178869E-03) number of electron 674.0000013 magnetization -0.0034317 augmentation part 200.2177341 magnetization 0.0943236 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.299268 electrons x Angstroem Tr[quadrupol] -14430.626111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002620 eV added-field ion interaction -20.379708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23011E-01 rms(broyden)= 0.23010E-01 rms(prec ) = 0.23682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 23.3243 7.9522 3.0930 2.1228 2.1228 1.9512 1.7990 1.7990 1.3396 1.3396 0.9886 0.9886 0.9060 0.9060 0.5927 0.5927 0.6075 0.6075 0.5174 0.4712 0.4712 0.1121 0.3920 0.3753 0.3495 0.3495 0.3187 0.3187 0.3066 0.1774 0.1774 0.1658 0.1652 0.1722 0.1884 0.1941 0.2731 0.2297 0.2297 0.2520 0.2368 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.26994276 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403087.91963237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17861288 PAW double counting = 61967.62757406 -60346.37411535 entropy T*S EENTRO = 0.00099562 eigenvalues EBANDS = -2463.06316968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74967892 eV energy without entropy = -416.75067454 energy(sigma->0) = -416.75001080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.4803982E-01 (-0.2034190E-03) number of electron 674.0000013 magnetization 0.0313068 augmentation part 200.2075093 magnetization 0.0629115 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.300680 electrons x Angstroem Tr[quadrupol] -14430.284604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002645 eV added-field ion interaction -24.064320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15775E-01 rms(broyden)= 0.15774E-01 rms(prec ) = 0.16829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 23.2366 9.0493 3.0893 2.1226 2.1226 2.1781 1.8371 1.8371 1.4354 1.4354 1.0105 1.0105 0.9031 0.9031 0.5932 0.5932 0.6214 0.6214 0.4921 0.4921 0.5100 0.3883 0.3883 0.1119 0.3494 0.3494 0.3358 0.3358 0.3006 0.3006 0.1657 0.1653 0.1722 0.1808 0.1808 0.1890 0.1963 0.2259 0.2259 0.2731 0.2519 0.2368 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.58530599 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403086.93864881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14421941 PAW double counting = 61968.99056949 -60347.71266760 entropy T*S EENTRO = 0.00064077 eigenvalues EBANDS = -2460.39725114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79771874 eV energy without entropy = -416.79835951 energy(sigma->0) = -416.79793233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.3006909E-01 (-0.4926575E-04) number of electron 674.0000013 magnetization -0.0365642 augmentation part 200.2045493 magnetization -0.0204490 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.307952 electrons x Angstroem Tr[quadrupol] -14430.171325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002774 eV added-field ion interaction -26.483913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13720E-01 rms(broyden)= 0.13720E-01 rms(prec ) = 0.14987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 23.2812 9.7373 3.0817 2.1153 2.1153 2.1358 1.8967 1.8967 1.5097 1.5097 1.0263 1.0263 0.8996 0.8996 0.6156 0.6156 0.6480 0.6480 0.5204 0.5204 0.5218 0.4316 0.4316 0.1120 0.3556 0.3556 0.3434 0.3434 0.3157 0.3011 0.3011 0.1775 0.1775 0.1658 0.1653 0.1724 0.1883 0.1943 0.2289 0.2289 0.2674 0.2518 0.2370 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.16558339 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403087.40505731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11531791 PAW double counting = 61967.64932917 -60346.35690206 entropy T*S EENTRO = 0.00054131 eigenvalues EBANDS = -2457.52671340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82778784 eV energy without entropy = -416.82832914 energy(sigma->0) = -416.82796827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.2422867E-01 (-0.2684429E-04) number of electron 674.0000013 magnetization -0.1441102 augmentation part 200.2069892 magnetization -0.1185133 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.314044 electrons x Angstroem Tr[quadrupol] -14430.168318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002885 eV added-field ion interaction -27.007888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12447E-01 rms(broyden)= 0.12447E-01 rms(prec ) = 0.13482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 19.8492 8.0870 2.5497 1.9625 1.9625 2.3430 1.8492 1.3785 1.3785 1.2370 0.7944 0.7944 0.7941 0.7941 0.5760 0.5760 0.6257 0.4873 0.4558 0.4558 0.4118 0.1145 0.3604 0.3604 0.3219 0.3219 0.1641 0.1641 0.1648 0.1661 0.1718 0.1930 0.2122 0.2122 0.2826 0.2720 0.2372 0.2423 0.2510 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.64149764 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403087.29889701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08645233 PAW double counting = 61965.64532931 -60344.35012971 entropy T*S EENTRO = 0.00055082 eigenvalues EBANDS = -2457.10693304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85201650 eV energy without entropy = -416.85256732 energy(sigma->0) = -416.85220011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11235 total energy-change (2. order) :-0.2795205E-01 (-0.4479507E-04) number of electron 674.0000013 magnetization -0.0565030 augmentation part 200.2125415 magnetization -0.0124931 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.322968 electrons x Angstroem Tr[quadrupol] -14430.173894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003052 eV added-field ion interaction -27.775352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11568E-01 rms(broyden)= 0.11568E-01 rms(prec ) = 0.12113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 19.7630 8.7585 1.9895 1.9895 2.5209 2.2563 2.2563 1.3462 1.3462 1.3269 0.8085 0.8085 0.8210 0.6701 0.6701 0.5637 0.5637 0.6021 0.4942 0.4621 0.4621 0.1107 0.3959 0.3569 0.3569 0.3192 0.3192 0.2816 0.1609 0.1609 0.1651 0.1671 0.1718 0.1928 0.2109 0.2706 0.2219 0.2388 0.2404 0.2510 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.87386697 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403087.41640347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05520841 PAW double counting = 61963.15514173 -60341.86016236 entropy T*S EENTRO = 0.00072979 eigenvalues EBANDS = -2456.21846278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87996855 eV energy without entropy = -416.88069834 energy(sigma->0) = -416.88021182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) :-0.1956811E-01 (-0.1924160E-04) number of electron 674.0000013 magnetization 0.0029955 augmentation part 200.2120784 magnetization 0.0258154 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.324731 electrons x Angstroem Tr[quadrupol] -14430.235728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003085 eV added-field ion interaction -25.989211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80108E-02 rms(broyden)= 0.80106E-02 rms(prec ) = 0.89118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 19.5709 9.4216 2.5257 2.3721 2.3721 1.9699 1.9699 1.3848 1.3848 1.3494 0.8084 0.8084 0.8622 0.7497 0.7497 0.6768 0.5373 0.5373 0.5101 0.5101 0.4356 0.4356 0.3620 0.3620 0.3593 0.1151 0.3265 0.3115 0.1538 0.1613 0.1648 0.1669 0.1718 0.1932 0.2819 0.2106 0.2706 0.2203 0.2387 0.2405 0.2509 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.65997471 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403087.13905385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03910398 PAW double counting = 61963.67189741 -60342.37464554 entropy T*S EENTRO = 0.00071132 eigenvalues EBANDS = -2458.28763786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89953666 eV energy without entropy = -416.90024798 energy(sigma->0) = -416.89977377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9723 total energy-change (2. order) :-0.1018867E-01 (-0.1336116E-04) number of electron 674.0000013 magnetization 0.0119019 augmentation part 200.2116075 magnetization 0.0191153 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.328202 electrons x Angstroem Tr[quadrupol] -14430.333992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003151 eV added-field ion interaction -24.308576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63473E-02 rms(broyden)= 0.63472E-02 rms(prec ) = 0.77434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 19.4612 9.8545 2.4865 2.4865 2.4938 1.9552 1.9552 1.4178 1.4178 1.3931 1.0961 0.8121 0.8121 0.7835 0.7835 0.7559 0.4966 0.4966 0.6043 0.5173 0.4538 0.4538 0.4118 0.1173 0.3602 0.3602 0.3314 0.3216 0.1580 0.1580 0.1648 0.1665 0.1716 0.2984 0.1932 0.2806 0.2131 0.2163 0.2702 0.2509 0.2384 0.2411 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.34054324 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403087.62253304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03346317 PAW double counting = 61963.81513418 -60342.51444971 entropy T*S EENTRO = 0.00068451 eigenvalues EBANDS = -2459.49268084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90972533 eV energy without entropy = -416.91040984 energy(sigma->0) = -416.90995350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8874 total energy-change (2. order) :-0.3823078E-02 (-0.7981346E-05) number of electron 674.0000013 magnetization 0.0069135 augmentation part 200.2117962 magnetization 0.0094960 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.332481 electrons x Angstroem Tr[quadrupol] -14430.469145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003234 eV added-field ion interaction -22.641457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49212E-02 rms(broyden)= 0.49210E-02 rms(prec ) = 0.61111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 19.4843 9.9993 2.6238 2.6238 1.9600 1.9600 2.3966 1.6627 1.3580 1.3580 1.1873 0.8219 0.8219 0.8081 0.8081 0.7335 0.6567 0.5430 0.5430 0.5515 0.4845 0.4415 0.4415 0.3787 0.3597 0.3597 0.1223 0.1380 0.3215 0.3215 0.1644 0.1644 0.1670 0.1718 0.1931 0.2080 0.2885 0.2803 0.2695 0.2263 0.2512 0.2380 0.2425 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.00758027 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403088.62053476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03347930 PAW double counting = 61963.69006442 -60342.38839654 entropy T*S EENTRO = 0.00070424 eigenvalues EBANDS = -2460.16655849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91354841 eV energy without entropy = -416.91425265 energy(sigma->0) = -416.91378316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7665 total energy-change (2. order) :-0.9354787E-03 (-0.3007964E-05) number of electron 674.0000013 magnetization 0.0024960 augmentation part 200.2120881 magnetization 0.0048459 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.334989 electrons x Angstroem Tr[quadrupol] -14430.553844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003283 eV added-field ion interaction -21.812786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38632E-02 rms(broyden)= 0.38630E-02 rms(prec ) = 0.46856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 12.9612 6.5540 2.9146 2.5116 2.5116 1.9066 1.9066 1.6670 1.2524 1.2524 0.7787 0.7787 0.7898 0.7898 0.6119 0.5999 0.5448 0.5448 0.4727 0.4727 0.3663 0.3663 0.3712 0.1158 0.1158 0.3411 0.3098 0.3098 0.1738 0.1648 0.1648 0.1673 0.1984 0.2781 0.2693 0.2497 0.2468 0.2468 0.2340 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.83620245 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403089.40026732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03509182 PAW double counting = 61963.73408623 -60342.43271904 entropy T*S EENTRO = 0.00071158 eigenvalues EBANDS = -2460.21770276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91448389 eV energy without entropy = -416.91519547 energy(sigma->0) = -416.91472108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6878 total energy-change (2. order) :-0.4608387E-03 (-0.1597005E-05) number of electron 674.0000013 magnetization 0.0041856 augmentation part 200.2124243 magnetization 0.0066684 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.336695 electrons x Angstroem Tr[quadrupol] -14430.582250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003316 eV added-field ion interaction -21.923863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33490E-02 rms(broyden)= 0.33488E-02 rms(prec ) = 0.39812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 12.9725 7.2244 3.0141 2.5588 2.5588 1.9582 1.9582 1.6745 1.2388 1.2388 0.8220 0.8220 0.8706 0.8195 0.6141 0.6141 0.5666 0.5666 0.4906 0.4484 0.4484 0.1152 0.1152 0.3651 0.3651 0.3709 0.1740 0.1649 0.1653 0.1672 0.1983 0.3260 0.3048 0.3048 0.2751 0.2313 0.2603 0.2366 0.2472 0.2472 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.72509128 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403089.98713510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03641520 PAW double counting = 61963.93412480 -60342.63400824 entropy T*S EENTRO = 0.00071573 eigenvalues EBANDS = -2459.52026156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91494473 eV energy without entropy = -416.91566045 energy(sigma->0) = -416.91518330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6805 total energy-change (2. order) :-0.7850179E-03 (-0.1140632E-05) number of electron 674.0000013 magnetization 0.0121803 augmentation part 200.2124440 magnetization 0.0136495 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.337746 electrons x Angstroem Tr[quadrupol] -14430.590524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003337 eV added-field ion interaction -21.992315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30981E-02 rms(broyden)= 0.30979E-02 rms(prec ) = 0.37425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 13.0806 7.6664 3.0887 2.5761 2.5761 1.9019 1.9019 1.6823 1.3283 1.3283 1.0326 0.8125 0.8125 0.8439 0.6778 0.5763 0.5763 0.6208 0.6063 0.4737 0.4737 0.1154 0.1154 0.3730 0.3650 0.3650 0.3376 0.3098 0.3098 0.1740 0.1648 0.1653 0.1672 0.1980 0.2752 0.2729 0.2302 0.2332 0.2522 0.2471 0.2471 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.65661881 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403090.21744281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03686130 PAW double counting = 61964.14775428 -60342.84785661 entropy T*S EENTRO = 0.00071328 eigenvalues EBANDS = -2459.22249116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91572975 eV energy without entropy = -416.91644302 energy(sigma->0) = -416.91596751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7113 total energy-change (2. order) :-0.9148273E-03 (-0.1732810E-05) number of electron 674.0000013 magnetization 0.0082978 augmentation part 200.2126764 magnetization 0.0074977 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.338202 electrons x Angstroem Tr[quadrupol] -14430.590328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003346 eV added-field ion interaction -22.022014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27502E-02 rms(broyden)= 0.27499E-02 rms(prec ) = 0.33365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 13.4080 7.3901 3.2944 2.5758 2.5758 1.8720 1.8720 1.6506 1.6506 1.2994 1.2994 0.8966 0.7938 0.7938 0.7785 0.6529 0.6055 0.5666 0.5666 0.4759 0.4759 0.4466 0.1102 0.3634 0.3634 0.3683 0.1290 0.3269 0.3073 0.3073 0.1743 0.1671 0.1650 0.1651 0.1983 0.2065 0.2744 0.2308 0.2626 0.2505 0.2471 0.2471 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.62691098 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403090.26623234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03743374 PAW double counting = 61964.36754136 -60343.06751858 entropy T*S EENTRO = 0.00071270 eigenvalues EBANDS = -2459.14560560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91664457 eV energy without entropy = -416.91735727 energy(sigma->0) = -416.91688214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6351 total energy-change (2. order) :-0.5258533E-03 (-0.8873097E-06) number of electron 674.0000013 magnetization 0.0072312 augmentation part 200.2130336 magnetization 0.0065131 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.338670 electrons x Angstroem Tr[quadrupol] -14430.492128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003355 eV added-field ion interaction -24.073391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24267E-02 rms(broyden)= 0.24264E-02 rms(prec ) = 0.29563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 13.5802 7.1072 4.0510 2.5737 2.5737 1.8362 1.8362 2.1964 1.8414 1.2414 1.2414 1.0503 0.7996 0.7996 0.7875 0.7173 0.6108 0.6001 0.5290 0.5290 0.4811 0.4811 0.1042 0.1309 0.3851 0.3658 0.3658 0.3583 0.1741 0.1650 0.1651 0.1674 0.1947 0.1989 0.3144 0.3039 0.3039 0.2745 0.2311 0.2570 0.2504 0.2473 0.2473 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.57552468 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403090.32741970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03780822 PAW double counting = 61964.46987155 -60343.17041092 entropy T*S EENTRO = 0.00071900 eigenvalues EBANDS = -2457.03337641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91717043 eV energy without entropy = -416.91788942 energy(sigma->0) = -416.91741009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5827 total energy-change (2. order) :-0.3209398E-03 (-0.6450343E-06) number of electron 674.0000013 magnetization 0.0078887 augmentation part 200.2133472 magnetization 0.0070572 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.339104 electrons x Angstroem Tr[quadrupol] -14430.240484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003364 eV added-field ion interaction -29.162998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21350E-02 rms(broyden)= 0.21347E-02 rms(prec ) = 0.26039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 11.4262 5.1331 5.1331 2.3443 2.3443 1.8241 1.7453 1.7453 1.3673 1.3673 0.9349 0.9349 0.7157 0.7157 0.7562 0.6797 0.6045 0.5551 0.5551 0.0894 0.4156 0.1338 0.3788 0.3636 0.1645 0.1672 0.1710 0.1743 0.1926 0.3379 0.3153 0.3153 0.2953 0.2953 0.2738 0.2313 0.2506 0.2469 0.2469 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.48590917 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403090.38132225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03851822 PAW double counting = 61964.56075950 -60343.26165755 entropy T*S EENTRO = 0.00071896 eigenvalues EBANDS = -2451.89053057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91749137 eV energy without entropy = -416.91821032 energy(sigma->0) = -416.91773102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6108 total energy-change (2. order) :-0.1006444E-03 (-0.4662054E-06) number of electron 674.0000013 magnetization 0.0071282 augmentation part 200.2134016 magnetization 0.0061021 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.337941 electrons x Angstroem Tr[quadrupol] -14431.016848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003341 eV added-field ion interaction -13.938721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21905E-02 rms(broyden)= 0.21902E-02 rms(prec ) = 0.26904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1688 11.7376 5.1955 5.1955 2.7844 2.1559 2.1559 1.3839 1.3839 1.7572 1.7572 1.1202 0.7072 0.7072 0.8824 0.8436 0.6795 0.6107 0.5712 0.5712 0.0591 0.5102 0.1337 0.4016 0.1643 0.1672 0.1707 0.1737 0.1864 0.3633 0.3577 0.3255 0.3166 0.3166 0.2928 0.2928 0.2708 0.2316 0.2468 0.2468 0.2502 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.71020905 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403090.55165000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03966415 PAW double counting = 61964.64858186 -60343.34954107 entropy T*S EENTRO = 0.00073047 eigenvalues EBANDS = -2466.94569964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91759201 eV energy without entropy = -416.91832248 energy(sigma->0) = -416.91783550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4900 total energy-change (2. order) :-0.3030985E-03 (-0.2748852E-06) number of electron 674.0000013 magnetization 0.0057024 augmentation part 200.2135912 magnetization 0.0047659 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.337216 electrons x Angstroem Tr[quadrupol] -14431.311968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003327 eV added-field ion interaction -7.872111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17848E-02 rms(broyden)= 0.17845E-02 rms(prec ) = 0.21271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 11.9140 5.6522 5.6522 3.0670 2.2159 2.2159 1.3707 1.3707 1.6623 1.6623 1.4408 0.7479 0.7479 0.8805 0.8805 0.6839 0.6015 0.6015 0.6105 0.0597 0.5132 0.4164 0.1349 0.1639 0.1664 0.1708 0.1736 0.1800 0.3679 0.3620 0.3371 0.3371 0.3132 0.3132 0.2906 0.2906 0.2716 0.2325 0.2467 0.2467 0.2503 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.77683296 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403090.28007423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03953736 PAW double counting = 61964.65465738 -60343.35540569 entropy T*S EENTRO = 0.00072912 eigenvalues EBANDS = -2473.28428516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91789511 eV energy without entropy = -416.91862423 energy(sigma->0) = -416.91813815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5646 total energy-change (2. order) :-0.1944312E-03 (-0.3362927E-06) number of electron 674.0000013 magnetization 0.0042996 augmentation part 200.2137731 magnetization 0.0034489 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.337249 electrons x Angstroem Tr[quadrupol] -14431.405626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003327 eV added-field ion interaction -5.860434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15705E-02 rms(broyden)= 0.15701E-02 rms(prec ) = 0.19734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 12.2323 6.1655 6.1655 3.0706 2.2303 2.2303 1.3657 1.3657 1.7861 1.5798 1.5798 0.8916 0.8916 0.7280 0.7280 0.6781 0.6418 0.6418 0.0202 0.6108 0.5300 0.5300 0.4168 0.1459 0.3691 0.3691 0.1649 0.1676 0.1709 0.1737 0.1816 0.3395 0.3165 0.3072 0.3072 0.2990 0.2819 0.2694 0.2290 0.2468 0.2468 0.2497 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78850989 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403090.06782751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03970530 PAW double counting = 61964.63385436 -60343.33434942 entropy T*S EENTRO = 0.00072322 eigenvalues EBANDS = -2475.50881853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91808954 eV energy without entropy = -416.91881276 energy(sigma->0) = -416.91833061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4188 total energy-change (2. order) :-0.8129299E-04 (-0.1587485E-06) number of electron 674.0000013 magnetization 0.0019097 augmentation part 200.2139151 magnetization 0.0011789 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.337298 electrons x Angstroem Tr[quadrupol] -14431.402512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003328 eV added-field ion interaction -5.861295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15262E-02 rms(broyden)= 0.15259E-02 rms(prec ) = 0.19918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2251 12.5124 6.6269 6.6269 3.0679 2.2551 2.2551 1.3876 1.3876 1.8640 1.5551 1.5551 0.7233 0.7233 0.9016 0.9016 0.0139 0.6937 0.6937 0.6800 0.6111 0.5532 0.5532 0.4263 0.3826 0.3682 0.1574 0.1574 0.1656 0.1689 0.1800 0.1737 0.3485 0.3009 0.3009 0.3159 0.3159 0.2174 0.2829 0.2273 0.2694 0.2631 0.2506 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78764734 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403089.97173716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03991746 PAW double counting = 61964.64810472 -60343.34872015 entropy T*S EENTRO = 0.00072215 eigenvalues EBANDS = -2475.60421835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91817083 eV energy without entropy = -416.91889298 energy(sigma->0) = -416.91841155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3874 total energy-change (2. order) :-0.2176422E-04 (-0.1066094E-06) number of electron 674.0000013 magnetization 0.0045975 augmentation part 200.2140249 magnetization 0.0042973 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.337236 electrons x Angstroem Tr[quadrupol] -14431.350093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003327 eV added-field ion interaction -6.866398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13836E-02 rms(broyden)= 0.13832E-02 rms(prec ) = 0.17915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 11.1825 8.2470 4.9022 2.8598 2.0561 2.0561 1.7942 1.6248 1.6248 0.9258 0.8791 0.8791 0.7867 0.7867 0.7273 0.6243 0.5902 0.5902 0.0205 0.4720 0.4720 0.3844 0.3606 0.3606 0.3393 0.1698 0.1698 0.1657 0.1690 0.1740 0.1812 0.3131 0.2154 0.2996 0.2789 0.2717 0.2558 0.2464 0.2464 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.78254561 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403089.91585051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04002734 PAW double counting = 61964.65428992 -60343.35507318 entropy T*S EENTRO = 0.00072307 eigenvalues EBANDS = -2474.65496801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91819260 eV energy without entropy = -416.91891567 energy(sigma->0) = -416.91843362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3710 total energy-change (2. order) :-0.6204064E-05 (-0.9057673E-07) number of electron 674.0000013 magnetization 0.0045975 augmentation part 200.2140249 magnetization 0.0042973 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.337065 electrons x Angstroem Tr[quadrupol] -14431.297943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003324 eV added-field ion interaction -7.868579 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.78036766 Ewald energy TEWEN = 353122.57947985 -Hartree energ DENC = -403089.87875008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04045366 PAW double counting = 61964.73467725 -60343.43566369 entropy T*S EENTRO = 0.00072450 eigenvalues EBANDS = -2473.69012128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91819880 eV energy without entropy = -416.91892330 energy(sigma->0) = -416.91844030 -------------------------------------------------------------------------------------------------------- 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 -73.7306 2 -73.7246 3 -73.7347 4 -73.7206 5 -73.7299 6 -73.7159 7 -73.7285 8 -73.7222 9 -73.7277 10 -73.7258 11 -73.7303 12 -73.7294 13 -73.7232 14 -73.7219 15 -73.7277 16 -73.7213 17 -74.2533 18 -74.2476 19 -74.2508 20 -74.2442 21 -74.2417 22 -74.2480 23 -74.2393 24 -74.2492 25 -74.2500 26 -74.2484 27 -74.2425 28 -74.2480 29 -74.2507 30 -74.2570 31 -74.2384 32 -74.2610 33 -74.2898 34 -74.2453 35 -74.2822 36 -74.2611 37 -74.2417 38 -74.2529 39 -74.2465 40 -74.2583 41 -74.2453 42 -74.2528 43 -74.2469 44 -74.2409 45 -74.2319 46 -74.2517 47 -74.2716 48 -74.2414 49 -73.9029 50 -73.7117 51 -73.7915 52 -73.7140 53 -73.7572 54 -73.7455 55 -73.7459 56 -73.7593 57 -73.7277 58 -73.7400 59 -73.7519 60 -73.7319 61 -73.7697 62 -73.6953 63 -73.7600 64 -73.7633 65 -41.0491 66 -41.1543 67 -39.8767 68 -40.1438 69 -77.5956 70 -76.4217 71 -76.9084 72 -77.1282 73 -95.2007 E-fermi : -0.0815 XC(G=0): -5.1465 alpha+bet : -5.3955 Fermi energy: -0.0815100203 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0213 1.00000 2 -22.2359 1.00000 3 -21.5395 1.00000 4 -20.9278 1.00000 5 -10.8533 1.00000 6 -10.1180 1.00000 7 -9.6856 1.00000 8 -8.9562 1.00000 9 -8.3284 1.00000 10 -7.8785 1.00000 11 -7.8512 1.00000 12 -7.8467 1.00000 13 -7.8404 1.00000 14 -7.8388 1.00000 15 -7.8377 1.00000 16 -7.7439 1.00000 17 -7.2162 1.00000 18 -7.1573 1.00000 19 -7.1117 1.00000 20 -7.1037 1.00000 21 -6.9207 1.00000 22 -6.9176 1.00000 23 -6.9128 1.00000 24 -6.7902 1.00000 25 -6.7733 1.00000 26 -6.7712 1.00000 27 -6.7696 1.00000 28 -6.7619 1.00000 29 -6.7588 1.00000 30 -6.7510 1.00000 31 -6.7500 1.00000 32 -6.7450 1.00000 33 -6.6050 1.00000 34 -6.3104 1.00000 35 -6.3086 1.00000 36 -6.3053 1.00000 37 -6.0238 1.00000 38 -6.0185 1.00000 39 -6.0098 1.00000 40 -6.0084 1.00000 41 -6.0066 1.00000 42 -6.0062 1.00000 43 -6.0014 1.00000 44 -5.9989 1.00000 45 -5.9987 1.00000 46 -5.9971 1.00000 47 -5.9963 1.00000 48 -5.9944 1.00000 49 -5.9922 1.00000 50 -5.9910 1.00000 51 -5.9896 1.00000 52 -5.9058 1.00000 53 -5.9023 1.00000 54 -5.8971 1.00000 55 -5.8509 1.00000 56 -5.8445 1.00000 57 -5.8401 1.00000 58 -5.8392 1.00000 59 -5.8350 1.00000 60 -5.8335 1.00000 61 -5.6764 1.00000 62 -5.6667 1.00000 63 -5.6473 1.00000 64 -5.6432 1.00000 65 -5.6408 1.00000 66 -5.6393 1.00000 67 -5.5243 1.00000 68 -5.5228 1.00000 69 -5.5197 1.00000 70 -5.5178 1.00000 71 -5.5158 1.00000 72 -5.5129 1.00000 73 -5.2717 1.00000 74 -5.1877 1.00000 75 -5.1727 1.00000 76 -5.1704 1.00000 77 -5.1685 1.00000 78 -5.1661 1.00000 79 -5.1520 1.00000 80 -5.0991 1.00000 81 -5.0776 1.00000 82 -5.0714 1.00000 83 -5.0398 1.00000 84 -5.0107 1.00000 85 -5.0088 1.00000 86 -5.0029 1.00000 87 -4.9998 1.00000 88 -4.9750 1.00000 89 -4.9707 1.00000 90 -4.9669 1.00000 91 -4.9657 1.00000 92 -4.9642 1.00000 93 -4.9636 1.00000 94 -4.9455 1.00000 95 -4.7677 1.00000 96 -4.5769 1.00000 97 -4.5596 1.00000 98 -4.5571 1.00000 99 -4.5531 1.00000 100 -4.5496 1.00000 101 -4.5348 1.00000 102 -4.5120 1.00000 103 -4.5059 1.00000 104 -4.5041 1.00000 105 -4.5017 1.00000 106 -4.4979 1.00000 107 -4.4948 1.00000 108 -4.4941 1.00000 109 -4.4900 1.00000 110 -4.4890 1.00000 111 -4.4864 1.00000 112 -4.4810 1.00000 113 -4.4354 1.00000 114 -4.3828 1.00000 115 -4.3644 1.00000 116 -4.3634 1.00000 117 -4.3602 1.00000 118 -4.3575 1.00000 119 -4.3501 1.00000 120 -4.3132 1.00000 121 -4.1238 1.00000 122 -4.0850 1.00000 123 -4.0752 1.00000 124 -4.0684 1.00000 125 -4.0661 1.00000 126 -4.0626 1.00000 127 -4.0615 1.00000 128 -4.0584 1.00000 129 -4.0340 1.00000 130 -3.9881 1.00000 131 -3.9866 1.00000 132 -3.9783 1.00000 133 -3.9411 1.00000 134 -3.9229 1.00000 135 -3.9165 1.00000 136 -3.9129 1.00000 137 -3.9097 1.00000 138 -3.9072 1.00000 139 -3.9044 1.00000 140 -3.8475 1.00000 141 -3.7941 1.00000 142 -3.7738 1.00000 143 -3.7672 1.00000 144 -3.7620 1.00000 145 -3.7601 1.00000 146 -3.7583 1.00000 147 -3.7491 1.00000 148 -3.7474 1.00000 149 -3.7450 1.00000 150 -3.6393 1.00000 151 -3.6364 1.00000 152 -3.6300 1.00000 153 -3.5391 1.00000 154 -3.5338 1.00000 155 -3.5325 1.00000 156 -3.5274 1.00000 157 -3.5231 1.00000 158 -3.5145 1.00000 159 -3.4459 1.00000 160 -3.4400 1.00000 161 -3.4372 1.00000 162 -3.2855 1.00000 163 -3.2831 1.00000 164 -3.2822 1.00000 165 -3.2780 1.00000 166 -3.2764 1.00000 167 -3.2664 1.00000 168 -3.1890 1.00000 169 -3.1856 1.00000 170 -3.1817 1.00000 171 -3.1787 1.00000 172 -3.1680 1.00000 173 -3.1642 1.00000 174 -3.1509 1.00000 175 -3.1455 1.00000 176 -3.1173 1.00000 177 -3.1121 1.00000 178 -3.0976 1.00000 179 -3.0898 1.00000 180 -3.0849 1.00000 181 -3.0837 1.00000 182 -3.0814 1.00000 183 -3.0808 1.00000 184 -3.0779 1.00000 185 -3.0763 1.00000 186 -3.0752 1.00000 187 -3.0714 1.00000 188 -3.0696 1.00000 189 -3.0685 1.00000 190 -3.0652 1.00000 191 -3.0645 1.00000 192 -3.0614 1.00000 193 -3.0608 1.00000 194 -3.0535 1.00000 195 -3.0180 1.00000 196 -2.9536 1.00000 197 -2.9459 1.00000 198 -2.9456 1.00000 199 -2.9399 1.00000 200 -2.9364 1.00000 201 -2.9272 1.00000 202 -2.9046 1.00000 203 -2.8973 1.00000 204 -2.8926 1.00000 205 -2.8788 1.00000 206 -2.8688 1.00000 207 -2.8672 1.00000 208 -2.8130 1.00000 209 -2.7972 1.00000 210 -2.7894 1.00000 211 -2.7869 1.00000 212 -2.7740 1.00000 213 -2.7640 1.00000 214 -2.7571 1.00000 215 -2.7546 1.00000 216 -2.7453 1.00000 217 -2.6081 1.00000 218 -2.4908 1.00000 219 -2.3810 1.00000 220 -2.3781 1.00000 221 -2.3766 1.00000 222 -2.3717 1.00000 223 -2.3671 1.00000 224 -2.3631 1.00000 225 -2.3142 1.00000 226 -2.3094 1.00000 227 -2.3079 1.00000 228 -2.3068 1.00000 229 -2.3010 1.00000 230 -2.2978 1.00000 231 -2.2546 1.00000 232 -2.2491 1.00000 233 -2.2468 1.00000 234 -2.1913 1.00000 235 -2.1739 1.00000 236 -2.1685 1.00000 237 -2.1094 1.00000 238 -2.1083 1.00000 239 -2.1030 1.00000 240 -2.0956 1.00000 241 -2.0943 1.00000 242 -2.0871 1.00000 243 -2.0216 1.00000 244 -2.0164 1.00000 245 -2.0151 1.00000 246 -2.0105 1.00000 247 -1.9605 1.00000 248 -1.8979 1.00000 249 -1.7383 1.00000 250 -1.7267 1.00000 251 -1.7217 1.00000 252 -1.7096 1.00000 253 -1.7073 1.00000 254 -1.7038 1.00000 255 -1.6696 1.00000 256 -1.6560 1.00000 257 -1.6477 1.00000 258 -1.6348 1.00000 259 -1.6318 1.00000 260 -1.6281 1.00000 261 -1.6266 1.00000 262 -1.6180 1.00000 263 -1.5987 1.00000 264 -1.5967 1.00000 265 -1.5950 1.00000 266 -1.5917 1.00000 267 -1.5901 1.00000 268 -1.5755 1.00000 269 -1.4302 1.00000 270 -1.4269 1.00000 271 -1.4220 1.00000 272 -1.4119 1.00000 273 -1.4096 1.00000 274 -1.4048 1.00000 275 -1.3729 1.00000 276 -1.3616 1.00000 277 -1.3584 1.00000 278 -1.3523 1.00000 279 -1.3396 1.00000 280 -1.3158 1.00000 281 -1.3049 1.00000 282 -1.3006 1.00000 283 -1.2981 1.00000 284 -1.2939 1.00000 285 -1.2730 1.00000 286 -1.2667 1.00000 287 -1.2063 1.00000 288 -1.1574 1.00000 289 -1.1464 1.00000 290 -1.1416 1.00000 291 -1.1362 1.00000 292 -1.1346 1.00000 293 -1.1314 1.00000 294 -1.1181 1.00000 295 -1.0317 1.00000 296 -1.0258 1.00000 297 -1.0247 1.00000 298 -0.8522 1.00000 299 -0.8472 1.00000 300 -0.7958 1.00000 301 -0.6328 1.00000 302 -0.6248 1.00000 303 -0.6200 1.00000 304 -0.6139 1.00000 305 -0.6130 1.00000 306 -0.6116 1.00000 307 -0.5559 1.00000 308 -0.5532 1.00000 309 -0.4935 1.00000 310 -0.4318 1.00000 311 -0.4181 1.00000 312 -0.4167 1.00000 313 -0.4125 1.00000 314 -0.3761 1.00000 315 -0.3666 1.00000 316 -0.3010 1.00000 317 -0.2842 1.00000 318 -0.2578 1.00000 319 -0.2142 1.00056 320 -0.2124 1.00067 321 -0.2104 1.00081 322 -0.1071 0.87652 323 -0.0985 0.77029 324 -0.0496 0.06364 325 -0.0471 0.04465 326 -0.0465 0.04023 327 -0.0454 0.03238 328 -0.0420 0.01243 329 -0.0396 0.00072 330 -0.0372 -0.00897 331 -0.0359 -0.01331 332 -0.0306 -0.02688 333 -0.0290 -0.02964 334 -0.0243 -0.03437 335 -0.0155 -0.03424 336 0.0171 -0.00873 337 0.0184 -0.00805 338 0.0211 -0.00674 339 0.1529 -0.00000 340 0.1743 -0.00000 341 0.1838 -0.00000 342 0.1878 -0.00000 343 0.1978 -0.00000 344 0.1997 -0.00000 345 0.2001 -0.00000 346 0.2122 -0.00000 347 0.2166 -0.00000 348 0.2169 -0.00000 349 0.2215 -0.00000 350 0.2221 -0.00000 351 0.2253 -0.00000 352 0.2707 -0.00000 353 0.3231 -0.00000 354 0.4926 -0.00000 355 0.4964 -0.00000 356 0.5037 -0.00000 357 0.5334 -0.00000 358 0.5339 -0.00000 359 0.5350 -0.00000 360 0.5933 -0.00000 361 0.6474 -0.00000 362 0.8596 -0.00000 363 0.8645 -0.00000 364 0.9078 -0.00000 365 1.9822 0.00000 366 1.9845 0.00000 367 1.9859 0.00000 368 1.9872 0.00000 369 1.9880 0.00000 370 1.9893 0.00000 371 2.2341 0.00000 372 2.2662 0.00000 373 2.2762 0.00000 374 2.2964 0.00000 375 2.3044 0.00000 376 2.3212 0.00000 377 2.3242 0.00000 378 2.3318 0.00000 379 2.4446 0.00000 380 2.5080 0.00000 381 2.5168 0.00000 382 2.5218 0.00000 383 2.5252 0.00000 384 2.5469 0.00000 385 2.5813 0.00000 386 2.6513 0.00000 387 2.6627 0.00000 388 2.6692 0.00000 389 2.9932 0.00000 390 2.9990 0.00000 391 3.0120 0.00000 392 3.5952 0.00000 393 3.6132 0.00000 394 3.6245 0.00000 395 3.6400 0.00000 396 3.6802 0.00000 397 3.7131 0.00000 398 4.3228 0.00000 399 4.4492 0.00000 400 4.4801 0.00000 401 4.5748 0.00000 402 4.6049 0.00000 403 4.6472 0.00000 404 4.7570 0.00000 405 4.9374 0.00000 406 5.1790 0.00000 407 5.3746 0.00000 408 5.4090 0.00000 409 5.4688 0.00000 410 5.4919 0.00000 411 5.5029 0.00000 412 5.5050 0.00000 413 5.5666 0.00000 414 5.5846 0.00000 415 5.8106 0.00000 416 5.8256 0.00000 417 5.9225 0.00000 418 5.9587 0.00000 419 5.9845 0.00000 420 6.0130 0.00000 421 6.0649 0.00000 422 6.0821 0.00000 423 6.1318 0.00000 424 6.2584 0.00000 425 6.3610 0.00000 426 6.4174 0.00000 427 6.4601 0.00000 428 6.5125 0.00000 429 6.5382 0.00000 430 6.5993 0.00000 431 6.6283 0.00000 432 6.6997 0.00000 433 6.7642 0.00000 434 6.7794 0.00000 435 6.7891 0.00000 436 6.9200 0.00000 437 6.9619 0.00000 438 7.1132 0.00000 439 7.1752 0.00000 440 7.2003 0.00000 441 7.2426 0.00000 442 7.2649 0.00000 443 7.2915 0.00000 444 7.3036 0.00000 445 7.3231 0.00000 446 7.3775 0.00000 447 7.4981 0.00000 448 10.5484 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0212 1.00000 2 -22.2358 1.00000 3 -21.5394 1.00000 4 -20.9277 1.00000 5 -10.8532 1.00000 6 -10.1179 1.00000 7 -9.4421 1.00000 8 -8.9565 1.00000 9 -8.7621 1.00000 10 -8.1570 1.00000 11 -8.1485 1.00000 12 -8.0901 1.00000 13 -7.7663 1.00000 14 -7.4400 1.00000 15 -7.2618 1.00000 16 -7.2603 1.00000 17 -7.1335 1.00000 18 -7.1120 1.00000 19 -7.1019 1.00000 20 -6.9754 1.00000 21 -6.9277 1.00000 22 -6.9249 1.00000 23 -6.9203 1.00000 24 -6.9121 1.00000 25 -6.7556 1.00000 26 -6.7461 1.00000 27 -6.6911 1.00000 28 -6.6364 1.00000 29 -6.5863 1.00000 30 -6.5841 1.00000 31 -6.5459 1.00000 32 -6.5212 1.00000 33 -6.5138 1.00000 34 -6.4171 1.00000 35 -6.4081 1.00000 36 -6.3858 1.00000 37 -6.3073 1.00000 38 -6.3004 1.00000 39 -6.2923 1.00000 40 -6.1953 1.00000 41 -6.1852 1.00000 42 -6.1838 1.00000 43 -6.1598 1.00000 44 -6.1564 1.00000 45 -6.0494 1.00000 46 -6.0464 1.00000 47 -6.0343 1.00000 48 -5.9959 1.00000 49 -5.9515 1.00000 50 -5.9410 1.00000 51 -5.8749 1.00000 52 -5.8738 1.00000 53 -5.8512 1.00000 54 -5.8438 1.00000 55 -5.8235 1.00000 56 -5.8225 1.00000 57 -5.8081 1.00000 58 -5.7975 1.00000 59 -5.7849 1.00000 60 -5.7820 1.00000 61 -5.7789 1.00000 62 -5.7726 1.00000 63 -5.7684 1.00000 64 -5.7654 1.00000 65 -5.6882 1.00000 66 -5.6825 1.00000 67 -5.6168 1.00000 68 -5.6107 1.00000 69 -5.5553 1.00000 70 -5.5319 1.00000 71 -5.5176 1.00000 72 -5.4510 1.00000 73 -5.4390 1.00000 74 -5.4245 1.00000 75 -5.4233 1.00000 76 -5.3590 1.00000 77 -5.3540 1.00000 78 -5.2589 1.00000 79 -5.2336 1.00000 80 -5.2017 1.00000 81 -5.1253 1.00000 82 -5.1116 1.00000 83 -5.0676 1.00000 84 -5.0514 1.00000 85 -5.0262 1.00000 86 -5.0054 1.00000 87 -4.9900 1.00000 88 -4.9188 1.00000 89 -4.9031 1.00000 90 -4.8914 1.00000 91 -4.8768 1.00000 92 -4.8595 1.00000 93 -4.8333 1.00000 94 -4.8237 1.00000 95 -4.8117 1.00000 96 -4.7771 1.00000 97 -4.7435 1.00000 98 -4.7113 1.00000 99 -4.6913 1.00000 100 -4.6546 1.00000 101 -4.6286 1.00000 102 -4.6102 1.00000 103 -4.5996 1.00000 104 -4.5786 1.00000 105 -4.5694 1.00000 106 -4.5504 1.00000 107 -4.5261 1.00000 108 -4.5206 1.00000 109 -4.4595 1.00000 110 -4.4474 1.00000 111 -4.4308 1.00000 112 -4.4180 1.00000 113 -4.3860 1.00000 114 -4.3761 1.00000 115 -4.3584 1.00000 116 -4.3318 1.00000 117 -4.3264 1.00000 118 -4.2871 1.00000 119 -4.2030 1.00000 120 -4.1960 1.00000 121 -4.1801 1.00000 122 -4.1532 1.00000 123 -4.1481 1.00000 124 -4.0863 1.00000 125 -4.0773 1.00000 126 -4.0117 1.00000 127 -3.9994 1.00000 128 -3.9921 1.00000 129 -3.9881 1.00000 130 -3.9747 1.00000 131 -3.9499 1.00000 132 -3.9014 1.00000 133 -3.8898 1.00000 134 -3.8840 1.00000 135 -3.8786 1.00000 136 -3.8725 1.00000 137 -3.8477 1.00000 138 -3.8358 1.00000 139 -3.8210 1.00000 140 -3.8099 1.00000 141 -3.7965 1.00000 142 -3.7838 1.00000 143 -3.7667 1.00000 144 -3.7569 1.00000 145 -3.7314 1.00000 146 -3.7158 1.00000 147 -3.6945 1.00000 148 -3.6228 1.00000 149 -3.6018 1.00000 150 -3.5916 1.00000 151 -3.5786 1.00000 152 -3.5750 1.00000 153 -3.5661 1.00000 154 -3.5574 1.00000 155 -3.5437 1.00000 156 -3.5075 1.00000 157 -3.4964 1.00000 158 -3.4826 1.00000 159 -3.4564 1.00000 160 -3.4519 1.00000 161 -3.4259 1.00000 162 -3.4145 1.00000 163 -3.3819 1.00000 164 -3.3772 1.00000 165 -3.3726 1.00000 166 -3.3641 1.00000 167 -3.3563 1.00000 168 -3.3499 1.00000 169 -3.3204 1.00000 170 -3.3122 1.00000 171 -3.3044 1.00000 172 -3.2566 1.00000 173 -3.2525 1.00000 174 -3.2482 1.00000 175 -3.2348 1.00000 176 -3.2187 1.00000 177 -3.2040 1.00000 178 -3.1975 1.00000 179 -3.1868 1.00000 180 -3.1783 1.00000 181 -3.1692 1.00000 182 -3.1485 1.00000 183 -3.1220 1.00000 184 -3.0900 1.00000 185 -3.0837 1.00000 186 -3.0749 1.00000 187 -3.0547 1.00000 188 -3.0522 1.00000 189 -3.0367 1.00000 190 -3.0309 1.00000 191 -3.0243 1.00000 192 -3.0148 1.00000 193 -3.0104 1.00000 194 -3.0064 1.00000 195 -2.9861 1.00000 196 -2.9803 1.00000 197 -2.9773 1.00000 198 -2.9707 1.00000 199 -2.9076 1.00000 200 -2.8928 1.00000 201 -2.8443 1.00000 202 -2.8210 1.00000 203 -2.7902 1.00000 204 -2.7595 1.00000 205 -2.7341 1.00000 206 -2.7199 1.00000 207 -2.7102 1.00000 208 -2.6979 1.00000 209 -2.6821 1.00000 210 -2.6199 1.00000 211 -2.5992 1.00000 212 -2.5933 1.00000 213 -2.5889 1.00000 214 -2.5815 1.00000 215 -2.5624 1.00000 216 -2.4376 1.00000 217 -2.4290 1.00000 218 -2.4225 1.00000 219 -2.4145 1.00000 220 -2.3841 1.00000 221 -2.3631 1.00000 222 -2.2670 1.00000 223 -2.2589 1.00000 224 -2.2536 1.00000 225 -2.2515 1.00000 226 -2.2431 1.00000 227 -2.2413 1.00000 228 -2.2385 1.00000 229 -2.2331 1.00000 230 -2.2184 1.00000 231 -2.2150 1.00000 232 -2.1939 1.00000 233 -2.1784 1.00000 234 -2.1559 1.00000 235 -2.1447 1.00000 236 -2.1322 1.00000 237 -2.1276 1.00000 238 -2.0513 1.00000 239 -2.0476 1.00000 240 -2.0361 1.00000 241 -2.0281 1.00000 242 -1.9938 1.00000 243 -1.9816 1.00000 244 -1.9487 1.00000 245 -1.9132 1.00000 246 -1.8682 1.00000 247 -1.8434 1.00000 248 -1.8188 1.00000 249 -1.8040 1.00000 250 -1.7948 1.00000 251 -1.7729 1.00000 252 -1.7592 1.00000 253 -1.6915 1.00000 254 -1.6675 1.00000 255 -1.6601 1.00000 256 -1.6360 1.00000 257 -1.5902 1.00000 258 -1.5832 1.00000 259 -1.5008 1.00000 260 -1.4808 1.00000 261 -1.4763 1.00000 262 -1.4601 1.00000 263 -1.4472 1.00000 264 -1.4421 1.00000 265 -1.4332 1.00000 266 -1.3906 1.00000 267 -1.3832 1.00000 268 -1.3091 1.00000 269 -1.2962 1.00000 270 -1.2751 1.00000 271 -1.2706 1.00000 272 -1.2619 1.00000 273 -1.2508 1.00000 274 -1.2215 1.00000 275 -1.2011 1.00000 276 -1.1940 1.00000 277 -1.1882 1.00000 278 -1.1805 1.00000 279 -1.1753 1.00000 280 -1.1675 1.00000 281 -1.1447 1.00000 282 -1.1409 1.00000 283 -1.1138 1.00000 284 -1.0981 1.00000 285 -1.0850 1.00000 286 -1.0604 1.00000 287 -1.0537 1.00000 288 -1.0275 1.00000 289 -1.0170 1.00000 290 -0.9824 1.00000 291 -0.9742 1.00000 292 -0.9319 1.00000 293 -0.9180 1.00000 294 -0.9160 1.00000 295 -0.9127 1.00000 296 -0.9021 1.00000 297 -0.8620 1.00000 298 -0.7601 1.00000 299 -0.7506 1.00000 300 -0.7129 1.00000 301 -0.7028 1.00000 302 -0.6920 1.00000 303 -0.6871 1.00000 304 -0.6641 1.00000 305 -0.6422 1.00000 306 -0.6241 1.00000 307 -0.5859 1.00000 308 -0.5762 1.00000 309 -0.5589 1.00000 310 -0.5286 1.00000 311 -0.5125 1.00000 312 -0.5064 1.00000 313 -0.4933 1.00000 314 -0.4597 1.00000 315 -0.4480 1.00000 316 -0.4423 1.00000 317 -0.4015 1.00000 318 -0.3956 1.00000 319 -0.3885 1.00000 320 -0.3599 1.00000 321 -0.3356 1.00000 322 -0.3213 1.00000 323 -0.2932 1.00000 324 -0.2850 1.00000 325 -0.2707 1.00000 326 -0.2653 1.00000 327 -0.2582 1.00000 328 -0.2503 1.00001 329 -0.2461 1.00002 330 -0.2142 1.00057 331 -0.2077 1.00104 332 -0.2041 1.00144 333 -0.1974 1.00252 334 -0.1894 1.00466 335 -0.1801 1.00876 336 -0.1647 1.02014 337 -0.0949 0.71744 338 -0.0701 0.31307 339 -0.0690 0.29534 340 -0.0651 0.23768 341 -0.0153 -0.03413 342 -0.0072 -0.02824 343 -0.0037 -0.02509 344 -0.0016 -0.02313 345 0.0036 -0.01844 346 0.0077 -0.01505 347 0.0324 -0.00295 348 0.0358 -0.00224 349 0.1530 -0.00000 350 0.1916 -0.00000 351 0.1980 -0.00000 352 0.2244 -0.00000 353 0.2296 -0.00000 354 0.2537 -0.00000 355 0.2580 -0.00000 356 0.2672 -0.00000 357 0.4608 -0.00000 358 0.5711 -0.00000 359 0.5926 -0.00000 360 0.5954 -0.00000 361 0.6236 -0.00000 362 0.6935 -0.00000 363 0.7396 -0.00000 364 0.7730 -0.00000 365 0.7881 -0.00000 366 0.8710 -0.00000 367 1.4028 0.00000 368 1.5307 0.00000 369 1.5389 0.00000 370 1.6123 0.00000 371 1.7013 0.00000 372 1.7969 0.00000 373 1.8520 0.00000 374 1.9025 0.00000 375 1.9058 0.00000 376 1.9973 0.00000 377 2.0770 0.00000 378 2.2299 0.00000 379 2.2399 0.00000 380 2.4133 0.00000 381 2.4231 0.00000 382 2.8665 0.00000 383 2.8951 0.00000 384 2.9155 0.00000 385 2.9518 0.00000 386 3.1026 0.00000 387 3.1936 0.00000 388 3.4490 0.00000 389 3.4497 0.00000 390 3.4893 0.00000 391 3.5009 0.00000 392 3.8808 0.00000 393 3.9371 0.00000 394 4.0287 0.00000 395 4.0943 0.00000 396 4.1528 0.00000 397 4.2284 0.00000 398 4.2453 0.00000 399 4.3701 0.00000 400 4.3927 0.00000 401 4.6873 0.00000 402 4.8940 0.00000 403 5.1031 0.00000 404 5.1777 0.00000 405 5.1803 0.00000 406 5.2538 0.00000 407 5.3355 0.00000 408 5.3760 0.00000 409 5.4646 0.00000 410 5.4999 0.00000 411 5.5687 0.00000 412 5.6358 0.00000 413 5.6575 0.00000 414 5.7527 0.00000 415 5.8076 0.00000 416 5.8597 0.00000 417 5.8760 0.00000 418 5.9301 0.00000 419 5.9819 0.00000 420 6.0572 0.00000 421 6.0948 0.00000 422 6.1100 0.00000 423 6.1169 0.00000 424 6.1249 0.00000 425 6.1443 0.00000 426 6.1742 0.00000 427 6.2186 0.00000 428 6.2435 0.00000 429 6.3182 0.00000 430 6.4119 0.00000 431 6.4207 0.00000 432 6.5432 0.00000 433 6.6337 0.00000 434 6.6826 0.00000 435 6.7632 0.00000 436 6.8036 0.00000 437 6.8567 0.00000 438 6.8842 0.00000 439 6.9088 0.00000 440 6.9161 0.00000 441 6.9309 0.00000 442 6.9769 0.00000 443 7.0086 0.00000 444 7.0596 0.00000 445 7.0975 0.00000 446 7.1798 0.00000 447 7.2403 0.00000 448 7.3413 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0212 1.00000 2 -22.2358 1.00000 3 -21.5394 1.00000 4 -20.9277 1.00000 5 -10.8532 1.00000 6 -10.1179 1.00000 7 -9.4421 1.00000 8 -8.9561 1.00000 9 -8.7624 1.00000 10 -8.1571 1.00000 11 -8.1488 1.00000 12 -8.0900 1.00000 13 -7.7652 1.00000 14 -7.4419 1.00000 15 -7.2617 1.00000 16 -7.2596 1.00000 17 -7.1356 1.00000 18 -7.1120 1.00000 19 -7.1007 1.00000 20 -6.9747 1.00000 21 -6.9308 1.00000 22 -6.9256 1.00000 23 -6.9158 1.00000 24 -6.9137 1.00000 25 -6.7476 1.00000 26 -6.7440 1.00000 27 -6.6931 1.00000 28 -6.6457 1.00000 29 -6.5851 1.00000 30 -6.5830 1.00000 31 -6.5380 1.00000 32 -6.5207 1.00000 33 -6.5157 1.00000 34 -6.4175 1.00000 35 -6.4136 1.00000 36 -6.3872 1.00000 37 -6.3070 1.00000 38 -6.3028 1.00000 39 -6.2926 1.00000 40 -6.1976 1.00000 41 -6.1859 1.00000 42 -6.1818 1.00000 43 -6.1588 1.00000 44 -6.1560 1.00000 45 -6.0500 1.00000 46 -6.0462 1.00000 47 -6.0311 1.00000 48 -5.9898 1.00000 49 -5.9466 1.00000 50 -5.9452 1.00000 51 -5.8809 1.00000 52 -5.8737 1.00000 53 -5.8504 1.00000 54 -5.8472 1.00000 55 -5.8276 1.00000 56 -5.8219 1.00000 57 -5.8059 1.00000 58 -5.7935 1.00000 59 -5.7845 1.00000 60 -5.7806 1.00000 61 -5.7780 1.00000 62 -5.7720 1.00000 63 -5.7686 1.00000 64 -5.7655 1.00000 65 -5.6901 1.00000 66 -5.6864 1.00000 67 -5.6158 1.00000 68 -5.6129 1.00000 69 -5.5505 1.00000 70 -5.5334 1.00000 71 -5.5189 1.00000 72 -5.4536 1.00000 73 -5.4389 1.00000 74 -5.4251 1.00000 75 -5.4228 1.00000 76 -5.3590 1.00000 77 -5.3557 1.00000 78 -5.2566 1.00000 79 -5.2374 1.00000 80 -5.2058 1.00000 81 -5.1253 1.00000 82 -5.1075 1.00000 83 -5.0568 1.00000 84 -5.0537 1.00000 85 -5.0258 1.00000 86 -5.0081 1.00000 87 -4.9939 1.00000 88 -4.9263 1.00000 89 -4.9025 1.00000 90 -4.8841 1.00000 91 -4.8783 1.00000 92 -4.8510 1.00000 93 -4.8370 1.00000 94 -4.8187 1.00000 95 -4.8128 1.00000 96 -4.7929 1.00000 97 -4.7277 1.00000 98 -4.7144 1.00000 99 -4.6985 1.00000 100 -4.6559 1.00000 101 -4.6410 1.00000 102 -4.6073 1.00000 103 -4.5966 1.00000 104 -4.5779 1.00000 105 -4.5736 1.00000 106 -4.5530 1.00000 107 -4.5258 1.00000 108 -4.4959 1.00000 109 -4.4582 1.00000 110 -4.4513 1.00000 111 -4.4320 1.00000 112 -4.4111 1.00000 113 -4.3979 1.00000 114 -4.3736 1.00000 115 -4.3579 1.00000 116 -4.3345 1.00000 117 -4.3281 1.00000 118 -4.2854 1.00000 119 -4.1977 1.00000 120 -4.1932 1.00000 121 -4.1835 1.00000 122 -4.1559 1.00000 123 -4.1437 1.00000 124 -4.0937 1.00000 125 -4.0802 1.00000 126 -4.0096 1.00000 127 -4.0006 1.00000 128 -3.9926 1.00000 129 -3.9783 1.00000 130 -3.9568 1.00000 131 -3.9553 1.00000 132 -3.8993 1.00000 133 -3.8899 1.00000 134 -3.8844 1.00000 135 -3.8834 1.00000 136 -3.8747 1.00000 137 -3.8526 1.00000 138 -3.8429 1.00000 139 -3.8208 1.00000 140 -3.8115 1.00000 141 -3.7976 1.00000 142 -3.7807 1.00000 143 -3.7632 1.00000 144 -3.7589 1.00000 145 -3.7278 1.00000 146 -3.7069 1.00000 147 -3.6844 1.00000 148 -3.6253 1.00000 149 -3.5953 1.00000 150 -3.5884 1.00000 151 -3.5830 1.00000 152 -3.5758 1.00000 153 -3.5684 1.00000 154 -3.5511 1.00000 155 -3.5322 1.00000 156 -3.4973 1.00000 157 -3.4924 1.00000 158 -3.4814 1.00000 159 -3.4565 1.00000 160 -3.4483 1.00000 161 -3.4262 1.00000 162 -3.4214 1.00000 163 -3.3883 1.00000 164 -3.3796 1.00000 165 -3.3706 1.00000 166 -3.3662 1.00000 167 -3.3573 1.00000 168 -3.3403 1.00000 169 -3.3263 1.00000 170 -3.3168 1.00000 171 -3.3095 1.00000 172 -3.2606 1.00000 173 -3.2474 1.00000 174 -3.2408 1.00000 175 -3.2303 1.00000 176 -3.2212 1.00000 177 -3.2121 1.00000 178 -3.1943 1.00000 179 -3.1899 1.00000 180 -3.1779 1.00000 181 -3.1733 1.00000 182 -3.1594 1.00000 183 -3.1157 1.00000 184 -3.0974 1.00000 185 -3.0870 1.00000 186 -3.0723 1.00000 187 -3.0599 1.00000 188 -3.0541 1.00000 189 -3.0352 1.00000 190 -3.0302 1.00000 191 -3.0210 1.00000 192 -3.0172 1.00000 193 -3.0092 1.00000 194 -3.0047 1.00000 195 -2.9879 1.00000 196 -2.9821 1.00000 197 -2.9780 1.00000 198 -2.9675 1.00000 199 -2.9193 1.00000 200 -2.9064 1.00000 201 -2.8311 1.00000 202 -2.8098 1.00000 203 -2.8030 1.00000 204 -2.7884 1.00000 205 -2.7284 1.00000 206 -2.7226 1.00000 207 -2.7094 1.00000 208 -2.7027 1.00000 209 -2.6674 1.00000 210 -2.6454 1.00000 211 -2.6009 1.00000 212 -2.5910 1.00000 213 -2.5863 1.00000 214 -2.5714 1.00000 215 -2.5332 1.00000 216 -2.4379 1.00000 217 -2.4265 1.00000 218 -2.4241 1.00000 219 -2.4138 1.00000 220 -2.4050 1.00000 221 -2.3764 1.00000 222 -2.2654 1.00000 223 -2.2603 1.00000 224 -2.2573 1.00000 225 -2.2510 1.00000 226 -2.2495 1.00000 227 -2.2469 1.00000 228 -2.2410 1.00000 229 -2.2333 1.00000 230 -2.2191 1.00000 231 -2.2089 1.00000 232 -2.1900 1.00000 233 -2.1762 1.00000 234 -2.1510 1.00000 235 -2.1434 1.00000 236 -2.1340 1.00000 237 -2.1216 1.00000 238 -2.0520 1.00000 239 -2.0427 1.00000 240 -2.0385 1.00000 241 -2.0344 1.00000 242 -1.9905 1.00000 243 -1.9763 1.00000 244 -1.9370 1.00000 245 -1.8935 1.00000 246 -1.8677 1.00000 247 -1.8423 1.00000 248 -1.8322 1.00000 249 -1.8064 1.00000 250 -1.7882 1.00000 251 -1.7723 1.00000 252 -1.7617 1.00000 253 -1.6893 1.00000 254 -1.6809 1.00000 255 -1.6603 1.00000 256 -1.6473 1.00000 257 -1.5871 1.00000 258 -1.5839 1.00000 259 -1.4980 1.00000 260 -1.4852 1.00000 261 -1.4755 1.00000 262 -1.4589 1.00000 263 -1.4483 1.00000 264 -1.4385 1.00000 265 -1.4234 1.00000 266 -1.3917 1.00000 267 -1.3857 1.00000 268 -1.3048 1.00000 269 -1.2936 1.00000 270 -1.2736 1.00000 271 -1.2688 1.00000 272 -1.2563 1.00000 273 -1.2484 1.00000 274 -1.2210 1.00000 275 -1.2161 1.00000 276 -1.1960 1.00000 277 -1.1906 1.00000 278 -1.1843 1.00000 279 -1.1766 1.00000 280 -1.1719 1.00000 281 -1.1458 1.00000 282 -1.1411 1.00000 283 -1.1206 1.00000 284 -1.1057 1.00000 285 -1.0814 1.00000 286 -1.0680 1.00000 287 -1.0562 1.00000 288 -1.0192 1.00000 289 -1.0091 1.00000 290 -0.9811 1.00000 291 -0.9735 1.00000 292 -0.9329 1.00000 293 -0.9185 1.00000 294 -0.9158 1.00000 295 -0.9122 1.00000 296 -0.8994 1.00000 297 -0.8770 1.00000 298 -0.7624 1.00000 299 -0.7510 1.00000 300 -0.7176 1.00000 301 -0.7039 1.00000 302 -0.6932 1.00000 303 -0.6816 1.00000 304 -0.6552 1.00000 305 -0.6426 1.00000 306 -0.6169 1.00000 307 -0.5879 1.00000 308 -0.5764 1.00000 309 -0.5605 1.00000 310 -0.5203 1.00000 311 -0.5121 1.00000 312 -0.5006 1.00000 313 -0.4948 1.00000 314 -0.4596 1.00000 315 -0.4435 1.00000 316 -0.4395 1.00000 317 -0.4043 1.00000 318 -0.3922 1.00000 319 -0.3886 1.00000 320 -0.3602 1.00000 321 -0.3330 1.00000 322 -0.3244 1.00000 323 -0.2982 1.00000 324 -0.2885 1.00000 325 -0.2666 1.00000 326 -0.2649 1.00000 327 -0.2569 1.00000 328 -0.2494 1.00001 329 -0.2398 1.00004 330 -0.2160 1.00048 331 -0.2061 1.00120 332 -0.2034 1.00153 333 -0.1983 1.00233 334 -0.1856 1.00610 335 -0.1775 1.01027 336 -0.1546 1.02929 337 -0.0934 0.69453 338 -0.0707 0.32176 339 -0.0677 0.27634 340 -0.0651 0.23856 341 -0.0147 -0.03382 342 -0.0101 -0.03067 343 -0.0059 -0.02712 344 -0.0000 -0.02171 345 0.0014 -0.02039 346 0.0045 -0.01764 347 0.0328 -0.00284 348 0.0355 -0.00230 349 0.1614 -0.00000 350 0.1761 -0.00000 351 0.1928 -0.00000 352 0.2259 -0.00000 353 0.2327 -0.00000 354 0.2549 -0.00000 355 0.2614 -0.00000 356 0.2677 -0.00000 357 0.4556 -0.00000 358 0.5737 -0.00000 359 0.5916 -0.00000 360 0.5954 -0.00000 361 0.6240 -0.00000 362 0.7077 -0.00000 363 0.7363 -0.00000 364 0.7750 -0.00000 365 0.7947 -0.00000 366 0.8669 -0.00000 367 1.4009 0.00000 368 1.5302 0.00000 369 1.5343 0.00000 370 1.6103 0.00000 371 1.6995 0.00000 372 1.8075 0.00000 373 1.8457 0.00000 374 1.9018 0.00000 375 1.9028 0.00000 376 2.0066 0.00000 377 2.0824 0.00000 378 2.2263 0.00000 379 2.2371 0.00000 380 2.4085 0.00000 381 2.4182 0.00000 382 2.8724 0.00000 383 2.8883 0.00000 384 2.9159 0.00000 385 2.9510 0.00000 386 3.0933 0.00000 387 3.1925 0.00000 388 3.4485 0.00000 389 3.4501 0.00000 390 3.4785 0.00000 391 3.4981 0.00000 392 3.8897 0.00000 393 3.9248 0.00000 394 4.0583 0.00000 395 4.0846 0.00000 396 4.1574 0.00000 397 4.2261 0.00000 398 4.2446 0.00000 399 4.3736 0.00000 400 4.3951 0.00000 401 4.6446 0.00000 402 4.9179 0.00000 403 5.1598 0.00000 404 5.1790 0.00000 405 5.1835 0.00000 406 5.2739 0.00000 407 5.3349 0.00000 408 5.3922 0.00000 409 5.4613 0.00000 410 5.4979 0.00000 411 5.5896 0.00000 412 5.6011 0.00000 413 5.6597 0.00000 414 5.7001 0.00000 415 5.8019 0.00000 416 5.8367 0.00000 417 5.8576 0.00000 418 5.8860 0.00000 419 5.9437 0.00000 420 6.0562 0.00000 421 6.0701 0.00000 422 6.0939 0.00000 423 6.1144 0.00000 424 6.1201 0.00000 425 6.1334 0.00000 426 6.1807 0.00000 427 6.2402 0.00000 428 6.2773 0.00000 429 6.3276 0.00000 430 6.4036 0.00000 431 6.4682 0.00000 432 6.5851 0.00000 433 6.6145 0.00000 434 6.6964 0.00000 435 6.7651 0.00000 436 6.8374 0.00000 437 6.8545 0.00000 438 6.8821 0.00000 439 6.9060 0.00000 440 6.9304 0.00000 441 6.9428 0.00000 442 6.9778 0.00000 443 7.0234 0.00000 444 7.0547 0.00000 445 7.0856 0.00000 446 7.1384 0.00000 447 7.1825 0.00000 448 7.3191 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.0212 1.00000 2 -22.2357 1.00000 3 -21.5394 1.00000 4 -20.9277 1.00000 5 -10.8532 1.00000 6 -10.1180 1.00000 7 -9.4421 1.00000 8 -8.9569 1.00000 9 -8.7618 1.00000 10 -8.1549 1.00000 11 -8.1496 1.00000 12 -8.0902 1.00000 13 -7.7670 1.00000 14 -7.4378 1.00000 15 -7.2612 1.00000 16 -7.2590 1.00000 17 -7.1344 1.00000 18 -7.1126 1.00000 19 -7.1036 1.00000 20 -6.9739 1.00000 21 -6.9309 1.00000 22 -6.9278 1.00000 23 -6.9229 1.00000 24 -6.9153 1.00000 25 -6.7565 1.00000 26 -6.7430 1.00000 27 -6.6888 1.00000 28 -6.6303 1.00000 29 -6.5865 1.00000 30 -6.5808 1.00000 31 -6.5478 1.00000 32 -6.5196 1.00000 33 -6.5135 1.00000 34 -6.4188 1.00000 35 -6.4134 1.00000 36 -6.3846 1.00000 37 -6.3045 1.00000 38 -6.2999 1.00000 39 -6.2932 1.00000 40 -6.1961 1.00000 41 -6.1858 1.00000 42 -6.1831 1.00000 43 -6.1602 1.00000 44 -6.1573 1.00000 45 -6.0529 1.00000 46 -6.0474 1.00000 47 -6.0314 1.00000 48 -5.9915 1.00000 49 -5.9477 1.00000 50 -5.9445 1.00000 51 -5.8734 1.00000 52 -5.8688 1.00000 53 -5.8511 1.00000 54 -5.8455 1.00000 55 -5.8265 1.00000 56 -5.8219 1.00000 57 -5.8044 1.00000 58 -5.7963 1.00000 59 -5.7860 1.00000 60 -5.7819 1.00000 61 -5.7767 1.00000 62 -5.7740 1.00000 63 -5.7684 1.00000 64 -5.7643 1.00000 65 -5.6904 1.00000 66 -5.6826 1.00000 67 -5.6184 1.00000 68 -5.6129 1.00000 69 -5.5530 1.00000 70 -5.5359 1.00000 71 -5.5214 1.00000 72 -5.4466 1.00000 73 -5.4386 1.00000 74 -5.4247 1.00000 75 -5.4227 1.00000 76 -5.3614 1.00000 77 -5.3567 1.00000 78 -5.2565 1.00000 79 -5.2332 1.00000 80 -5.2094 1.00000 81 -5.1282 1.00000 82 -5.1149 1.00000 83 -5.0756 1.00000 84 -5.0387 1.00000 85 -5.0206 1.00000 86 -5.0036 1.00000 87 -4.9939 1.00000 88 -4.9196 1.00000 89 -4.8998 1.00000 90 -4.8968 1.00000 91 -4.8720 1.00000 92 -4.8572 1.00000 93 -4.8339 1.00000 94 -4.8241 1.00000 95 -4.8078 1.00000 96 -4.7814 1.00000 97 -4.7448 1.00000 98 -4.7111 1.00000 99 -4.6891 1.00000 100 -4.6504 1.00000 101 -4.6265 1.00000 102 -4.6075 1.00000 103 -4.6017 1.00000 104 -4.5796 1.00000 105 -4.5704 1.00000 106 -4.5499 1.00000 107 -4.5322 1.00000 108 -4.5173 1.00000 109 -4.4578 1.00000 110 -4.4503 1.00000 111 -4.4279 1.00000 112 -4.4199 1.00000 113 -4.3963 1.00000 114 -4.3724 1.00000 115 -4.3558 1.00000 116 -4.3329 1.00000 117 -4.3234 1.00000 118 -4.2819 1.00000 119 -4.2052 1.00000 120 -4.1981 1.00000 121 -4.1927 1.00000 122 -4.1553 1.00000 123 -4.1479 1.00000 124 -4.0826 1.00000 125 -4.0684 1.00000 126 -4.0091 1.00000 127 -4.0009 1.00000 128 -3.9877 1.00000 129 -3.9825 1.00000 130 -3.9567 1.00000 131 -3.9479 1.00000 132 -3.9061 1.00000 133 -3.8886 1.00000 134 -3.8846 1.00000 135 -3.8823 1.00000 136 -3.8725 1.00000 137 -3.8494 1.00000 138 -3.8337 1.00000 139 -3.8195 1.00000 140 -3.8109 1.00000 141 -3.8049 1.00000 142 -3.7841 1.00000 143 -3.7672 1.00000 144 -3.7640 1.00000 145 -3.7325 1.00000 146 -3.7115 1.00000 147 -3.6966 1.00000 148 -3.6219 1.00000 149 -3.5950 1.00000 150 -3.5879 1.00000 151 -3.5793 1.00000 152 -3.5730 1.00000 153 -3.5673 1.00000 154 -3.5483 1.00000 155 -3.5330 1.00000 156 -3.4972 1.00000 157 -3.4949 1.00000 158 -3.4791 1.00000 159 -3.4602 1.00000 160 -3.4562 1.00000 161 -3.4292 1.00000 162 -3.4125 1.00000 163 -3.3891 1.00000 164 -3.3824 1.00000 165 -3.3735 1.00000 166 -3.3673 1.00000 167 -3.3591 1.00000 168 -3.3485 1.00000 169 -3.3360 1.00000 170 -3.3154 1.00000 171 -3.3084 1.00000 172 -3.2609 1.00000 173 -3.2487 1.00000 174 -3.2440 1.00000 175 -3.2307 1.00000 176 -3.2204 1.00000 177 -3.2109 1.00000 178 -3.2021 1.00000 179 -3.1896 1.00000 180 -3.1799 1.00000 181 -3.1731 1.00000 182 -3.1566 1.00000 183 -3.1148 1.00000 184 -3.0995 1.00000 185 -3.0879 1.00000 186 -3.0653 1.00000 187 -3.0588 1.00000 188 -3.0524 1.00000 189 -3.0394 1.00000 190 -3.0264 1.00000 191 -3.0197 1.00000 192 -3.0124 1.00000 193 -3.0020 1.00000 194 -2.9955 1.00000 195 -2.9856 1.00000 196 -2.9826 1.00000 197 -2.9753 1.00000 198 -2.9640 1.00000 199 -2.9186 1.00000 200 -2.9052 1.00000 201 -2.8312 1.00000 202 -2.8192 1.00000 203 -2.8011 1.00000 204 -2.7692 1.00000 205 -2.7312 1.00000 206 -2.7236 1.00000 207 -2.7087 1.00000 208 -2.6983 1.00000 209 -2.6795 1.00000 210 -2.6511 1.00000 211 -2.6010 1.00000 212 -2.5993 1.00000 213 -2.5889 1.00000 214 -2.5711 1.00000 215 -2.5505 1.00000 216 -2.4346 1.00000 217 -2.4318 1.00000 218 -2.4207 1.00000 219 -2.4178 1.00000 220 -2.3927 1.00000 221 -2.3692 1.00000 222 -2.2667 1.00000 223 -2.2593 1.00000 224 -2.2527 1.00000 225 -2.2488 1.00000 226 -2.2449 1.00000 227 -2.2432 1.00000 228 -2.2399 1.00000 229 -2.2335 1.00000 230 -2.2232 1.00000 231 -2.2115 1.00000 232 -2.1891 1.00000 233 -2.1749 1.00000 234 -2.1464 1.00000 235 -2.1449 1.00000 236 -2.1289 1.00000 237 -2.1216 1.00000 238 -2.0515 1.00000 239 -2.0448 1.00000 240 -2.0394 1.00000 241 -2.0253 1.00000 242 -1.9905 1.00000 243 -1.9726 1.00000 244 -1.9551 1.00000 245 -1.8909 1.00000 246 -1.8701 1.00000 247 -1.8390 1.00000 248 -1.8286 1.00000 249 -1.7981 1.00000 250 -1.7846 1.00000 251 -1.7829 1.00000 252 -1.7666 1.00000 253 -1.6870 1.00000 254 -1.6808 1.00000 255 -1.6537 1.00000 256 -1.6515 1.00000 257 -1.5851 1.00000 258 -1.5818 1.00000 259 -1.5064 1.00000 260 -1.4853 1.00000 261 -1.4819 1.00000 262 -1.4562 1.00000 263 -1.4549 1.00000 264 -1.4369 1.00000 265 -1.4263 1.00000 266 -1.3927 1.00000 267 -1.3728 1.00000 268 -1.3050 1.00000 269 -1.2870 1.00000 270 -1.2785 1.00000 271 -1.2715 1.00000 272 -1.2611 1.00000 273 -1.2539 1.00000 274 -1.2171 1.00000 275 -1.2117 1.00000 276 -1.1926 1.00000 277 -1.1860 1.00000 278 -1.1815 1.00000 279 -1.1696 1.00000 280 -1.1666 1.00000 281 -1.1451 1.00000 282 -1.1407 1.00000 283 -1.1174 1.00000 284 -1.1095 1.00000 285 -1.0793 1.00000 286 -1.0679 1.00000 287 -1.0525 1.00000 288 -1.0329 1.00000 289 -1.0186 1.00000 290 -0.9802 1.00000 291 -0.9766 1.00000 292 -0.9277 1.00000 293 -0.9184 1.00000 294 -0.9140 1.00000 295 -0.9118 1.00000 296 -0.8905 1.00000 297 -0.8746 1.00000 298 -0.7578 1.00000 299 -0.7474 1.00000 300 -0.7375 1.00000 301 -0.7054 1.00000 302 -0.6964 1.00000 303 -0.6880 1.00000 304 -0.6437 1.00000 305 -0.6428 1.00000 306 -0.6214 1.00000 307 -0.5856 1.00000 308 -0.5756 1.00000 309 -0.5591 1.00000 310 -0.5197 1.00000 311 -0.5111 1.00000 312 -0.5076 1.00000 313 -0.4879 1.00000 314 -0.4593 1.00000 315 -0.4483 1.00000 316 -0.4469 1.00000 317 -0.4015 1.00000 318 -0.3941 1.00000 319 -0.3892 1.00000 320 -0.3612 1.00000 321 -0.3369 1.00000 322 -0.3218 1.00000 323 -0.2953 1.00000 324 -0.2862 1.00000 325 -0.2746 1.00000 326 -0.2680 1.00000 327 -0.2559 1.00000 328 -0.2490 1.00001 329 -0.2441 1.00002 330 -0.2132 1.00063 331 -0.2093 1.00090 332 -0.2023 1.00167 333 -0.1978 1.00243 334 -0.1940 1.00329 335 -0.1711 1.01474 336 -0.1630 1.02167 337 -0.0885 0.61646 338 -0.0736 0.36767 339 -0.0630 0.20970 340 -0.0600 0.17048 341 -0.0096 -0.03026 342 -0.0054 -0.02661 343 -0.0006 -0.02224 344 0.0016 -0.02021 345 0.0048 -0.01738 346 0.0094 -0.01375 347 0.0342 -0.00255 348 0.0355 -0.00230 349 0.1791 -0.00000 350 0.1901 -0.00000 351 0.1947 -0.00000 352 0.2173 -0.00000 353 0.2228 -0.00000 354 0.2476 -0.00000 355 0.2565 -0.00000 356 0.2673 -0.00000 357 0.4469 -0.00000 358 0.5815 -0.00000 359 0.5937 -0.00000 360 0.5953 -0.00000 361 0.6247 -0.00000 362 0.7136 -0.00000 363 0.7295 -0.00000 364 0.7799 -0.00000 365 0.7859 -0.00000 366 0.8504 -0.00000 367 1.4018 0.00000 368 1.5324 0.00000 369 1.5398 0.00000 370 1.5913 0.00000 371 1.7111 0.00000 372 1.8143 0.00000 373 1.8462 0.00000 374 1.9005 0.00000 375 1.9036 0.00000 376 2.0195 0.00000 377 2.0745 0.00000 378 2.2231 0.00000 379 2.2315 0.00000 380 2.4071 0.00000 381 2.4159 0.00000 382 2.8756 0.00000 383 2.8974 0.00000 384 2.9181 0.00000 385 2.9354 0.00000 386 3.0761 0.00000 387 3.2145 0.00000 388 3.4475 0.00000 389 3.4518 0.00000 390 3.4674 0.00000 391 3.5068 0.00000 392 3.9003 0.00000 393 3.9413 0.00000 394 4.0191 0.00000 395 4.0734 0.00000 396 4.1676 0.00000 397 4.2179 0.00000 398 4.2333 0.00000 399 4.3846 0.00000 400 4.3937 0.00000 401 4.6358 0.00000 402 4.9444 0.00000 403 5.1530 0.00000 404 5.1782 0.00000 405 5.1941 0.00000 406 5.2442 0.00000 407 5.3380 0.00000 408 5.3970 0.00000 409 5.4819 0.00000 410 5.5241 0.00000 411 5.5438 0.00000 412 5.6118 0.00000 413 5.6420 0.00000 414 5.7068 0.00000 415 5.8150 0.00000 416 5.8491 0.00000 417 5.8944 0.00000 418 5.9149 0.00000 419 5.9532 0.00000 420 6.0435 0.00000 421 6.0635 0.00000 422 6.0987 0.00000 423 6.1157 0.00000 424 6.1180 0.00000 425 6.1319 0.00000 426 6.1487 0.00000 427 6.2254 0.00000 428 6.2391 0.00000 429 6.2858 0.00000 430 6.4052 0.00000 431 6.4328 0.00000 432 6.5668 0.00000 433 6.6563 0.00000 434 6.7406 0.00000 435 6.7775 0.00000 436 6.8189 0.00000 437 6.8480 0.00000 438 6.8708 0.00000 439 6.8879 0.00000 440 6.9065 0.00000 441 6.9340 0.00000 442 7.0103 0.00000 443 7.0424 0.00000 444 7.0726 0.00000 445 7.0768 0.00000 446 7.1416 0.00000 447 7.2293 0.00000 448 7.3225 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0212 1.00000 2 -22.2358 1.00000 3 -21.5394 1.00000 4 -20.9277 1.00000 5 -10.8532 1.00000 6 -10.1180 1.00000 7 -8.9879 1.00000 8 -8.9812 1.00000 9 -8.9724 1.00000 10 -8.9464 1.00000 11 -7.8077 1.00000 12 -7.6378 1.00000 13 -7.6294 1.00000 14 -7.6055 1.00000 15 -7.2804 1.00000 16 -7.2779 1.00000 17 -7.2743 1.00000 18 -7.1117 1.00000 19 -7.1028 1.00000 20 -6.8209 1.00000 21 -6.8094 1.00000 22 -6.8055 1.00000 23 -6.8025 1.00000 24 -6.7997 1.00000 25 -6.7968 1.00000 26 -6.6472 1.00000 27 -6.5495 1.00000 28 -6.5265 1.00000 29 -6.5193 1.00000 30 -6.4985 1.00000 31 -6.4951 1.00000 32 -6.4922 1.00000 33 -6.4446 1.00000 34 -6.4415 1.00000 35 -6.4391 1.00000 36 -6.4367 1.00000 37 -6.4328 1.00000 38 -6.4284 1.00000 39 -6.3068 1.00000 40 -6.2944 1.00000 41 -6.2935 1.00000 42 -6.2890 1.00000 43 -6.2853 1.00000 44 -6.2843 1.00000 45 -6.2428 1.00000 46 -6.2385 1.00000 47 -6.2350 1.00000 48 -6.0001 1.00000 49 -5.9972 1.00000 50 -5.9940 1.00000 51 -5.9918 1.00000 52 -5.9892 1.00000 53 -5.9880 1.00000 54 -5.8738 1.00000 55 -5.8689 1.00000 56 -5.8649 1.00000 57 -5.8168 1.00000 58 -5.8026 1.00000 59 -5.7969 1.00000 60 -5.7950 1.00000 61 -5.7924 1.00000 62 -5.7894 1.00000 63 -5.5241 1.00000 64 -5.5176 1.00000 65 -5.5095 1.00000 66 -5.5017 1.00000 67 -5.4963 1.00000 68 -5.4916 1.00000 69 -5.4900 1.00000 70 -5.4876 1.00000 71 -5.4813 1.00000 72 -5.4690 1.00000 73 -5.4553 1.00000 74 -5.4512 1.00000 75 -5.3676 1.00000 76 -5.3621 1.00000 77 -5.3532 1.00000 78 -5.3483 1.00000 79 -5.3457 1.00000 80 -5.3438 1.00000 81 -5.2682 1.00000 82 -5.2341 1.00000 83 -5.2250 1.00000 84 -5.1753 1.00000 85 -5.0466 1.00000 86 -5.0061 1.00000 87 -4.9900 1.00000 88 -4.9288 1.00000 89 -4.8895 1.00000 90 -4.8780 1.00000 91 -4.8744 1.00000 92 -4.8726 1.00000 93 -4.8677 1.00000 94 -4.8617 1.00000 95 -4.8543 1.00000 96 -4.8495 1.00000 97 -4.8444 1.00000 98 -4.8260 1.00000 99 -4.7330 1.00000 100 -4.7268 1.00000 101 -4.7241 1.00000 102 -4.6849 1.00000 103 -4.6071 1.00000 104 -4.5425 1.00000 105 -4.5383 1.00000 106 -4.5287 1.00000 107 -4.5239 1.00000 108 -4.5191 1.00000 109 -4.5062 1.00000 110 -4.4870 1.00000 111 -4.3936 1.00000 112 -4.3792 1.00000 113 -4.3758 1.00000 114 -4.3620 1.00000 115 -4.2581 1.00000 116 -4.2555 1.00000 117 -4.2355 1.00000 118 -4.1670 1.00000 119 -4.1561 1.00000 120 -4.1538 1.00000 121 -4.1500 1.00000 122 -4.1456 1.00000 123 -4.1444 1.00000 124 -4.1406 1.00000 125 -4.1374 1.00000 126 -4.1330 1.00000 127 -4.1288 1.00000 128 -4.1220 1.00000 129 -4.1021 1.00000 130 -3.9307 1.00000 131 -3.8593 1.00000 132 -3.8538 1.00000 133 -3.8456 1.00000 134 -3.8413 1.00000 135 -3.8254 1.00000 136 -3.8219 1.00000 137 -3.8170 1.00000 138 -3.8140 1.00000 139 -3.7842 1.00000 140 -3.7707 1.00000 141 -3.7529 1.00000 142 -3.6894 1.00000 143 -3.6855 1.00000 144 -3.6780 1.00000 145 -3.6723 1.00000 146 -3.6693 1.00000 147 -3.6657 1.00000 148 -3.6403 1.00000 149 -3.5831 1.00000 150 -3.5784 1.00000 151 -3.5734 1.00000 152 -3.5704 1.00000 153 -3.5678 1.00000 154 -3.5667 1.00000 155 -3.5570 1.00000 156 -3.5417 1.00000 157 -3.5245 1.00000 158 -3.5089 1.00000 159 -3.5034 1.00000 160 -3.4920 1.00000 161 -3.4850 1.00000 162 -3.4778 1.00000 163 -3.4505 1.00000 164 -3.4314 1.00000 165 -3.4260 1.00000 166 -3.3714 1.00000 167 -3.3652 1.00000 168 -3.3517 1.00000 169 -3.3277 1.00000 170 -3.2943 1.00000 171 -3.2888 1.00000 172 -3.2839 1.00000 173 -3.2817 1.00000 174 -3.2765 1.00000 175 -3.2729 1.00000 176 -3.2703 1.00000 177 -3.2658 1.00000 178 -3.2478 1.00000 179 -3.2397 1.00000 180 -3.2345 1.00000 181 -3.2120 1.00000 182 -3.1962 1.00000 183 -3.1944 1.00000 184 -3.1862 1.00000 185 -3.1421 1.00000 186 -3.1392 1.00000 187 -3.1284 1.00000 188 -3.1099 1.00000 189 -3.1041 1.00000 190 -3.0913 1.00000 191 -3.0450 1.00000 192 -3.0265 1.00000 193 -2.9717 1.00000 194 -2.9634 1.00000 195 -2.9568 1.00000 196 -2.9546 1.00000 197 -2.9401 1.00000 198 -2.8616 1.00000 199 -2.8479 1.00000 200 -2.8449 1.00000 201 -2.8412 1.00000 202 -2.8375 1.00000 203 -2.8105 1.00000 204 -2.7911 1.00000 205 -2.7741 1.00000 206 -2.7158 1.00000 207 -2.6979 1.00000 208 -2.6900 1.00000 209 -2.6654 1.00000 210 -2.6596 1.00000 211 -2.5622 1.00000 212 -2.5494 1.00000 213 -2.5420 1.00000 214 -2.2979 1.00000 215 -2.2891 1.00000 216 -2.2830 1.00000 217 -2.2160 1.00000 218 -2.2093 1.00000 219 -2.2039 1.00000 220 -2.2000 1.00000 221 -2.1979 1.00000 222 -2.1932 1.00000 223 -2.1712 1.00000 224 -2.1643 1.00000 225 -2.1606 1.00000 226 -2.1223 1.00000 227 -2.1080 1.00000 228 -2.1036 1.00000 229 -2.0915 1.00000 230 -2.0674 1.00000 231 -2.0580 1.00000 232 -2.0511 1.00000 233 -2.0487 1.00000 234 -2.0432 1.00000 235 -2.0342 1.00000 236 -2.0204 1.00000 237 -2.0125 1.00000 238 -2.0088 1.00000 239 -1.9472 1.00000 240 -1.9330 1.00000 241 -1.9265 1.00000 242 -1.9211 1.00000 243 -1.9069 1.00000 244 -1.9024 1.00000 245 -1.8916 1.00000 246 -1.8708 1.00000 247 -1.8133 1.00000 248 -1.7897 1.00000 249 -1.7851 1.00000 250 -1.7801 1.00000 251 -1.7761 1.00000 252 -1.7637 1.00000 253 -1.7579 1.00000 254 -1.7491 1.00000 255 -1.7359 1.00000 256 -1.7249 1.00000 257 -1.7144 1.00000 258 -1.6881 1.00000 259 -1.6860 1.00000 260 -1.6741 1.00000 261 -1.6356 1.00000 262 -1.4585 1.00000 263 -1.4426 1.00000 264 -1.3913 1.00000 265 -1.3424 1.00000 266 -1.3327 1.00000 267 -1.3257 1.00000 268 -1.2875 1.00000 269 -1.2794 1.00000 270 -1.2740 1.00000 271 -1.2726 1.00000 272 -1.2605 1.00000 273 -1.2483 1.00000 274 -1.1784 1.00000 275 -1.1674 1.00000 276 -1.1478 1.00000 277 -1.0702 1.00000 278 -1.0664 1.00000 279 -1.0635 1.00000 280 -1.0606 1.00000 281 -1.0568 1.00000 282 -1.0558 1.00000 283 -1.0408 1.00000 284 -1.0297 1.00000 285 -1.0059 1.00000 286 -0.9475 1.00000 287 -0.9298 1.00000 288 -0.9169 1.00000 289 -0.9077 1.00000 290 -0.9032 1.00000 291 -0.9004 1.00000 292 -0.8963 1.00000 293 -0.8927 1.00000 294 -0.8903 1.00000 295 -0.8855 1.00000 296 -0.8706 1.00000 297 -0.8610 1.00000 298 -0.8584 1.00000 299 -0.8470 1.00000 300 -0.8452 1.00000 301 -0.8005 1.00000 302 -0.7725 1.00000 303 -0.7261 1.00000 304 -0.6829 1.00000 305 -0.6131 1.00000 306 -0.6050 1.00000 307 -0.6021 1.00000 308 -0.5924 1.00000 309 -0.5871 1.00000 310 -0.5683 1.00000 311 -0.4935 1.00000 312 -0.4886 1.00000 313 -0.4855 1.00000 314 -0.4200 1.00000 315 -0.4158 1.00000 316 -0.4117 1.00000 317 -0.4077 1.00000 318 -0.3952 1.00000 319 -0.3901 1.00000 320 -0.3812 1.00000 321 -0.3780 1.00000 322 -0.3582 1.00000 323 -0.3189 1.00000 324 -0.3148 1.00000 325 -0.3115 1.00000 326 -0.3071 1.00000 327 -0.3036 1.00000 328 -0.2906 1.00000 329 -0.2707 1.00000 330 -0.2624 1.00000 331 -0.2611 1.00000 332 -0.2528 1.00001 333 -0.2514 1.00001 334 -0.2473 1.00001 335 -0.2457 1.00002 336 -0.2420 1.00003 337 -0.2356 1.00006 338 -0.2338 1.00007 339 -0.2177 1.00040 340 -0.2096 1.00087 341 -0.2015 1.00179 342 -0.1957 1.00288 343 -0.1286 1.01803 344 0.0308 -0.00332 345 0.0342 -0.00255 346 0.0373 -0.00197 347 0.0414 -0.00139 348 0.0452 -0.00099 349 0.0598 -0.00024 350 0.0840 -0.00001 351 0.0884 -0.00001 352 0.0923 -0.00001 353 0.3655 -0.00000 354 0.3697 -0.00000 355 0.3789 -0.00000 356 0.3826 -0.00000 357 0.3872 -0.00000 358 0.3881 -0.00000 359 0.5956 -0.00000 360 0.5999 -0.00000 361 0.6051 -0.00000 362 0.6099 -0.00000 363 0.6148 -0.00000 364 0.6159 -0.00000 365 0.6343 -0.00000 366 0.7153 -0.00000 367 0.7598 -0.00000 368 0.7778 -0.00000 369 1.1260 -0.00000 370 1.1425 -0.00000 371 1.2477 -0.00000 372 1.6211 0.00000 373 1.6458 0.00000 374 1.6516 0.00000 375 1.6587 0.00000 376 1.7171 0.00000 377 1.7604 0.00000 378 2.6318 0.00000 379 2.6806 0.00000 380 2.7271 0.00000 381 2.8018 0.00000 382 2.8498 0.00000 383 2.9255 0.00000 384 3.2181 0.00000 385 3.2212 0.00000 386 3.2290 0.00000 387 3.6888 0.00000 388 3.6989 0.00000 389 3.7043 0.00000 390 3.8713 0.00000 391 3.9162 0.00000 392 3.9304 0.00000 393 3.9417 0.00000 394 3.9677 0.00000 395 4.0371 0.00000 396 4.1537 0.00000 397 4.1684 0.00000 398 4.1875 0.00000 399 4.5644 0.00000 400 4.5685 0.00000 401 4.5872 0.00000 402 4.6885 0.00000 403 4.8215 0.00000 404 4.8642 0.00000 405 4.8753 0.00000 406 4.9419 0.00000 407 5.0258 0.00000 408 5.2635 0.00000 409 5.2985 0.00000 410 5.4545 0.00000 411 5.4924 0.00000 412 5.5917 0.00000 413 5.6349 0.00000 414 5.7466 0.00000 415 5.7741 0.00000 416 5.9183 0.00000 417 5.9603 0.00000 418 5.9949 0.00000 419 6.0230 0.00000 420 6.0400 0.00000 421 6.0789 0.00000 422 6.1073 0.00000 423 6.1472 0.00000 424 6.1714 0.00000 425 6.2004 0.00000 426 6.2833 0.00000 427 6.3963 0.00000 428 6.4085 0.00000 429 6.5244 0.00000 430 6.5517 0.00000 431 6.5758 0.00000 432 6.5930 0.00000 433 6.6100 0.00000 434 6.6603 0.00000 435 6.6755 0.00000 436 6.7541 0.00000 437 6.7728 0.00000 438 6.8047 0.00000 439 6.9919 0.00000 440 7.0405 0.00000 441 7.1180 0.00000 442 7.1484 0.00000 443 7.1814 0.00000 444 7.2182 0.00000 445 7.2850 0.00000 446 7.3324 0.00000 447 7.4373 0.00000 448 7.5235 0.00000 Fermi energy: -0.0815100203 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0210 1.00000 2 -22.2359 1.00000 3 -21.5393 1.00000 4 -20.9278 1.00000 5 -10.8527 1.00000 6 -10.1179 1.00000 7 -9.6856 1.00000 8 -8.9562 1.00000 9 -8.3284 1.00000 10 -7.8783 1.00000 11 -7.8512 1.00000 12 -7.8467 1.00000 13 -7.8404 1.00000 14 -7.8388 1.00000 15 -7.8377 1.00000 16 -7.7433 1.00000 17 -7.2161 1.00000 18 -7.1573 1.00000 19 -7.1115 1.00000 20 -7.1035 1.00000 21 -6.9207 1.00000 22 -6.9176 1.00000 23 -6.9127 1.00000 24 -6.7902 1.00000 25 -6.7733 1.00000 26 -6.7712 1.00000 27 -6.7696 1.00000 28 -6.7619 1.00000 29 -6.7588 1.00000 30 -6.7510 1.00000 31 -6.7500 1.00000 32 -6.7450 1.00000 33 -6.6050 1.00000 34 -6.3103 1.00000 35 -6.3086 1.00000 36 -6.3052 1.00000 37 -6.0238 1.00000 38 -6.0185 1.00000 39 -6.0098 1.00000 40 -6.0084 1.00000 41 -6.0066 1.00000 42 -6.0062 1.00000 43 -6.0013 1.00000 44 -5.9989 1.00000 45 -5.9987 1.00000 46 -5.9971 1.00000 47 -5.9963 1.00000 48 -5.9944 1.00000 49 -5.9921 1.00000 50 -5.9909 1.00000 51 -5.9896 1.00000 52 -5.9058 1.00000 53 -5.9023 1.00000 54 -5.8971 1.00000 55 -5.8509 1.00000 56 -5.8444 1.00000 57 -5.8401 1.00000 58 -5.8391 1.00000 59 -5.8349 1.00000 60 -5.8334 1.00000 61 -5.6763 1.00000 62 -5.6667 1.00000 63 -5.6473 1.00000 64 -5.6432 1.00000 65 -5.6408 1.00000 66 -5.6393 1.00000 67 -5.5243 1.00000 68 -5.5228 1.00000 69 -5.5197 1.00000 70 -5.5178 1.00000 71 -5.5158 1.00000 72 -5.5128 1.00000 73 -5.2717 1.00000 74 -5.1876 1.00000 75 -5.1727 1.00000 76 -5.1703 1.00000 77 -5.1685 1.00000 78 -5.1661 1.00000 79 -5.1520 1.00000 80 -5.0991 1.00000 81 -5.0775 1.00000 82 -5.0713 1.00000 83 -5.0398 1.00000 84 -5.0107 1.00000 85 -5.0088 1.00000 86 -5.0029 1.00000 87 -4.9998 1.00000 88 -4.9750 1.00000 89 -4.9706 1.00000 90 -4.9668 1.00000 91 -4.9657 1.00000 92 -4.9642 1.00000 93 -4.9636 1.00000 94 -4.9454 1.00000 95 -4.7676 1.00000 96 -4.5769 1.00000 97 -4.5595 1.00000 98 -4.5570 1.00000 99 -4.5531 1.00000 100 -4.5496 1.00000 101 -4.5348 1.00000 102 -4.5119 1.00000 103 -4.5059 1.00000 104 -4.5040 1.00000 105 -4.5016 1.00000 106 -4.4979 1.00000 107 -4.4948 1.00000 108 -4.4941 1.00000 109 -4.4900 1.00000 110 -4.4890 1.00000 111 -4.4863 1.00000 112 -4.4810 1.00000 113 -4.4353 1.00000 114 -4.3825 1.00000 115 -4.3643 1.00000 116 -4.3634 1.00000 117 -4.3601 1.00000 118 -4.3575 1.00000 119 -4.3501 1.00000 120 -4.3130 1.00000 121 -4.1238 1.00000 122 -4.0850 1.00000 123 -4.0752 1.00000 124 -4.0684 1.00000 125 -4.0660 1.00000 126 -4.0626 1.00000 127 -4.0615 1.00000 128 -4.0583 1.00000 129 -4.0340 1.00000 130 -3.9880 1.00000 131 -3.9865 1.00000 132 -3.9782 1.00000 133 -3.9410 1.00000 134 -3.9229 1.00000 135 -3.9165 1.00000 136 -3.9128 1.00000 137 -3.9097 1.00000 138 -3.9071 1.00000 139 -3.9043 1.00000 140 -3.8474 1.00000 141 -3.7941 1.00000 142 -3.7738 1.00000 143 -3.7672 1.00000 144 -3.7619 1.00000 145 -3.7601 1.00000 146 -3.7583 1.00000 147 -3.7490 1.00000 148 -3.7474 1.00000 149 -3.7450 1.00000 150 -3.6392 1.00000 151 -3.6364 1.00000 152 -3.6299 1.00000 153 -3.5391 1.00000 154 -3.5338 1.00000 155 -3.5325 1.00000 156 -3.5274 1.00000 157 -3.5231 1.00000 158 -3.5144 1.00000 159 -3.4458 1.00000 160 -3.4400 1.00000 161 -3.4372 1.00000 162 -3.2855 1.00000 163 -3.2830 1.00000 164 -3.2822 1.00000 165 -3.2780 1.00000 166 -3.2763 1.00000 167 -3.2664 1.00000 168 -3.1890 1.00000 169 -3.1856 1.00000 170 -3.1817 1.00000 171 -3.1786 1.00000 172 -3.1680 1.00000 173 -3.1642 1.00000 174 -3.1508 1.00000 175 -3.1455 1.00000 176 -3.1173 1.00000 177 -3.1121 1.00000 178 -3.0976 1.00000 179 -3.0898 1.00000 180 -3.0848 1.00000 181 -3.0837 1.00000 182 -3.0814 1.00000 183 -3.0808 1.00000 184 -3.0779 1.00000 185 -3.0763 1.00000 186 -3.0752 1.00000 187 -3.0714 1.00000 188 -3.0696 1.00000 189 -3.0685 1.00000 190 -3.0652 1.00000 191 -3.0644 1.00000 192 -3.0613 1.00000 193 -3.0608 1.00000 194 -3.0535 1.00000 195 -3.0179 1.00000 196 -2.9536 1.00000 197 -2.9459 1.00000 198 -2.9456 1.00000 199 -2.9399 1.00000 200 -2.9364 1.00000 201 -2.9271 1.00000 202 -2.9045 1.00000 203 -2.8973 1.00000 204 -2.8926 1.00000 205 -2.8788 1.00000 206 -2.8688 1.00000 207 -2.8671 1.00000 208 -2.8129 1.00000 209 -2.7971 1.00000 210 -2.7894 1.00000 211 -2.7869 1.00000 212 -2.7740 1.00000 213 -2.7640 1.00000 214 -2.7571 1.00000 215 -2.7545 1.00000 216 -2.7453 1.00000 217 -2.6080 1.00000 218 -2.4908 1.00000 219 -2.3810 1.00000 220 -2.3781 1.00000 221 -2.3766 1.00000 222 -2.3716 1.00000 223 -2.3670 1.00000 224 -2.3631 1.00000 225 -2.3142 1.00000 226 -2.3094 1.00000 227 -2.3078 1.00000 228 -2.3068 1.00000 229 -2.3010 1.00000 230 -2.2978 1.00000 231 -2.2546 1.00000 232 -2.2490 1.00000 233 -2.2468 1.00000 234 -2.1913 1.00000 235 -2.1739 1.00000 236 -2.1684 1.00000 237 -2.1094 1.00000 238 -2.1083 1.00000 239 -2.1030 1.00000 240 -2.0956 1.00000 241 -2.0943 1.00000 242 -2.0870 1.00000 243 -2.0216 1.00000 244 -2.0164 1.00000 245 -2.0151 1.00000 246 -2.0105 1.00000 247 -1.9605 1.00000 248 -1.8979 1.00000 249 -1.7382 1.00000 250 -1.7267 1.00000 251 -1.7217 1.00000 252 -1.7095 1.00000 253 -1.7072 1.00000 254 -1.7038 1.00000 255 -1.6696 1.00000 256 -1.6560 1.00000 257 -1.6477 1.00000 258 -1.6347 1.00000 259 -1.6317 1.00000 260 -1.6281 1.00000 261 -1.6266 1.00000 262 -1.6179 1.00000 263 -1.5987 1.00000 264 -1.5967 1.00000 265 -1.5950 1.00000 266 -1.5917 1.00000 267 -1.5900 1.00000 268 -1.5754 1.00000 269 -1.4302 1.00000 270 -1.4269 1.00000 271 -1.4220 1.00000 272 -1.4118 1.00000 273 -1.4096 1.00000 274 -1.4048 1.00000 275 -1.3728 1.00000 276 -1.3616 1.00000 277 -1.3583 1.00000 278 -1.3523 1.00000 279 -1.3395 1.00000 280 -1.3158 1.00000 281 -1.3048 1.00000 282 -1.3006 1.00000 283 -1.2981 1.00000 284 -1.2938 1.00000 285 -1.2729 1.00000 286 -1.2667 1.00000 287 -1.2062 1.00000 288 -1.1574 1.00000 289 -1.1464 1.00000 290 -1.1415 1.00000 291 -1.1362 1.00000 292 -1.1345 1.00000 293 -1.1314 1.00000 294 -1.1181 1.00000 295 -1.0316 1.00000 296 -1.0258 1.00000 297 -1.0247 1.00000 298 -0.8522 1.00000 299 -0.8471 1.00000 300 -0.7957 1.00000 301 -0.6328 1.00000 302 -0.6248 1.00000 303 -0.6200 1.00000 304 -0.6139 1.00000 305 -0.6129 1.00000 306 -0.6116 1.00000 307 -0.5559 1.00000 308 -0.5531 1.00000 309 -0.4935 1.00000 310 -0.4318 1.00000 311 -0.4181 1.00000 312 -0.4167 1.00000 313 -0.4124 1.00000 314 -0.3761 1.00000 315 -0.3666 1.00000 316 -0.3010 1.00000 317 -0.2842 1.00000 318 -0.2578 1.00000 319 -0.2142 1.00057 320 -0.2124 1.00068 321 -0.2103 1.00082 322 -0.1071 0.87611 323 -0.0985 0.76976 324 -0.0496 0.06334 325 -0.0471 0.04440 326 -0.0465 0.03996 327 -0.0453 0.03213 328 -0.0419 0.01223 329 -0.0395 0.00057 330 -0.0372 -0.00910 331 -0.0359 -0.01342 332 -0.0306 -0.02695 333 -0.0289 -0.02969 334 -0.0242 -0.03439 335 -0.0155 -0.03423 336 0.0171 -0.00872 337 0.0184 -0.00804 338 0.0211 -0.00673 339 0.1530 -0.00000 340 0.1744 -0.00000 341 0.1839 -0.00000 342 0.1879 -0.00000 343 0.1979 -0.00000 344 0.1997 -0.00000 345 0.2001 -0.00000 346 0.2122 -0.00000 347 0.2166 -0.00000 348 0.2170 -0.00000 349 0.2215 -0.00000 350 0.2222 -0.00000 351 0.2253 -0.00000 352 0.2707 -0.00000 353 0.3232 -0.00000 354 0.4926 -0.00000 355 0.4964 -0.00000 356 0.5037 -0.00000 357 0.5334 -0.00000 358 0.5340 -0.00000 359 0.5350 -0.00000 360 0.5936 -0.00000 361 0.6484 -0.00000 362 0.8596 -0.00000 363 0.8646 -0.00000 364 0.9078 -0.00000 365 1.9822 0.00000 366 1.9845 0.00000 367 1.9859 0.00000 368 1.9873 0.00000 369 1.9880 0.00000 370 1.9894 0.00000 371 2.2341 0.00000 372 2.2663 0.00000 373 2.2762 0.00000 374 2.2965 0.00000 375 2.3044 0.00000 376 2.3213 0.00000 377 2.3243 0.00000 378 2.3318 0.00000 379 2.4447 0.00000 380 2.5081 0.00000 381 2.5168 0.00000 382 2.5218 0.00000 383 2.5252 0.00000 384 2.5469 0.00000 385 2.5813 0.00000 386 2.6514 0.00000 387 2.6627 0.00000 388 2.6692 0.00000 389 2.9932 0.00000 390 2.9990 0.00000 391 3.0120 0.00000 392 3.5953 0.00000 393 3.6132 0.00000 394 3.6245 0.00000 395 3.6400 0.00000 396 3.6802 0.00000 397 3.7131 0.00000 398 4.3221 0.00000 399 4.4488 0.00000 400 4.4789 0.00000 401 4.5745 0.00000 402 4.6049 0.00000 403 4.6444 0.00000 404 4.7521 0.00000 405 4.9339 0.00000 406 5.1996 0.00000 407 5.3748 0.00000 408 5.4110 0.00000 409 5.4758 0.00000 410 5.4959 0.00000 411 5.5022 0.00000 412 5.5203 0.00000 413 5.5666 0.00000 414 5.5861 0.00000 415 5.8248 0.00000 416 5.8466 0.00000 417 5.9194 0.00000 418 5.9583 0.00000 419 5.9851 0.00000 420 6.0125 0.00000 421 6.0650 0.00000 422 6.0760 0.00000 423 6.1346 0.00000 424 6.2533 0.00000 425 6.3479 0.00000 426 6.4139 0.00000 427 6.4587 0.00000 428 6.5128 0.00000 429 6.5394 0.00000 430 6.6011 0.00000 431 6.6377 0.00000 432 6.7163 0.00000 433 6.7774 0.00000 434 6.7991 0.00000 435 6.8092 0.00000 436 6.9508 0.00000 437 6.9913 0.00000 438 7.1134 0.00000 439 7.1992 0.00000 440 7.2431 0.00000 441 7.3000 0.00000 442 7.3143 0.00000 443 7.3843 0.00000 444 7.4630 0.00000 445 7.5064 0.00000 446 7.5336 0.00000 447 8.9194 0.00000 448 9.1243 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0209 1.00000 2 -22.2358 1.00000 3 -21.5392 1.00000 4 -20.9277 1.00000 5 -10.8526 1.00000 6 -10.1178 1.00000 7 -9.4421 1.00000 8 -8.9565 1.00000 9 -8.7621 1.00000 10 -8.1570 1.00000 11 -8.1485 1.00000 12 -8.0901 1.00000 13 -7.7657 1.00000 14 -7.4399 1.00000 15 -7.2618 1.00000 16 -7.2603 1.00000 17 -7.1334 1.00000 18 -7.1118 1.00000 19 -7.1017 1.00000 20 -6.9753 1.00000 21 -6.9277 1.00000 22 -6.9249 1.00000 23 -6.9203 1.00000 24 -6.9121 1.00000 25 -6.7556 1.00000 26 -6.7461 1.00000 27 -6.6911 1.00000 28 -6.6364 1.00000 29 -6.5863 1.00000 30 -6.5841 1.00000 31 -6.5459 1.00000 32 -6.5211 1.00000 33 -6.5138 1.00000 34 -6.4171 1.00000 35 -6.4081 1.00000 36 -6.3857 1.00000 37 -6.3073 1.00000 38 -6.3004 1.00000 39 -6.2923 1.00000 40 -6.1952 1.00000 41 -6.1852 1.00000 42 -6.1838 1.00000 43 -6.1598 1.00000 44 -6.1564 1.00000 45 -6.0494 1.00000 46 -6.0464 1.00000 47 -6.0343 1.00000 48 -5.9958 1.00000 49 -5.9515 1.00000 50 -5.9410 1.00000 51 -5.8748 1.00000 52 -5.8738 1.00000 53 -5.8511 1.00000 54 -5.8438 1.00000 55 -5.8234 1.00000 56 -5.8224 1.00000 57 -5.8081 1.00000 58 -5.7975 1.00000 59 -5.7849 1.00000 60 -5.7820 1.00000 61 -5.7789 1.00000 62 -5.7726 1.00000 63 -5.7684 1.00000 64 -5.7653 1.00000 65 -5.6882 1.00000 66 -5.6825 1.00000 67 -5.6168 1.00000 68 -5.6107 1.00000 69 -5.5553 1.00000 70 -5.5319 1.00000 71 -5.5176 1.00000 72 -5.4509 1.00000 73 -5.4390 1.00000 74 -5.4245 1.00000 75 -5.4232 1.00000 76 -5.3590 1.00000 77 -5.3540 1.00000 78 -5.2589 1.00000 79 -5.2335 1.00000 80 -5.2017 1.00000 81 -5.1253 1.00000 82 -5.1116 1.00000 83 -5.0675 1.00000 84 -5.0514 1.00000 85 -5.0262 1.00000 86 -5.0054 1.00000 87 -4.9899 1.00000 88 -4.9188 1.00000 89 -4.9031 1.00000 90 -4.8914 1.00000 91 -4.8768 1.00000 92 -4.8595 1.00000 93 -4.8333 1.00000 94 -4.8237 1.00000 95 -4.8116 1.00000 96 -4.7770 1.00000 97 -4.7435 1.00000 98 -4.7112 1.00000 99 -4.6912 1.00000 100 -4.6546 1.00000 101 -4.6286 1.00000 102 -4.6101 1.00000 103 -4.5996 1.00000 104 -4.5786 1.00000 105 -4.5694 1.00000 106 -4.5503 1.00000 107 -4.5261 1.00000 108 -4.5205 1.00000 109 -4.4594 1.00000 110 -4.4473 1.00000 111 -4.4307 1.00000 112 -4.4180 1.00000 113 -4.3860 1.00000 114 -4.3760 1.00000 115 -4.3581 1.00000 116 -4.3318 1.00000 117 -4.3263 1.00000 118 -4.2871 1.00000 119 -4.2030 1.00000 120 -4.1960 1.00000 121 -4.1800 1.00000 122 -4.1531 1.00000 123 -4.1481 1.00000 124 -4.0862 1.00000 125 -4.0773 1.00000 126 -4.0117 1.00000 127 -3.9994 1.00000 128 -3.9921 1.00000 129 -3.9881 1.00000 130 -3.9747 1.00000 131 -3.9499 1.00000 132 -3.9014 1.00000 133 -3.8898 1.00000 134 -3.8840 1.00000 135 -3.8786 1.00000 136 -3.8725 1.00000 137 -3.8476 1.00000 138 -3.8357 1.00000 139 -3.8210 1.00000 140 -3.8098 1.00000 141 -3.7965 1.00000 142 -3.7837 1.00000 143 -3.7667 1.00000 144 -3.7569 1.00000 145 -3.7313 1.00000 146 -3.7158 1.00000 147 -3.6945 1.00000 148 -3.6228 1.00000 149 -3.6018 1.00000 150 -3.5916 1.00000 151 -3.5785 1.00000 152 -3.5750 1.00000 153 -3.5661 1.00000 154 -3.5574 1.00000 155 -3.5437 1.00000 156 -3.5075 1.00000 157 -3.4964 1.00000 158 -3.4826 1.00000 159 -3.4563 1.00000 160 -3.4519 1.00000 161 -3.4259 1.00000 162 -3.4145 1.00000 163 -3.3818 1.00000 164 -3.3771 1.00000 165 -3.3726 1.00000 166 -3.3641 1.00000 167 -3.3562 1.00000 168 -3.3498 1.00000 169 -3.3204 1.00000 170 -3.3122 1.00000 171 -3.3043 1.00000 172 -3.2566 1.00000 173 -3.2524 1.00000 174 -3.2481 1.00000 175 -3.2348 1.00000 176 -3.2186 1.00000 177 -3.2040 1.00000 178 -3.1975 1.00000 179 -3.1868 1.00000 180 -3.1783 1.00000 181 -3.1692 1.00000 182 -3.1484 1.00000 183 -3.1220 1.00000 184 -3.0900 1.00000 185 -3.0837 1.00000 186 -3.0749 1.00000 187 -3.0547 1.00000 188 -3.0522 1.00000 189 -3.0366 1.00000 190 -3.0309 1.00000 191 -3.0243 1.00000 192 -3.0148 1.00000 193 -3.0104 1.00000 194 -3.0064 1.00000 195 -2.9861 1.00000 196 -2.9803 1.00000 197 -2.9773 1.00000 198 -2.9707 1.00000 199 -2.9076 1.00000 200 -2.8928 1.00000 201 -2.8442 1.00000 202 -2.8210 1.00000 203 -2.7901 1.00000 204 -2.7594 1.00000 205 -2.7340 1.00000 206 -2.7198 1.00000 207 -2.7102 1.00000 208 -2.6979 1.00000 209 -2.6821 1.00000 210 -2.6198 1.00000 211 -2.5992 1.00000 212 -2.5933 1.00000 213 -2.5888 1.00000 214 -2.5815 1.00000 215 -2.5624 1.00000 216 -2.4376 1.00000 217 -2.4289 1.00000 218 -2.4225 1.00000 219 -2.4145 1.00000 220 -2.3841 1.00000 221 -2.3630 1.00000 222 -2.2670 1.00000 223 -2.2589 1.00000 224 -2.2536 1.00000 225 -2.2514 1.00000 226 -2.2431 1.00000 227 -2.2413 1.00000 228 -2.2385 1.00000 229 -2.2330 1.00000 230 -2.2184 1.00000 231 -2.2150 1.00000 232 -2.1939 1.00000 233 -2.1783 1.00000 234 -2.1559 1.00000 235 -2.1446 1.00000 236 -2.1322 1.00000 237 -2.1276 1.00000 238 -2.0512 1.00000 239 -2.0475 1.00000 240 -2.0361 1.00000 241 -2.0281 1.00000 242 -1.9938 1.00000 243 -1.9816 1.00000 244 -1.9487 1.00000 245 -1.9131 1.00000 246 -1.8681 1.00000 247 -1.8434 1.00000 248 -1.8187 1.00000 249 -1.8040 1.00000 250 -1.7948 1.00000 251 -1.7729 1.00000 252 -1.7592 1.00000 253 -1.6915 1.00000 254 -1.6675 1.00000 255 -1.6600 1.00000 256 -1.6360 1.00000 257 -1.5901 1.00000 258 -1.5832 1.00000 259 -1.5007 1.00000 260 -1.4808 1.00000 261 -1.4763 1.00000 262 -1.4601 1.00000 263 -1.4472 1.00000 264 -1.4421 1.00000 265 -1.4332 1.00000 266 -1.3905 1.00000 267 -1.3832 1.00000 268 -1.3090 1.00000 269 -1.2961 1.00000 270 -1.2751 1.00000 271 -1.2706 1.00000 272 -1.2619 1.00000 273 -1.2507 1.00000 274 -1.2215 1.00000 275 -1.2011 1.00000 276 -1.1939 1.00000 277 -1.1882 1.00000 278 -1.1805 1.00000 279 -1.1753 1.00000 280 -1.1675 1.00000 281 -1.1447 1.00000 282 -1.1409 1.00000 283 -1.1138 1.00000 284 -1.0980 1.00000 285 -1.0850 1.00000 286 -1.0604 1.00000 287 -1.0537 1.00000 288 -1.0275 1.00000 289 -1.0170 1.00000 290 -0.9824 1.00000 291 -0.9741 1.00000 292 -0.9319 1.00000 293 -0.9180 1.00000 294 -0.9160 1.00000 295 -0.9127 1.00000 296 -0.9020 1.00000 297 -0.8620 1.00000 298 -0.7600 1.00000 299 -0.7505 1.00000 300 -0.7129 1.00000 301 -0.7028 1.00000 302 -0.6920 1.00000 303 -0.6870 1.00000 304 -0.6641 1.00000 305 -0.6422 1.00000 306 -0.6241 1.00000 307 -0.5859 1.00000 308 -0.5762 1.00000 309 -0.5589 1.00000 310 -0.5285 1.00000 311 -0.5125 1.00000 312 -0.5064 1.00000 313 -0.4933 1.00000 314 -0.4597 1.00000 315 -0.4480 1.00000 316 -0.4422 1.00000 317 -0.4015 1.00000 318 -0.3955 1.00000 319 -0.3885 1.00000 320 -0.3599 1.00000 321 -0.3355 1.00000 322 -0.3213 1.00000 323 -0.2931 1.00000 324 -0.2849 1.00000 325 -0.2707 1.00000 326 -0.2652 1.00000 327 -0.2581 1.00000 328 -0.2503 1.00001 329 -0.2461 1.00002 330 -0.2141 1.00057 331 -0.2077 1.00104 332 -0.2040 1.00144 333 -0.1973 1.00252 334 -0.1893 1.00467 335 -0.1800 1.00878 336 -0.1647 1.02017 337 -0.0948 0.71688 338 -0.0701 0.31257 339 -0.0690 0.29481 340 -0.0650 0.23720 341 -0.0153 -0.03412 342 -0.0071 -0.02821 343 -0.0037 -0.02506 344 -0.0015 -0.02310 345 0.0036 -0.01841 346 0.0077 -0.01502 347 0.0324 -0.00295 348 0.0358 -0.00224 349 0.1530 -0.00000 350 0.1916 -0.00000 351 0.1980 -0.00000 352 0.2244 -0.00000 353 0.2297 -0.00000 354 0.2538 -0.00000 355 0.2580 -0.00000 356 0.2673 -0.00000 357 0.4608 -0.00000 358 0.5712 -0.00000 359 0.5926 -0.00000 360 0.5954 -0.00000 361 0.6248 -0.00000 362 0.6936 -0.00000 363 0.7397 -0.00000 364 0.7731 -0.00000 365 0.7881 -0.00000 366 0.8711 -0.00000 367 1.4028 0.00000 368 1.5307 0.00000 369 1.5389 0.00000 370 1.6123 0.00000 371 1.7013 0.00000 372 1.7970 0.00000 373 1.8521 0.00000 374 1.9026 0.00000 375 1.9058 0.00000 376 1.9973 0.00000 377 2.0770 0.00000 378 2.2299 0.00000 379 2.2399 0.00000 380 2.4133 0.00000 381 2.4231 0.00000 382 2.8666 0.00000 383 2.8951 0.00000 384 2.9156 0.00000 385 2.9519 0.00000 386 3.1027 0.00000 387 3.1937 0.00000 388 3.4490 0.00000 389 3.4497 0.00000 390 3.4893 0.00000 391 3.5009 0.00000 392 3.8809 0.00000 393 3.9371 0.00000 394 4.0287 0.00000 395 4.0944 0.00000 396 4.1529 0.00000 397 4.2284 0.00000 398 4.2453 0.00000 399 4.3701 0.00000 400 4.3927 0.00000 401 4.6815 0.00000 402 4.8881 0.00000 403 5.0980 0.00000 404 5.1775 0.00000 405 5.1803 0.00000 406 5.2580 0.00000 407 5.3388 0.00000 408 5.3760 0.00000 409 5.4708 0.00000 410 5.5018 0.00000 411 5.5717 0.00000 412 5.6388 0.00000 413 5.6752 0.00000 414 5.7609 0.00000 415 5.8096 0.00000 416 5.8550 0.00000 417 5.8764 0.00000 418 5.9395 0.00000 419 6.0027 0.00000 420 6.0577 0.00000 421 6.0979 0.00000 422 6.1107 0.00000 423 6.1176 0.00000 424 6.1303 0.00000 425 6.1488 0.00000 426 6.1793 0.00000 427 6.2254 0.00000 428 6.2456 0.00000 429 6.3292 0.00000 430 6.4285 0.00000 431 6.4327 0.00000 432 6.5522 0.00000 433 6.6505 0.00000 434 6.7031 0.00000 435 6.7701 0.00000 436 6.8109 0.00000 437 6.8657 0.00000 438 6.8861 0.00000 439 6.9163 0.00000 440 6.9224 0.00000 441 6.9388 0.00000 442 6.9791 0.00000 443 7.0111 0.00000 444 7.0767 0.00000 445 7.0960 0.00000 446 7.1910 0.00000 447 7.2231 0.00000 448 7.3642 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0209 1.00000 2 -22.2358 1.00000 3 -21.5392 1.00000 4 -20.9277 1.00000 5 -10.8526 1.00000 6 -10.1178 1.00000 7 -9.4420 1.00000 8 -8.9561 1.00000 9 -8.7624 1.00000 10 -8.1570 1.00000 11 -8.1488 1.00000 12 -8.0900 1.00000 13 -7.7646 1.00000 14 -7.4419 1.00000 15 -7.2617 1.00000 16 -7.2596 1.00000 17 -7.1356 1.00000 18 -7.1118 1.00000 19 -7.1005 1.00000 20 -6.9747 1.00000 21 -6.9308 1.00000 22 -6.9256 1.00000 23 -6.9157 1.00000 24 -6.9137 1.00000 25 -6.7476 1.00000 26 -6.7440 1.00000 27 -6.6931 1.00000 28 -6.6457 1.00000 29 -6.5851 1.00000 30 -6.5830 1.00000 31 -6.5380 1.00000 32 -6.5207 1.00000 33 -6.5157 1.00000 34 -6.4175 1.00000 35 -6.4136 1.00000 36 -6.3872 1.00000 37 -6.3069 1.00000 38 -6.3028 1.00000 39 -6.2925 1.00000 40 -6.1976 1.00000 41 -6.1859 1.00000 42 -6.1818 1.00000 43 -6.1588 1.00000 44 -6.1559 1.00000 45 -6.0500 1.00000 46 -6.0461 1.00000 47 -6.0311 1.00000 48 -5.9898 1.00000 49 -5.9465 1.00000 50 -5.9451 1.00000 51 -5.8808 1.00000 52 -5.8737 1.00000 53 -5.8503 1.00000 54 -5.8472 1.00000 55 -5.8276 1.00000 56 -5.8219 1.00000 57 -5.8059 1.00000 58 -5.7935 1.00000 59 -5.7845 1.00000 60 -5.7806 1.00000 61 -5.7780 1.00000 62 -5.7720 1.00000 63 -5.7686 1.00000 64 -5.7655 1.00000 65 -5.6901 1.00000 66 -5.6864 1.00000 67 -5.6157 1.00000 68 -5.6129 1.00000 69 -5.5505 1.00000 70 -5.5334 1.00000 71 -5.5189 1.00000 72 -5.4536 1.00000 73 -5.4389 1.00000 74 -5.4251 1.00000 75 -5.4227 1.00000 76 -5.3590 1.00000 77 -5.3557 1.00000 78 -5.2566 1.00000 79 -5.2373 1.00000 80 -5.2058 1.00000 81 -5.1253 1.00000 82 -5.1075 1.00000 83 -5.0568 1.00000 84 -5.0537 1.00000 85 -5.0257 1.00000 86 -5.0081 1.00000 87 -4.9939 1.00000 88 -4.9263 1.00000 89 -4.9025 1.00000 90 -4.8841 1.00000 91 -4.8783 1.00000 92 -4.8510 1.00000 93 -4.8369 1.00000 94 -4.8187 1.00000 95 -4.8128 1.00000 96 -4.7928 1.00000 97 -4.7277 1.00000 98 -4.7144 1.00000 99 -4.6985 1.00000 100 -4.6559 1.00000 101 -4.6410 1.00000 102 -4.6073 1.00000 103 -4.5966 1.00000 104 -4.5779 1.00000 105 -4.5736 1.00000 106 -4.5530 1.00000 107 -4.5258 1.00000 108 -4.4958 1.00000 109 -4.4582 1.00000 110 -4.4512 1.00000 111 -4.4319 1.00000 112 -4.4110 1.00000 113 -4.3978 1.00000 114 -4.3736 1.00000 115 -4.3577 1.00000 116 -4.3344 1.00000 117 -4.3281 1.00000 118 -4.2853 1.00000 119 -4.1977 1.00000 120 -4.1932 1.00000 121 -4.1835 1.00000 122 -4.1559 1.00000 123 -4.1436 1.00000 124 -4.0936 1.00000 125 -4.0802 1.00000 126 -4.0096 1.00000 127 -4.0006 1.00000 128 -3.9926 1.00000 129 -3.9782 1.00000 130 -3.9568 1.00000 131 -3.9553 1.00000 132 -3.8992 1.00000 133 -3.8898 1.00000 134 -3.8844 1.00000 135 -3.8834 1.00000 136 -3.8747 1.00000 137 -3.8525 1.00000 138 -3.8429 1.00000 139 -3.8208 1.00000 140 -3.8115 1.00000 141 -3.7976 1.00000 142 -3.7807 1.00000 143 -3.7632 1.00000 144 -3.7588 1.00000 145 -3.7277 1.00000 146 -3.7069 1.00000 147 -3.6844 1.00000 148 -3.6252 1.00000 149 -3.5953 1.00000 150 -3.5884 1.00000 151 -3.5829 1.00000 152 -3.5758 1.00000 153 -3.5684 1.00000 154 -3.5511 1.00000 155 -3.5321 1.00000 156 -3.4973 1.00000 157 -3.4924 1.00000 158 -3.4814 1.00000 159 -3.4565 1.00000 160 -3.4483 1.00000 161 -3.4262 1.00000 162 -3.4214 1.00000 163 -3.3883 1.00000 164 -3.3795 1.00000 165 -3.3706 1.00000 166 -3.3662 1.00000 167 -3.3572 1.00000 168 -3.3403 1.00000 169 -3.3262 1.00000 170 -3.3167 1.00000 171 -3.3095 1.00000 172 -3.2606 1.00000 173 -3.2474 1.00000 174 -3.2407 1.00000 175 -3.2303 1.00000 176 -3.2211 1.00000 177 -3.2121 1.00000 178 -3.1943 1.00000 179 -3.1898 1.00000 180 -3.1778 1.00000 181 -3.1733 1.00000 182 -3.1594 1.00000 183 -3.1157 1.00000 184 -3.0974 1.00000 185 -3.0870 1.00000 186 -3.0722 1.00000 187 -3.0599 1.00000 188 -3.0541 1.00000 189 -3.0352 1.00000 190 -3.0301 1.00000 191 -3.0209 1.00000 192 -3.0172 1.00000 193 -3.0091 1.00000 194 -3.0046 1.00000 195 -2.9878 1.00000 196 -2.9821 1.00000 197 -2.9779 1.00000 198 -2.9674 1.00000 199 -2.9192 1.00000 200 -2.9063 1.00000 201 -2.8311 1.00000 202 -2.8098 1.00000 203 -2.8029 1.00000 204 -2.7882 1.00000 205 -2.7284 1.00000 206 -2.7226 1.00000 207 -2.7093 1.00000 208 -2.7026 1.00000 209 -2.6673 1.00000 210 -2.6454 1.00000 211 -2.6008 1.00000 212 -2.5909 1.00000 213 -2.5862 1.00000 214 -2.5714 1.00000 215 -2.5332 1.00000 216 -2.4379 1.00000 217 -2.4265 1.00000 218 -2.4240 1.00000 219 -2.4138 1.00000 220 -2.4049 1.00000 221 -2.3764 1.00000 222 -2.2654 1.00000 223 -2.2603 1.00000 224 -2.2573 1.00000 225 -2.2509 1.00000 226 -2.2495 1.00000 227 -2.2469 1.00000 228 -2.2409 1.00000 229 -2.2333 1.00000 230 -2.2191 1.00000 231 -2.2089 1.00000 232 -2.1900 1.00000 233 -2.1762 1.00000 234 -2.1510 1.00000 235 -2.1434 1.00000 236 -2.1339 1.00000 237 -2.1216 1.00000 238 -2.0520 1.00000 239 -2.0427 1.00000 240 -2.0384 1.00000 241 -2.0344 1.00000 242 -1.9905 1.00000 243 -1.9763 1.00000 244 -1.9370 1.00000 245 -1.8934 1.00000 246 -1.8677 1.00000 247 -1.8423 1.00000 248 -1.8322 1.00000 249 -1.8063 1.00000 250 -1.7882 1.00000 251 -1.7723 1.00000 252 -1.7617 1.00000 253 -1.6893 1.00000 254 -1.6809 1.00000 255 -1.6603 1.00000 256 -1.6473 1.00000 257 -1.5870 1.00000 258 -1.5839 1.00000 259 -1.4980 1.00000 260 -1.4852 1.00000 261 -1.4754 1.00000 262 -1.4588 1.00000 263 -1.4483 1.00000 264 -1.4385 1.00000 265 -1.4234 1.00000 266 -1.3917 1.00000 267 -1.3857 1.00000 268 -1.3048 1.00000 269 -1.2936 1.00000 270 -1.2735 1.00000 271 -1.2688 1.00000 272 -1.2563 1.00000 273 -1.2484 1.00000 274 -1.2210 1.00000 275 -1.2161 1.00000 276 -1.1960 1.00000 277 -1.1905 1.00000 278 -1.1842 1.00000 279 -1.1766 1.00000 280 -1.1718 1.00000 281 -1.1458 1.00000 282 -1.1410 1.00000 283 -1.1205 1.00000 284 -1.1057 1.00000 285 -1.0813 1.00000 286 -1.0679 1.00000 287 -1.0561 1.00000 288 -1.0192 1.00000 289 -1.0090 1.00000 290 -0.9811 1.00000 291 -0.9734 1.00000 292 -0.9329 1.00000 293 -0.9185 1.00000 294 -0.9158 1.00000 295 -0.9121 1.00000 296 -0.8993 1.00000 297 -0.8770 1.00000 298 -0.7624 1.00000 299 -0.7509 1.00000 300 -0.7176 1.00000 301 -0.7039 1.00000 302 -0.6932 1.00000 303 -0.6816 1.00000 304 -0.6551 1.00000 305 -0.6425 1.00000 306 -0.6169 1.00000 307 -0.5879 1.00000 308 -0.5764 1.00000 309 -0.5604 1.00000 310 -0.5202 1.00000 311 -0.5121 1.00000 312 -0.5006 1.00000 313 -0.4948 1.00000 314 -0.4596 1.00000 315 -0.4435 1.00000 316 -0.4395 1.00000 317 -0.4043 1.00000 318 -0.3921 1.00000 319 -0.3886 1.00000 320 -0.3602 1.00000 321 -0.3330 1.00000 322 -0.3244 1.00000 323 -0.2982 1.00000 324 -0.2885 1.00000 325 -0.2665 1.00000 326 -0.2649 1.00000 327 -0.2568 1.00000 328 -0.2494 1.00001 329 -0.2398 1.00004 330 -0.2160 1.00048 331 -0.2061 1.00120 332 -0.2033 1.00153 333 -0.1983 1.00234 334 -0.1855 1.00611 335 -0.1775 1.01030 336 -0.1546 1.02931 337 -0.0933 0.69392 338 -0.0707 0.32124 339 -0.0677 0.27581 340 -0.0651 0.23810 341 -0.0147 -0.03380 342 -0.0100 -0.03064 343 -0.0059 -0.02709 344 -0.0000 -0.02168 345 0.0015 -0.02035 346 0.0046 -0.01761 347 0.0329 -0.00284 348 0.0355 -0.00230 349 0.1614 -0.00000 350 0.1762 -0.00000 351 0.1928 -0.00000 352 0.2259 -0.00000 353 0.2327 -0.00000 354 0.2550 -0.00000 355 0.2615 -0.00000 356 0.2677 -0.00000 357 0.4556 -0.00000 358 0.5737 -0.00000 359 0.5917 -0.00000 360 0.5954 -0.00000 361 0.6252 -0.00000 362 0.7078 -0.00000 363 0.7363 -0.00000 364 0.7751 -0.00000 365 0.7947 -0.00000 366 0.8669 -0.00000 367 1.4009 0.00000 368 1.5302 0.00000 369 1.5344 0.00000 370 1.6103 0.00000 371 1.6995 0.00000 372 1.8075 0.00000 373 1.8457 0.00000 374 1.9018 0.00000 375 1.9028 0.00000 376 2.0067 0.00000 377 2.0825 0.00000 378 2.2264 0.00000 379 2.2372 0.00000 380 2.4085 0.00000 381 2.4182 0.00000 382 2.8724 0.00000 383 2.8883 0.00000 384 2.9159 0.00000 385 2.9510 0.00000 386 3.0933 0.00000 387 3.1926 0.00000 388 3.4485 0.00000 389 3.4501 0.00000 390 3.4785 0.00000 391 3.4981 0.00000 392 3.8898 0.00000 393 3.9249 0.00000 394 4.0584 0.00000 395 4.0847 0.00000 396 4.1575 0.00000 397 4.2261 0.00000 398 4.2447 0.00000 399 4.3736 0.00000 400 4.3952 0.00000 401 4.6391 0.00000 402 4.9105 0.00000 403 5.1585 0.00000 404 5.1788 0.00000 405 5.1835 0.00000 406 5.2806 0.00000 407 5.3387 0.00000 408 5.3928 0.00000 409 5.4576 0.00000 410 5.5000 0.00000 411 5.5915 0.00000 412 5.6151 0.00000 413 5.6605 0.00000 414 5.7081 0.00000 415 5.8077 0.00000 416 5.8407 0.00000 417 5.8643 0.00000 418 5.8865 0.00000 419 5.9441 0.00000 420 6.0600 0.00000 421 6.0883 0.00000 422 6.1050 0.00000 423 6.1146 0.00000 424 6.1217 0.00000 425 6.1346 0.00000 426 6.1820 0.00000 427 6.2420 0.00000 428 6.2953 0.00000 429 6.3385 0.00000 430 6.4196 0.00000 431 6.4739 0.00000 432 6.5999 0.00000 433 6.6403 0.00000 434 6.7119 0.00000 435 6.7871 0.00000 436 6.8409 0.00000 437 6.8806 0.00000 438 6.8925 0.00000 439 6.9217 0.00000 440 6.9405 0.00000 441 6.9793 0.00000 442 7.0260 0.00000 443 7.0816 0.00000 444 7.0886 0.00000 445 7.1900 0.00000 446 7.2198 0.00000 447 7.4355 0.00000 448 8.4247 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.0209 1.00000 2 -22.2357 1.00000 3 -21.5392 1.00000 4 -20.9277 1.00000 5 -10.8526 1.00000 6 -10.1179 1.00000 7 -9.4421 1.00000 8 -8.9568 1.00000 9 -8.7618 1.00000 10 -8.1548 1.00000 11 -8.1496 1.00000 12 -8.0902 1.00000 13 -7.7663 1.00000 14 -7.4378 1.00000 15 -7.2612 1.00000 16 -7.2589 1.00000 17 -7.1344 1.00000 18 -7.1124 1.00000 19 -7.1034 1.00000 20 -6.9739 1.00000 21 -6.9308 1.00000 22 -6.9278 1.00000 23 -6.9228 1.00000 24 -6.9153 1.00000 25 -6.7565 1.00000 26 -6.7430 1.00000 27 -6.6887 1.00000 28 -6.6302 1.00000 29 -6.5865 1.00000 30 -6.5808 1.00000 31 -6.5478 1.00000 32 -6.5196 1.00000 33 -6.5135 1.00000 34 -6.4188 1.00000 35 -6.4134 1.00000 36 -6.3846 1.00000 37 -6.3045 1.00000 38 -6.2999 1.00000 39 -6.2931 1.00000 40 -6.1961 1.00000 41 -6.1858 1.00000 42 -6.1831 1.00000 43 -6.1602 1.00000 44 -6.1573 1.00000 45 -6.0529 1.00000 46 -6.0474 1.00000 47 -6.0314 1.00000 48 -5.9915 1.00000 49 -5.9476 1.00000 50 -5.9445 1.00000 51 -5.8734 1.00000 52 -5.8688 1.00000 53 -5.8511 1.00000 54 -5.8454 1.00000 55 -5.8265 1.00000 56 -5.8218 1.00000 57 -5.8044 1.00000 58 -5.7963 1.00000 59 -5.7859 1.00000 60 -5.7819 1.00000 61 -5.7767 1.00000 62 -5.7740 1.00000 63 -5.7684 1.00000 64 -5.7643 1.00000 65 -5.6903 1.00000 66 -5.6825 1.00000 67 -5.6184 1.00000 68 -5.6129 1.00000 69 -5.5530 1.00000 70 -5.5358 1.00000 71 -5.5214 1.00000 72 -5.4465 1.00000 73 -5.4386 1.00000 74 -5.4247 1.00000 75 -5.4227 1.00000 76 -5.3614 1.00000 77 -5.3567 1.00000 78 -5.2565 1.00000 79 -5.2331 1.00000 80 -5.2094 1.00000 81 -5.1281 1.00000 82 -5.1148 1.00000 83 -5.0755 1.00000 84 -5.0387 1.00000 85 -5.0206 1.00000 86 -5.0036 1.00000 87 -4.9938 1.00000 88 -4.9195 1.00000 89 -4.8998 1.00000 90 -4.8968 1.00000 91 -4.8720 1.00000 92 -4.8572 1.00000 93 -4.8339 1.00000 94 -4.8241 1.00000 95 -4.8077 1.00000 96 -4.7814 1.00000 97 -4.7447 1.00000 98 -4.7111 1.00000 99 -4.6891 1.00000 100 -4.6504 1.00000 101 -4.6264 1.00000 102 -4.6075 1.00000 103 -4.6017 1.00000 104 -4.5795 1.00000 105 -4.5703 1.00000 106 -4.5498 1.00000 107 -4.5322 1.00000 108 -4.5172 1.00000 109 -4.4578 1.00000 110 -4.4502 1.00000 111 -4.4279 1.00000 112 -4.4199 1.00000 113 -4.3962 1.00000 114 -4.3723 1.00000 115 -4.3556 1.00000 116 -4.3329 1.00000 117 -4.3234 1.00000 118 -4.2819 1.00000 119 -4.2052 1.00000 120 -4.1981 1.00000 121 -4.1926 1.00000 122 -4.1552 1.00000 123 -4.1479 1.00000 124 -4.0826 1.00000 125 -4.0684 1.00000 126 -4.0090 1.00000 127 -4.0009 1.00000 128 -3.9877 1.00000 129 -3.9825 1.00000 130 -3.9566 1.00000 131 -3.9479 1.00000 132 -3.9060 1.00000 133 -3.8886 1.00000 134 -3.8846 1.00000 135 -3.8823 1.00000 136 -3.8725 1.00000 137 -3.8493 1.00000 138 -3.8337 1.00000 139 -3.8195 1.00000 140 -3.8109 1.00000 141 -3.8049 1.00000 142 -3.7840 1.00000 143 -3.7671 1.00000 144 -3.7640 1.00000 145 -3.7325 1.00000 146 -3.7115 1.00000 147 -3.6965 1.00000 148 -3.6218 1.00000 149 -3.5949 1.00000 150 -3.5879 1.00000 151 -3.5793 1.00000 152 -3.5730 1.00000 153 -3.5673 1.00000 154 -3.5482 1.00000 155 -3.5330 1.00000 156 -3.4972 1.00000 157 -3.4949 1.00000 158 -3.4791 1.00000 159 -3.4601 1.00000 160 -3.4562 1.00000 161 -3.4292 1.00000 162 -3.4124 1.00000 163 -3.3891 1.00000 164 -3.3823 1.00000 165 -3.3735 1.00000 166 -3.3673 1.00000 167 -3.3590 1.00000 168 -3.3484 1.00000 169 -3.3359 1.00000 170 -3.3153 1.00000 171 -3.3084 1.00000 172 -3.2609 1.00000 173 -3.2487 1.00000 174 -3.2439 1.00000 175 -3.2307 1.00000 176 -3.2204 1.00000 177 -3.2109 1.00000 178 -3.2021 1.00000 179 -3.1895 1.00000 180 -3.1799 1.00000 181 -3.1731 1.00000 182 -3.1565 1.00000 183 -3.1147 1.00000 184 -3.0994 1.00000 185 -3.0879 1.00000 186 -3.0652 1.00000 187 -3.0588 1.00000 188 -3.0524 1.00000 189 -3.0394 1.00000 190 -3.0264 1.00000 191 -3.0197 1.00000 192 -3.0124 1.00000 193 -3.0019 1.00000 194 -2.9955 1.00000 195 -2.9856 1.00000 196 -2.9825 1.00000 197 -2.9753 1.00000 198 -2.9640 1.00000 199 -2.9186 1.00000 200 -2.9051 1.00000 201 -2.8311 1.00000 202 -2.8192 1.00000 203 -2.8010 1.00000 204 -2.7690 1.00000 205 -2.7312 1.00000 206 -2.7236 1.00000 207 -2.7086 1.00000 208 -2.6983 1.00000 209 -2.6795 1.00000 210 -2.6511 1.00000 211 -2.6009 1.00000 212 -2.5993 1.00000 213 -2.5889 1.00000 214 -2.5710 1.00000 215 -2.5504 1.00000 216 -2.4345 1.00000 217 -2.4317 1.00000 218 -2.4207 1.00000 219 -2.4177 1.00000 220 -2.3927 1.00000 221 -2.3692 1.00000 222 -2.2666 1.00000 223 -2.2593 1.00000 224 -2.2526 1.00000 225 -2.2488 1.00000 226 -2.2449 1.00000 227 -2.2431 1.00000 228 -2.2399 1.00000 229 -2.2334 1.00000 230 -2.2231 1.00000 231 -2.2115 1.00000 232 -2.1891 1.00000 233 -2.1748 1.00000 234 -2.1463 1.00000 235 -2.1449 1.00000 236 -2.1289 1.00000 237 -2.1216 1.00000 238 -2.0515 1.00000 239 -2.0447 1.00000 240 -2.0394 1.00000 241 -2.0252 1.00000 242 -1.9905 1.00000 243 -1.9725 1.00000 244 -1.9550 1.00000 245 -1.8908 1.00000 246 -1.8700 1.00000 247 -1.8390 1.00000 248 -1.8286 1.00000 249 -1.7980 1.00000 250 -1.7846 1.00000 251 -1.7829 1.00000 252 -1.7666 1.00000 253 -1.6870 1.00000 254 -1.6808 1.00000 255 -1.6537 1.00000 256 -1.6514 1.00000 257 -1.5851 1.00000 258 -1.5818 1.00000 259 -1.5063 1.00000 260 -1.4853 1.00000 261 -1.4818 1.00000 262 -1.4562 1.00000 263 -1.4548 1.00000 264 -1.4368 1.00000 265 -1.4263 1.00000 266 -1.3927 1.00000 267 -1.3728 1.00000 268 -1.3050 1.00000 269 -1.2869 1.00000 270 -1.2784 1.00000 271 -1.2715 1.00000 272 -1.2611 1.00000 273 -1.2539 1.00000 274 -1.2171 1.00000 275 -1.2117 1.00000 276 -1.1926 1.00000 277 -1.1860 1.00000 278 -1.1814 1.00000 279 -1.1696 1.00000 280 -1.1666 1.00000 281 -1.1450 1.00000 282 -1.1407 1.00000 283 -1.1174 1.00000 284 -1.1095 1.00000 285 -1.0792 1.00000 286 -1.0679 1.00000 287 -1.0525 1.00000 288 -1.0329 1.00000 289 -1.0185 1.00000 290 -0.9802 1.00000 291 -0.9766 1.00000 292 -0.9277 1.00000 293 -0.9184 1.00000 294 -0.9139 1.00000 295 -0.9118 1.00000 296 -0.8905 1.00000 297 -0.8745 1.00000 298 -0.7578 1.00000 299 -0.7474 1.00000 300 -0.7374 1.00000 301 -0.7054 1.00000 302 -0.6963 1.00000 303 -0.6879 1.00000 304 -0.6437 1.00000 305 -0.6427 1.00000 306 -0.6213 1.00000 307 -0.5856 1.00000 308 -0.5755 1.00000 309 -0.5591 1.00000 310 -0.5196 1.00000 311 -0.5111 1.00000 312 -0.5076 1.00000 313 -0.4879 1.00000 314 -0.4593 1.00000 315 -0.4483 1.00000 316 -0.4469 1.00000 317 -0.4014 1.00000 318 -0.3940 1.00000 319 -0.3891 1.00000 320 -0.3611 1.00000 321 -0.3369 1.00000 322 -0.3217 1.00000 323 -0.2953 1.00000 324 -0.2861 1.00000 325 -0.2746 1.00000 326 -0.2679 1.00000 327 -0.2559 1.00000 328 -0.2490 1.00001 329 -0.2441 1.00002 330 -0.2131 1.00063 331 -0.2093 1.00090 332 -0.2023 1.00167 333 -0.1978 1.00243 334 -0.1940 1.00330 335 -0.1711 1.01477 336 -0.1630 1.02170 337 -0.0884 0.61584 338 -0.0736 0.36716 339 -0.0630 0.20919 340 -0.0600 0.17008 341 -0.0095 -0.03023 342 -0.0053 -0.02658 343 -0.0006 -0.02220 344 0.0016 -0.02018 345 0.0049 -0.01735 346 0.0094 -0.01372 347 0.0342 -0.00255 348 0.0355 -0.00229 349 0.1791 -0.00000 350 0.1901 -0.00000 351 0.1947 -0.00000 352 0.2174 -0.00000 353 0.2229 -0.00000 354 0.2476 -0.00000 355 0.2565 -0.00000 356 0.2673 -0.00000 357 0.4470 -0.00000 358 0.5815 -0.00000 359 0.5937 -0.00000 360 0.5953 -0.00000 361 0.6259 -0.00000 362 0.7137 -0.00000 363 0.7296 -0.00000 364 0.7799 -0.00000 365 0.7860 -0.00000 366 0.8504 -0.00000 367 1.4018 0.00000 368 1.5324 0.00000 369 1.5398 0.00000 370 1.5914 0.00000 371 1.7111 0.00000 372 1.8144 0.00000 373 1.8462 0.00000 374 1.9005 0.00000 375 1.9036 0.00000 376 2.0195 0.00000 377 2.0745 0.00000 378 2.2231 0.00000 379 2.2315 0.00000 380 2.4071 0.00000 381 2.4159 0.00000 382 2.8757 0.00000 383 2.8975 0.00000 384 2.9182 0.00000 385 2.9354 0.00000 386 3.0762 0.00000 387 3.2146 0.00000 388 3.4475 0.00000 389 3.4518 0.00000 390 3.4674 0.00000 391 3.5068 0.00000 392 3.9003 0.00000 393 3.9413 0.00000 394 4.0192 0.00000 395 4.0735 0.00000 396 4.1676 0.00000 397 4.2180 0.00000 398 4.2333 0.00000 399 4.3846 0.00000 400 4.3937 0.00000 401 4.6298 0.00000 402 4.9372 0.00000 403 5.1521 0.00000 404 5.1782 0.00000 405 5.1937 0.00000 406 5.2466 0.00000 407 5.3413 0.00000 408 5.4015 0.00000 409 5.4827 0.00000 410 5.5266 0.00000 411 5.5483 0.00000 412 5.6141 0.00000 413 5.6511 0.00000 414 5.7201 0.00000 415 5.8198 0.00000 416 5.8527 0.00000 417 5.8958 0.00000 418 5.9144 0.00000 419 5.9489 0.00000 420 6.0567 0.00000 421 6.0783 0.00000 422 6.1013 0.00000 423 6.1164 0.00000 424 6.1186 0.00000 425 6.1339 0.00000 426 6.1508 0.00000 427 6.2335 0.00000 428 6.2410 0.00000 429 6.3048 0.00000 430 6.4195 0.00000 431 6.4490 0.00000 432 6.5796 0.00000 433 6.6758 0.00000 434 6.7481 0.00000 435 6.7861 0.00000 436 6.8337 0.00000 437 6.8598 0.00000 438 6.8844 0.00000 439 6.8958 0.00000 440 6.9139 0.00000 441 6.9417 0.00000 442 7.0187 0.00000 443 7.0563 0.00000 444 7.0788 0.00000 445 7.1124 0.00000 446 7.2170 0.00000 447 7.2886 0.00000 448 7.3992 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0209 1.00000 2 -22.2358 1.00000 3 -21.5392 1.00000 4 -20.9277 1.00000 5 -10.8527 1.00000 6 -10.1179 1.00000 7 -8.9879 1.00000 8 -8.9812 1.00000 9 -8.9724 1.00000 10 -8.9464 1.00000 11 -7.8072 1.00000 12 -7.6378 1.00000 13 -7.6294 1.00000 14 -7.6054 1.00000 15 -7.2804 1.00000 16 -7.2779 1.00000 17 -7.2742 1.00000 18 -7.1115 1.00000 19 -7.1026 1.00000 20 -6.8209 1.00000 21 -6.8094 1.00000 22 -6.8054 1.00000 23 -6.8024 1.00000 24 -6.7997 1.00000 25 -6.7968 1.00000 26 -6.6471 1.00000 27 -6.5495 1.00000 28 -6.5264 1.00000 29 -6.5193 1.00000 30 -6.4985 1.00000 31 -6.4951 1.00000 32 -6.4922 1.00000 33 -6.4446 1.00000 34 -6.4415 1.00000 35 -6.4391 1.00000 36 -6.4367 1.00000 37 -6.4328 1.00000 38 -6.4284 1.00000 39 -6.3068 1.00000 40 -6.2944 1.00000 41 -6.2934 1.00000 42 -6.2890 1.00000 43 -6.2853 1.00000 44 -6.2843 1.00000 45 -6.2428 1.00000 46 -6.2385 1.00000 47 -6.2350 1.00000 48 -6.0001 1.00000 49 -5.9971 1.00000 50 -5.9940 1.00000 51 -5.9918 1.00000 52 -5.9892 1.00000 53 -5.9880 1.00000 54 -5.8738 1.00000 55 -5.8688 1.00000 56 -5.8649 1.00000 57 -5.8168 1.00000 58 -5.8025 1.00000 59 -5.7969 1.00000 60 -5.7950 1.00000 61 -5.7923 1.00000 62 -5.7894 1.00000 63 -5.5241 1.00000 64 -5.5175 1.00000 65 -5.5094 1.00000 66 -5.5017 1.00000 67 -5.4963 1.00000 68 -5.4916 1.00000 69 -5.4900 1.00000 70 -5.4876 1.00000 71 -5.4813 1.00000 72 -5.4690 1.00000 73 -5.4552 1.00000 74 -5.4512 1.00000 75 -5.3676 1.00000 76 -5.3621 1.00000 77 -5.3532 1.00000 78 -5.3483 1.00000 79 -5.3456 1.00000 80 -5.3438 1.00000 81 -5.2681 1.00000 82 -5.2341 1.00000 83 -5.2250 1.00000 84 -5.1753 1.00000 85 -5.0465 1.00000 86 -5.0060 1.00000 87 -4.9899 1.00000 88 -4.9288 1.00000 89 -4.8895 1.00000 90 -4.8779 1.00000 91 -4.8744 1.00000 92 -4.8726 1.00000 93 -4.8676 1.00000 94 -4.8617 1.00000 95 -4.8543 1.00000 96 -4.8495 1.00000 97 -4.8443 1.00000 98 -4.8260 1.00000 99 -4.7330 1.00000 100 -4.7267 1.00000 101 -4.7241 1.00000 102 -4.6848 1.00000 103 -4.6071 1.00000 104 -4.5425 1.00000 105 -4.5382 1.00000 106 -4.5286 1.00000 107 -4.5238 1.00000 108 -4.5191 1.00000 109 -4.5062 1.00000 110 -4.4870 1.00000 111 -4.3934 1.00000 112 -4.3792 1.00000 113 -4.3758 1.00000 114 -4.3618 1.00000 115 -4.2581 1.00000 116 -4.2555 1.00000 117 -4.2355 1.00000 118 -4.1669 1.00000 119 -4.1561 1.00000 120 -4.1538 1.00000 121 -4.1500 1.00000 122 -4.1456 1.00000 123 -4.1444 1.00000 124 -4.1406 1.00000 125 -4.1373 1.00000 126 -4.1330 1.00000 127 -4.1288 1.00000 128 -4.1220 1.00000 129 -4.1021 1.00000 130 -3.9306 1.00000 131 -3.8593 1.00000 132 -3.8537 1.00000 133 -3.8455 1.00000 134 -3.8413 1.00000 135 -3.8253 1.00000 136 -3.8219 1.00000 137 -3.8170 1.00000 138 -3.8139 1.00000 139 -3.7842 1.00000 140 -3.7707 1.00000 141 -3.7528 1.00000 142 -3.6893 1.00000 143 -3.6855 1.00000 144 -3.6780 1.00000 145 -3.6723 1.00000 146 -3.6693 1.00000 147 -3.6657 1.00000 148 -3.6402 1.00000 149 -3.5831 1.00000 150 -3.5784 1.00000 151 -3.5734 1.00000 152 -3.5703 1.00000 153 -3.5678 1.00000 154 -3.5667 1.00000 155 -3.5570 1.00000 156 -3.5416 1.00000 157 -3.5245 1.00000 158 -3.5089 1.00000 159 -3.5034 1.00000 160 -3.4919 1.00000 161 -3.4850 1.00000 162 -3.4778 1.00000 163 -3.4505 1.00000 164 -3.4314 1.00000 165 -3.4260 1.00000 166 -3.3714 1.00000 167 -3.3652 1.00000 168 -3.3516 1.00000 169 -3.3277 1.00000 170 -3.2943 1.00000 171 -3.2888 1.00000 172 -3.2839 1.00000 173 -3.2817 1.00000 174 -3.2765 1.00000 175 -3.2729 1.00000 176 -3.2702 1.00000 177 -3.2657 1.00000 178 -3.2478 1.00000 179 -3.2396 1.00000 180 -3.2345 1.00000 181 -3.2120 1.00000 182 -3.1962 1.00000 183 -3.1944 1.00000 184 -3.1862 1.00000 185 -3.1421 1.00000 186 -3.1392 1.00000 187 -3.1284 1.00000 188 -3.1098 1.00000 189 -3.1041 1.00000 190 -3.0913 1.00000 191 -3.0450 1.00000 192 -3.0264 1.00000 193 -2.9717 1.00000 194 -2.9634 1.00000 195 -2.9568 1.00000 196 -2.9546 1.00000 197 -2.9401 1.00000 198 -2.8615 1.00000 199 -2.8479 1.00000 200 -2.8449 1.00000 201 -2.8412 1.00000 202 -2.8375 1.00000 203 -2.8105 1.00000 204 -2.7910 1.00000 205 -2.7741 1.00000 206 -2.7157 1.00000 207 -2.6978 1.00000 208 -2.6900 1.00000 209 -2.6653 1.00000 210 -2.6595 1.00000 211 -2.5622 1.00000 212 -2.5493 1.00000 213 -2.5420 1.00000 214 -2.2978 1.00000 215 -2.2891 1.00000 216 -2.2829 1.00000 217 -2.2160 1.00000 218 -2.2093 1.00000 219 -2.2039 1.00000 220 -2.1999 1.00000 221 -2.1978 1.00000 222 -2.1931 1.00000 223 -2.1711 1.00000 224 -2.1643 1.00000 225 -2.1605 1.00000 226 -2.1222 1.00000 227 -2.1080 1.00000 228 -2.1036 1.00000 229 -2.0915 1.00000 230 -2.0674 1.00000 231 -2.0580 1.00000 232 -2.0511 1.00000 233 -2.0487 1.00000 234 -2.0432 1.00000 235 -2.0341 1.00000 236 -2.0204 1.00000 237 -2.0125 1.00000 238 -2.0087 1.00000 239 -1.9472 1.00000 240 -1.9330 1.00000 241 -1.9265 1.00000 242 -1.9211 1.00000 243 -1.9068 1.00000 244 -1.9024 1.00000 245 -1.8916 1.00000 246 -1.8707 1.00000 247 -1.8133 1.00000 248 -1.7897 1.00000 249 -1.7850 1.00000 250 -1.7801 1.00000 251 -1.7761 1.00000 252 -1.7637 1.00000 253 -1.7579 1.00000 254 -1.7491 1.00000 255 -1.7358 1.00000 256 -1.7249 1.00000 257 -1.7144 1.00000 258 -1.6880 1.00000 259 -1.6860 1.00000 260 -1.6741 1.00000 261 -1.6356 1.00000 262 -1.4585 1.00000 263 -1.4426 1.00000 264 -1.3912 1.00000 265 -1.3424 1.00000 266 -1.3326 1.00000 267 -1.3256 1.00000 268 -1.2875 1.00000 269 -1.2794 1.00000 270 -1.2740 1.00000 271 -1.2725 1.00000 272 -1.2604 1.00000 273 -1.2483 1.00000 274 -1.1784 1.00000 275 -1.1673 1.00000 276 -1.1478 1.00000 277 -1.0701 1.00000 278 -1.0664 1.00000 279 -1.0634 1.00000 280 -1.0606 1.00000 281 -1.0568 1.00000 282 -1.0558 1.00000 283 -1.0408 1.00000 284 -1.0296 1.00000 285 -1.0059 1.00000 286 -0.9475 1.00000 287 -0.9297 1.00000 288 -0.9169 1.00000 289 -0.9077 1.00000 290 -0.9031 1.00000 291 -0.9004 1.00000 292 -0.8963 1.00000 293 -0.8927 1.00000 294 -0.8903 1.00000 295 -0.8855 1.00000 296 -0.8706 1.00000 297 -0.8609 1.00000 298 -0.8583 1.00000 299 -0.8469 1.00000 300 -0.8452 1.00000 301 -0.8005 1.00000 302 -0.7724 1.00000 303 -0.7261 1.00000 304 -0.6829 1.00000 305 -0.6131 1.00000 306 -0.6050 1.00000 307 -0.6021 1.00000 308 -0.5924 1.00000 309 -0.5871 1.00000 310 -0.5683 1.00000 311 -0.4935 1.00000 312 -0.4886 1.00000 313 -0.4855 1.00000 314 -0.4200 1.00000 315 -0.4158 1.00000 316 -0.4116 1.00000 317 -0.4077 1.00000 318 -0.3952 1.00000 319 -0.3900 1.00000 320 -0.3811 1.00000 321 -0.3780 1.00000 322 -0.3581 1.00000 323 -0.3189 1.00000 324 -0.3148 1.00000 325 -0.3115 1.00000 326 -0.3071 1.00000 327 -0.3036 1.00000 328 -0.2906 1.00000 329 -0.2707 1.00000 330 -0.2624 1.00000 331 -0.2611 1.00000 332 -0.2527 1.00001 333 -0.2514 1.00001 334 -0.2473 1.00001 335 -0.2457 1.00002 336 -0.2420 1.00003 337 -0.2356 1.00006 338 -0.2338 1.00007 339 -0.2177 1.00040 340 -0.2096 1.00088 341 -0.2015 1.00179 342 -0.1957 1.00289 343 -0.1286 1.01792 344 0.0309 -0.00331 345 0.0342 -0.00255 346 0.0374 -0.00197 347 0.0414 -0.00139 348 0.0453 -0.00098 349 0.0599 -0.00024 350 0.0841 -0.00001 351 0.0884 -0.00001 352 0.0924 -0.00001 353 0.3656 -0.00000 354 0.3697 -0.00000 355 0.3790 -0.00000 356 0.3826 -0.00000 357 0.3872 -0.00000 358 0.3881 -0.00000 359 0.5958 -0.00000 360 0.6000 -0.00000 361 0.6052 -0.00000 362 0.6100 -0.00000 363 0.6148 -0.00000 364 0.6159 -0.00000 365 0.6351 -0.00000 366 0.7154 -0.00000 367 0.7598 -0.00000 368 0.7779 -0.00000 369 1.1261 -0.00000 370 1.1426 -0.00000 371 1.2478 -0.00000 372 1.6211 0.00000 373 1.6458 0.00000 374 1.6516 0.00000 375 1.6588 0.00000 376 1.7171 0.00000 377 1.7605 0.00000 378 2.6319 0.00000 379 2.6807 0.00000 380 2.7272 0.00000 381 2.8019 0.00000 382 2.8499 0.00000 383 2.9256 0.00000 384 3.2181 0.00000 385 3.2212 0.00000 386 3.2290 0.00000 387 3.6888 0.00000 388 3.6989 0.00000 389 3.7043 0.00000 390 3.8714 0.00000 391 3.9162 0.00000 392 3.9304 0.00000 393 3.9417 0.00000 394 3.9678 0.00000 395 4.0371 0.00000 396 4.1537 0.00000 397 4.1685 0.00000 398 4.1876 0.00000 399 4.5644 0.00000 400 4.5685 0.00000 401 4.5873 0.00000 402 4.6864 0.00000 403 4.8215 0.00000 404 4.8641 0.00000 405 4.8752 0.00000 406 4.9345 0.00000 407 5.0186 0.00000 408 5.2639 0.00000 409 5.2953 0.00000 410 5.4494 0.00000 411 5.4891 0.00000 412 5.5973 0.00000 413 5.6351 0.00000 414 5.7684 0.00000 415 5.8037 0.00000 416 5.9205 0.00000 417 5.9730 0.00000 418 6.0041 0.00000 419 6.0243 0.00000 420 6.0609 0.00000 421 6.0931 0.00000 422 6.1151 0.00000 423 6.1506 0.00000 424 6.1801 0.00000 425 6.2063 0.00000 426 6.3217 0.00000 427 6.3986 0.00000 428 6.4226 0.00000 429 6.5306 0.00000 430 6.5552 0.00000 431 6.5796 0.00000 432 6.6077 0.00000 433 6.6258 0.00000 434 6.6640 0.00000 435 6.6792 0.00000 436 6.7555 0.00000 437 6.7733 0.00000 438 6.8080 0.00000 439 7.0387 0.00000 440 7.0786 0.00000 441 7.1210 0.00000 442 7.2198 0.00000 443 7.2685 0.00000 444 7.4235 0.00000 445 7.5539 0.00000 446 7.5942 0.00000 447 7.8757 0.00000 448 8.1841 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 -6.639 -0.000 0.000 -0.011 0.000 -6.738 -0.000 0.000 -0.000 -6.522 0.000 0.000 -0.011 -0.000 -6.623 0.000 0.000 0.000 -6.514 0.000 0.001 0.000 0.000 -6.616 -0.011 0.000 0.000 -6.523 0.000 -0.011 0.000 0.000 0.000 -0.011 0.001 0.000 -6.640 0.000 -0.011 0.001 -6.738 -0.000 0.000 -0.011 0.000 -6.820 -0.000 0.000 -0.000 -6.623 0.000 0.000 -0.011 -0.000 -6.709 0.000 0.000 0.000 -6.616 0.000 0.001 0.000 0.000 -6.702 -0.011 0.000 0.000 -6.625 0.000 -0.011 0.000 0.000 0.000 -0.011 0.001 0.000 -6.738 0.000 -0.011 0.001 0.000 -0.000 -0.036 0.000 0.000 0.000 -0.000 -0.036 0.000 -0.000 -0.054 0.000 0.000 0.000 -0.000 -0.053 -0.000 -0.002 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.639 -0.000 0.000 -0.011 0.000 -6.738 -0.000 0.000 -0.000 -6.522 0.000 0.000 -0.011 -0.000 -6.623 0.000 0.000 0.000 -6.514 0.000 0.001 0.000 0.000 -6.616 -0.011 0.000 0.000 -6.523 0.000 -0.011 0.000 0.000 0.000 -0.011 0.001 0.000 -6.640 0.000 -0.011 0.001 -6.738 -0.000 0.000 -0.011 0.000 -6.820 -0.000 0.000 -0.000 -6.623 0.000 0.000 -0.011 -0.000 -6.709 0.000 0.000 0.000 -6.616 0.000 0.001 0.000 0.000 -6.702 -0.011 0.000 0.000 -6.625 0.000 -0.011 0.000 0.000 0.000 -0.011 0.001 0.000 -6.738 0.000 -0.011 0.001 0.000 -0.000 -0.036 0.000 0.000 0.000 -0.000 -0.036 0.000 -0.000 -0.054 0.000 0.000 0.000 -0.000 -0.053 -0.000 -0.002 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.146 -0.000 0.003 -0.229 0.005 -2.111 -0.001 -0.002 0.051 -0.003 -0.001 0.000 0.001 -0.001 -0.050 -0.000 -0.000 4.022 0.002 0.006 -0.223 -0.001 -2.212 -0.001 -0.004 0.054 0.003 -0.000 -0.263 -0.001 -0.001 0.015 0.003 0.002 4.327 0.006 0.003 -0.002 -0.001 -2.746 -0.005 -0.001 0.861 -0.142 0.001 -0.326 -0.001 -0.000 -0.229 0.006 0.006 4.004 0.005 0.059 -0.004 -0.005 -2.202 -0.004 -0.004 0.000 -0.000 -0.001 -0.264 0.000 0.005 -0.223 0.003 0.005 3.143 -0.003 0.045 -0.001 -0.004 -2.110 -0.003 0.001 -0.048 -0.001 0.000 0.003 -2.111 -0.001 -0.002 0.059 -0.003 2.707 0.003 0.001 0.069 0.002 0.001 -0.000 -0.001 0.000 0.050 0.000 -0.001 -2.212 -0.001 -0.004 0.045 0.003 2.234 0.001 0.004 0.074 -0.002 0.000 0.249 0.001 0.001 -0.017 -0.002 -0.001 -2.746 -0.005 -0.001 0.001 0.001 2.941 0.005 0.000 -0.748 0.099 -0.001 0.379 0.001 0.000 0.051 -0.004 -0.005 -2.202 -0.004 0.069 0.004 0.005 2.227 0.003 0.004 -0.001 0.000 0.001 0.250 -0.000 -0.003 0.054 -0.001 -0.004 -2.110 0.002 0.074 0.000 0.003 2.709 0.002 -0.000 0.048 0.001 -0.000 -0.003 -0.001 0.003 0.861 -0.004 -0.003 0.001 -0.002 -0.748 0.004 0.002 2.314 -0.468 0.001 0.187 -0.000 -0.000 0.000 -0.000 -0.142 0.000 0.001 -0.000 0.000 0.099 -0.001 -0.000 -0.468 0.118 -0.000 -0.068 0.000 0.000 0.001 -0.263 0.001 -0.000 -0.048 -0.001 0.249 -0.001 0.000 0.048 0.001 -0.000 0.279 -0.000 0.000 -0.014 -0.001 -0.001 -0.326 -0.001 -0.001 0.000 0.001 0.379 0.001 0.001 0.187 -0.068 -0.000 0.153 0.000 0.000 -0.050 -0.001 -0.001 -0.264 0.000 0.050 0.001 0.001 0.250 -0.000 -0.000 0.000 0.000 0.000 0.280 -0.000 -0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 0.000 -0.000 0.001 0.000 -0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72824 E6 (eV) : -19.9497 E8 (eV) : -17.7785 % 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 388770.43223387936.88391************ -394.74959 -5.68924 139.28562 Hartree399016.45355398338.89030************ -236.93523 -2.44487 141.03395 E(xc) -2991.01173 -2991.56355 -3010.79769 -0.55029 0.03678 -0.03383 Local ************************805658.74304 608.17681 14.73784 -275.69199 n-local 306.74060 306.89518 242.08081 -1.33916 -0.46972 -0.91465 augment 3335.75351 3336.45538 3452.07150 0.87416 -0.88944 -0.52902 Kinetic 9850.23402 9852.89083 10189.70552 23.86764 -6.48760 -3.79348 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69177 -39.62392 -26.69500 0.02143 0.00746 -0.02812 ------------------------------------------------------------------------------------- Total -65.11060 -63.52406 4.08777 -0.63422 -1.19879 -0.67152 in kB -33.73100 -32.90908 2.11770 -0.32856 -0.62104 -0.34788 external pressure = -21.51 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 ----------------------------------------------------------------------------------------------- -.564E+00 0.387E+00 0.287E+04 0.555E+00 -.373E+00 -.287E+04 0.652E-02 -.137E-01 -.988E+00 -.612E-03 0.156E-03 -.166E-02 -.239E+00 -.658E+00 0.287E+04 0.225E+00 0.669E+00 -.287E+04 0.151E-01 -.746E-02 -.101E+01 -.297E-02 0.727E-03 0.112E-03 -.387E+00 -.326E+00 0.287E+04 0.393E+00 0.336E+00 -.287E+04 -.282E-02 -.620E-02 -.101E+01 -.952E-03 0.284E-02 -.572E-03 0.416E+00 -.941E+00 0.287E+04 -.405E+00 0.964E+00 -.287E+04 -.145E-01 -.248E-01 -.102E+01 -.304E-03 0.128E-02 0.182E-02 0.332E+00 0.223E+00 0.287E+04 -.336E+00 -.261E+00 -.287E+04 0.671E-02 0.406E-01 -.101E+01 0.687E-04 -.246E-02 -.409E-03 -.664E+00 -.162E+00 0.287E+04 0.644E+00 0.148E+00 -.287E+04 0.233E-01 0.146E-01 -.105E+01 0.127E-02 -.188E-02 0.109E-02 -.814E+00 0.765E+00 0.287E+04 0.818E+00 -.772E+00 -.287E+04 -.425E-02 0.114E-01 -.104E+01 0.126E-02 -.151E-02 -.115E-02 0.321E+00 0.123E+00 0.287E+04 -.336E+00 -.106E+00 -.287E+04 0.278E-01 -.833E-02 -.101E+01 -.221E-02 -.172E-02 0.116E-02 0.152E+00 -.518E+00 0.287E+04 -.146E+00 0.546E+00 -.287E+04 -.968E-02 -.287E-01 -.104E+01 0.236E-02 0.112E-02 0.202E-03 0.510E+00 0.201E+00 0.287E+04 -.523E+00 -.169E+00 -.287E+04 0.418E-02 -.336E-01 -.102E+01 0.103E-02 0.474E-03 -.122E-02 -.398E+00 -.332E+00 0.287E+04 0.382E+00 0.333E+00 -.287E+04 0.143E-01 -.329E-02 -.102E+01 0.899E-03 0.529E-03 -.145E-02 0.371E+00 -.544E+00 0.287E+04 -.376E+00 0.567E+00 -.287E+04 0.632E-02 -.214E-01 -.103E+01 0.531E-03 0.316E-02 -.273E-03 -.244E+00 0.403E+00 0.287E+04 0.272E+00 -.418E+00 -.287E+04 -.310E-01 0.138E-01 -.104E+01 0.229E-02 -.139E-02 -.590E-03 -.156E+00 0.688E+00 0.287E+04 0.164E+00 -.693E+00 -.287E+04 -.809E-02 0.342E-02 -.998E+00 0.284E-03 0.271E-03 -.140E-02 0.447E+00 0.606E+00 0.287E+04 -.428E+00 -.622E+00 -.287E+04 -.276E-01 0.138E-01 -.997E+00 -.135E-02 -.967E-03 -.920E-03 0.720E+00 0.464E+00 0.287E+04 -.739E+00 -.469E+00 -.287E+04 0.157E-01 0.308E-02 -.970E+00 -.162E-02 -.629E-03 -.897E-03 0.128E+01 -.200E+01 0.106E+04 -.129E+01 0.199E+01 -.106E+04 0.745E-02 0.118E-01 -.407E+00 0.627E-03 -.127E-03 -.290E-01 -.131E+01 0.360E+00 0.107E+04 0.134E+01 -.351E+00 -.107E+04 -.410E-01 -.848E-02 -.393E+00 0.928E-03 -.225E-02 -.284E-01 -.287E+01 -.283E+01 0.106E+04 0.287E+01 0.284E+01 -.106E+04 0.921E-02 -.174E-01 -.444E+00 -.350E-02 0.255E-02 -.283E-01 0.564E+01 0.129E+01 0.106E+04 -.562E+01 -.129E+01 -.106E+04 -.320E-01 -.357E-02 -.410E+00 -.400E-03 -.182E-02 -.283E-01 -.126E+00 0.174E+01 0.106E+04 0.996E-01 -.173E+01 -.106E+04 0.382E-01 -.168E-01 -.396E+00 -.301E-02 0.460E-03 -.291E-01 0.418E+01 0.563E+01 0.106E+04 -.411E+01 -.558E+01 -.106E+04 -.455E-01 -.486E-01 -.457E+00 -.340E-02 -.208E-02 -.283E-01 0.229E+00 -.126E+01 0.107E+04 -.213E+00 0.131E+01 -.107E+04 -.833E-02 -.635E-01 -.352E+00 -.327E-02 0.129E-04 -.281E-01 0.165E+01 0.266E+01 0.106E+04 -.154E+01 -.261E+01 -.106E+04 -.122E+00 -.671E-01 -.509E+00 0.951E-04 -.362E-02 -.288E-01 -.562E+01 0.359E+00 0.107E+04 0.560E+01 -.307E+00 -.107E+04 0.356E-01 -.725E-01 -.422E+00 0.564E-04 0.150E-02 -.285E-01 -.156E+01 -.652E+01 0.107E+04 0.159E+01 0.648E+01 -.107E+04 -.890E-02 0.370E-01 -.460E+00 0.776E-04 0.453E-02 -.282E-01 0.141E+01 0.482E+00 0.107E+04 -.144E+01 -.495E+00 -.107E+04 0.490E-01 0.281E-02 -.385E+00 -.601E-03 0.169E-02 -.281E-01 0.308E+01 -.557E+01 0.107E+04 -.309E+01 0.552E+01 -.107E+04 0.117E-02 0.639E-01 -.419E+00 0.280E-02 0.214E-02 -.293E-01 -.405E+01 0.357E+01 0.107E+04 0.402E+01 -.354E+01 -.107E+04 0.300E-01 -.301E-01 -.461E+00 0.295E-02 -.269E-02 -.297E-01 0.146E+00 0.409E+00 0.106E+04 -.168E+00 -.399E+00 -.106E+04 0.105E-01 -.569E-02 -.438E+00 0.333E-02 0.552E-03 -.304E-01 -.155E+01 0.668E+01 0.107E+04 0.148E+01 -.668E+01 -.107E+04 0.910E-01 -.150E-01 -.398E+00 0.341E-03 -.984E-03 -.293E-01 -.362E+00 -.410E+01 0.106E+04 0.383E+00 0.406E+01 -.106E+04 -.238E-01 0.643E-01 -.454E+00 0.294E-02 0.152E-03 -.295E-01 0.127E+02 0.210E+02 -.749E+03 -.126E+02 -.210E+02 0.749E+03 -.598E-01 -.779E-01 0.109E+00 -.248E-02 0.522E-03 -.391E-01 0.179E+02 -.669E+01 -.745E+03 -.179E+02 0.669E+01 0.745E+03 -.982E-02 -.246E-02 0.266E+00 -.453E-04 -.346E-03 -.384E-01 0.148E+02 0.120E+02 -.784E+03 -.147E+02 -.119E+02 0.784E+03 -.151E+00 -.658E-01 0.143E+00 -.967E-03 -.124E-02 -.393E-01 0.441E+01 -.365E+01 -.767E+03 -.446E+01 0.363E+01 0.767E+03 0.308E-01 0.246E-01 0.381E+00 0.144E-03 -.161E-02 -.374E-01 0.186E+01 0.167E+02 -.772E+03 -.182E+01 -.167E+02 0.772E+03 -.604E-01 -.124E-01 0.396E+00 -.101E-02 -.318E-03 -.406E-01 -.295E+01 -.469E+01 -.778E+03 0.294E+01 0.471E+01 0.778E+03 0.113E-01 -.637E-02 0.413E+00 -.279E-02 -.628E-03 -.382E-01 0.467E+01 0.842E+01 -.775E+03 -.468E+01 -.847E+01 0.775E+03 0.857E-02 0.415E-01 0.408E+00 -.396E-02 -.878E-03 -.407E-01 0.795E+01 -.741E+01 -.770E+03 -.793E+01 0.746E+01 0.769E+03 -.196E-01 -.315E-01 0.414E+00 0.153E-02 -.102E-02 -.395E-01 -.173E+02 -.982E+01 -.759E+03 0.172E+02 0.979E+01 0.759E+03 0.480E-01 0.365E-01 0.358E+00 0.129E-03 0.186E-02 -.386E-01 -.150E+02 0.167E+02 -.741E+03 0.150E+02 -.167E+02 0.741E+03 0.604E-02 -.120E-02 0.344E+00 0.820E-03 0.723E-03 -.410E-01 -.570E+01 -.142E+02 -.729E+03 0.577E+01 0.142E+02 0.729E+03 -.326E-01 0.394E-01 0.178E+00 -.211E-03 0.320E-02 -.398E-01 -.108E+02 0.691E+01 -.768E+03 0.108E+02 -.697E+01 0.768E+03 0.382E-01 0.324E-01 0.453E+00 0.261E-02 -.110E-02 -.409E-01 -.811E+01 -.166E+02 -.768E+03 0.810E+01 0.166E+02 0.767E+03 0.114E-01 0.485E-02 0.466E+00 -.167E-02 0.194E-02 -.412E-01 -.197E+01 -.212E+01 -.778E+03 0.194E+01 0.213E+01 0.777E+03 0.492E-01 0.134E-02 0.411E+00 0.129E-02 -.135E-02 -.429E-01 0.305E+01 -.218E+02 -.759E+03 -.307E+01 0.218E+02 0.759E+03 0.145E-01 0.236E-01 0.372E+00 0.296E-02 0.111E-02 -.418E-01 -.485E+01 0.596E+01 -.777E+03 0.484E+01 -.592E+01 0.777E+03 0.258E-01 -.329E-01 0.379E+00 0.368E-02 -.844E-03 -.427E-01 0.679E+01 0.589E+02 -.238E+04 -.702E+01 -.596E+02 0.237E+04 0.175E+00 0.772E+00 0.271E+01 -.315E-02 0.153E-02 -.418E-01 0.281E+02 0.735E+02 -.259E+04 -.281E+02 -.738E+02 0.259E+04 -.482E-01 0.228E+00 0.972E+00 -.424E-02 -.120E-02 -.348E-01 0.835E+02 0.617E+02 -.250E+04 -.841E+02 -.625E+02 0.250E+04 0.571E+00 0.787E+00 0.270E+01 -.368E-02 0.250E-03 -.346E-01 -.218E+02 0.765E+02 -.259E+04 0.219E+02 -.766E+02 0.259E+04 -.701E-01 0.243E-01 0.592E+00 0.799E-03 -.282E-02 -.362E-01 0.271E+02 -.933E+02 -.247E+04 -.267E+02 0.943E+02 0.247E+04 -.416E+00 -.866E+00 0.143E+01 -.178E-02 0.129E-02 -.367E-01 0.995E+01 -.255E+02 -.262E+04 -.100E+02 0.256E+02 0.262E+04 0.740E-01 -.512E-01 0.867E+00 0.106E-02 -.200E-02 -.325E-01 0.532E+02 -.374E+02 -.257E+04 -.535E+02 0.376E+02 0.257E+04 0.290E+00 -.210E+00 0.105E+01 -.135E-02 -.178E-02 -.315E-01 0.756E+01 0.920E+01 -.264E+04 -.756E+01 -.919E+01 0.263E+04 -.157E-02 -.221E-02 0.969E+00 -.142E-02 -.352E-02 -.309E-01 0.180E+02 0.236E+02 -.263E+04 -.181E+02 -.238E+02 0.263E+04 0.756E-01 0.215E+00 0.105E+01 -.274E-03 0.384E-03 -.332E-01 0.670E+01 0.144E+02 -.261E+04 -.686E+01 -.144E+02 0.261E+04 0.179E+00 0.246E-01 0.106E+01 0.246E-02 0.117E-02 -.331E-01 -.252E+02 0.211E+02 -.263E+04 0.252E+02 -.211E+02 0.263E+04 0.470E-01 0.746E-02 0.953E+00 0.375E-02 -.829E-03 -.344E-01 -.878E+02 0.232E+02 -.254E+04 0.881E+02 -.232E+02 0.254E+04 -.193E+00 0.364E-01 0.564E+00 0.451E-02 0.212E-02 -.387E-01 -.125E+02 -.203E+02 -.263E+04 0.125E+02 0.202E+02 0.263E+04 0.177E-01 0.671E-01 0.963E+00 -.881E-03 -.553E-03 -.332E-01 -.550E+02 -.935E+02 -.253E+04 0.553E+02 0.937E+02 0.253E+04 -.193E+00 -.647E-01 0.549E-01 0.144E-02 0.427E-02 -.386E-01 -.531E+01 -.543E+02 -.262E+04 0.539E+01 0.543E+02 0.262E+04 -.764E-01 0.471E-01 0.924E+00 0.124E-02 0.718E-03 -.348E-01 -.337E+02 -.313E+02 -.261E+04 0.336E+02 0.313E+02 0.261E+04 0.135E+00 0.602E-01 0.951E+00 0.194E-02 0.851E-03 -.329E-01 -.573E+02 0.814E+02 -.292E+03 0.624E+02 -.878E+02 0.292E+03 -.485E+01 0.658E+01 -.451E+00 0.824E-03 -.823E-03 -.714E-02 -.583E+02 -.822E+02 -.287E+03 0.640E+02 0.905E+02 0.286E+03 -.478E+01 -.720E+01 0.123E+01 0.669E-03 0.186E-02 -.563E-02 -.367E+02 0.261E+02 -.314E+03 0.441E+02 -.284E+02 0.315E+03 -.749E+01 0.252E+01 -.154E+01 -.266E-02 0.415E-03 -.498E-02 0.229E+02 -.937E+02 -.320E+03 -.234E+02 0.102E+03 0.321E+03 0.374E+00 -.812E+01 -.124E+01 -.158E-02 0.774E-03 -.310E-02 -.116E+01 0.103E+02 -.173E+04 -.393E+02 -.115E+02 0.174E+04 0.393E+02 -.585E+00 -.390E+01 -.586E-03 0.592E-02 -.445E-01 0.178E+03 0.169E+02 -.185E+04 -.211E+03 -.432E+02 0.184E+04 0.336E+02 0.259E+02 0.876E+01 -.115E-01 0.179E-02 -.210E-01 -.321E+03 0.540E+02 -.156E+04 0.368E+03 -.565E+02 0.155E+04 -.473E+02 0.283E+01 0.104E+02 0.350E-01 -.172E-04 -.153E-01 0.167E+03 -.234E+03 -.160E+04 -.198E+03 0.276E+03 0.160E+04 0.312E+02 -.409E+02 0.120E+01 -.215E-01 0.303E-01 -.727E-02 0.607E+02 0.225E+03 -.164E+04 -.654E+02 -.232E+03 0.165E+04 0.563E+01 0.587E+01 -.287E+01 -.301E-02 -.414E-02 -.408E-02 ----------------------------------------------------------------------------------------------- -.461E+02 0.122E+02 -.100E+02 0.256E-12 -.369E-12 0.182E-10 0.461E+02 -.123E+02 0.118E+02 -.390E-02 0.360E-01 -.178E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01801 6.37291 0.01851 -0.003624 0.000303 0.015126 9.63281 8.77134 0.01467 -0.002066 0.004116 0.002415 8.24799 6.37259 0.02073 0.002182 0.006719 0.016753 6.86156 8.77283 0.01630 -0.003042 -0.000584 0.013811 12.40522 3.97009 0.02052 0.003212 0.000525 0.015175 11.01938 1.57093 0.01937 0.005133 -0.002062 0.034902 9.63344 3.97149 0.01705 0.001539 0.002896 0.023561 2.70334 1.57266 0.01902 0.010368 0.006173 0.017353 15.17662 8.77300 0.02057 -0.000829 0.000422 0.011414 13.78959 6.37247 0.01956 -0.007764 -0.000971 0.006186 12.40417 8.77191 0.01779 -0.000673 -0.001476 0.010526 5.47588 6.37235 0.02114 0.001820 0.005015 0.008379 8.24778 1.56996 0.01886 -0.000240 -0.001686 0.026736 6.86195 3.97117 0.02076 -0.000323 -0.000714 0.002260 5.47527 1.57049 0.02072 -0.009263 -0.002893 0.019829 4.08917 3.97097 0.01930 -0.004327 -0.002823 0.022404 12.40434 7.16871 2.31597 -0.005409 0.001318 -0.039842 11.02040 4.76923 2.31450 -0.012236 -0.001325 -0.027101 9.63331 7.17047 2.32021 0.003363 -0.003136 -0.043150 13.79464 4.76841 2.32161 -0.014569 -0.006150 -0.053923 11.01784 9.57032 2.31566 0.009259 -0.001691 -0.034780 4.09235 2.37393 2.32454 0.022110 -0.004760 0.000054 8.24903 9.57302 2.31074 0.004861 -0.008105 -0.031178 12.41409 2.37407 2.32549 -0.004886 -0.013435 -0.039878 8.24543 4.77067 2.31792 0.020418 -0.019345 -0.046411 6.86191 7.16886 2.31871 0.014854 0.003636 -0.060811 5.47425 4.76921 2.31994 0.020075 -0.008161 -0.082829 15.17664 7.16568 2.31645 -0.010480 0.015043 -0.065807 9.63415 2.36992 2.31714 -0.001112 0.002118 -0.024818 13.79037 9.57112 2.31796 -0.008691 0.004723 -0.030692 6.85699 2.37198 2.31878 0.022357 -0.010369 -0.039090 16.56386 9.56833 2.31828 0.000552 0.022240 -0.039658 5.47684 3.16726 4.58225 0.025882 0.007402 0.004428 4.09010 5.56682 4.56928 -0.001399 -0.001600 -0.045808 2.71629 3.16819 4.59577 -0.016616 -0.007219 -0.022881 12.40068 5.56196 4.56870 -0.012253 -0.001051 -0.025230 6.86511 0.76704 4.57516 -0.017795 -0.004983 -0.006192 11.01957 7.96549 4.57115 0.004629 0.005255 -0.015775 4.08981 0.76177 4.57139 -0.003630 -0.003094 -0.006004 13.79195 7.97021 4.56598 0.001496 0.014663 -0.028192 9.63175 5.56073 4.57753 0.001847 0.007346 -0.016410 8.25088 3.16009 4.56965 0.023468 -0.026464 -0.052165 6.86797 5.56412 4.57044 0.033128 0.046077 -0.106113 11.02050 3.16277 4.57175 0.026579 -0.020481 -0.041251 8.24626 7.96643 4.57081 -0.001209 0.011200 -0.027272 1.31732 0.76611 4.56977 0.020321 0.009375 0.000178 5.47554 7.96972 4.56827 -0.000179 0.057587 -0.079109 9.63259 0.76726 4.57615 0.021242 0.004837 -0.020263 6.87074 3.94632 6.82978 -0.065080 0.062600 -0.099080 5.47513 1.54497 6.86535 -0.032218 -0.029778 0.069871 4.07930 3.97199 6.87973 -0.066781 0.024792 0.022715 8.25230 1.55432 6.88868 0.009442 -0.044619 -0.032380 5.49099 6.38716 6.82345 -0.033275 0.064903 -0.062810 15.17346 8.76533 6.86863 0.008364 0.009567 0.049678 13.77231 6.37324 6.83926 0.004422 0.023708 0.025134 12.40342 8.76117 6.86495 -0.007936 0.006395 0.051146 2.70084 1.54722 6.86674 0.010779 0.024904 0.062435 12.39372 3.95797 6.86753 0.014404 0.013977 0.057257 11.01850 1.55658 6.86666 0.011775 0.003644 0.057203 9.64517 3.95562 6.87524 0.101775 0.006340 -0.103925 9.63243 8.75346 6.86561 0.008435 0.026431 0.049840 8.26118 6.36449 6.88846 0.110615 0.186677 -0.250885 6.86752 8.76153 6.86572 0.007374 0.030590 0.050554 11.01361 6.35680 6.86809 0.008868 0.017505 0.052283 7.98108 3.69594 9.27128 0.205250 0.235269 -0.416258 7.92548 5.25070 9.08249 0.846396 1.034194 -0.285463 5.52363 4.63146 9.41212 -0.068508 0.173375 -0.119350 4.58529 5.87879 9.36556 -0.069324 0.025149 -0.063818 7.38066 4.47124 9.21677 -1.172611 -1.776758 -0.316575 4.60142 4.91337 9.21872 -0.152532 -0.384261 0.411040 8.80996 4.05613 11.28511 -0.185641 0.378909 0.619541 6.58688 5.24269 11.58005 -0.583326 1.749086 0.494783 7.38905 4.07280 11.61896 0.931252 -1.947010 0.578205 ----------------------------------------------------------------------------------- total drift: 0.000650 -0.000971 0.007195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6464339059 eV energy without entropy= -454.6471584036 energy(sigma->0) = -454.64667541 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.376 0.213 7.203 7.791 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.791 9 0.375 0.213 7.202 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.214 7.202 7.790 12 0.375 0.214 7.202 7.790 13 0.375 0.213 7.203 7.791 14 0.375 0.213 7.202 7.791 15 0.375 0.214 7.202 7.790 16 0.375 0.213 7.202 7.790 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.835 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 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.835 24 0.365 0.273 7.196 7.834 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.198 7.837 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.195 7.833 33 0.367 0.277 7.191 7.835 34 0.366 0.275 7.200 7.842 35 0.366 0.275 7.192 7.833 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.837 39 0.365 0.273 7.199 7.837 40 0.366 0.274 7.198 7.839 41 0.365 0.273 7.199 7.837 42 0.366 0.275 7.198 7.840 43 0.367 0.275 7.200 7.842 44 0.366 0.273 7.199 7.839 45 0.365 0.272 7.201 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.839 49 0.364 0.228 7.209 7.802 50 0.375 0.214 7.209 7.797 51 0.356 0.214 7.205 7.775 52 0.376 0.215 7.207 7.798 53 0.374 0.218 7.221 7.813 54 0.376 0.216 7.203 7.795 55 0.377 0.216 7.210 7.803 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.205 7.793 58 0.375 0.215 7.204 7.794 59 0.376 0.216 7.201 7.794 60 0.378 0.218 7.212 7.807 61 0.377 0.217 7.199 7.794 62 0.379 0.217 7.219 7.816 63 0.376 0.217 7.201 7.795 64 0.377 0.217 7.200 7.795 65 1.156 0.635 0.357 2.148 66 1.182 0.674 0.373 2.229 67 1.164 0.664 0.350 2.178 68 1.173 0.629 0.351 2.153 69 0.147 0.646 0.000 0.793 70 0.147 0.640 0.000 0.787 71 0.155 0.623 0.000 0.778 72 0.155 0.628 0.000 0.783 73 0.521 0.698 0.119 1.338 -------------------------------------------------- tot 29.49 21.48 462.41 513.38 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 -0.000 -0.000 0.000 0.000 18 -0.000 -0.000 0.000 0.000 19 -0.000 -0.000 0.000 0.000 20 -0.000 -0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 -0.000 -0.000 0.000 0.000 23 -0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 0.000 25 -0.000 -0.000 0.000 0.000 26 -0.000 -0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 -0.000 -0.000 0.000 0.000 31 -0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 0.000 0.000 0.000 0.000 55 0.000 0.000 0.000 0.000 56 0.000 0.000 0.000 0.000 57 0.000 0.000 0.000 0.000 58 0.000 0.000 0.000 0.000 59 0.000 0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 0.000 0.000 -0.000 0.000 68 -0.000 0.000 -0.000 -0.000 69 0.000 -0.000 -0.000 -0.000 70 0.000 -0.000 0.000 -0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 -0.000 0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6584.796 User time (sec): 5126.565 System time (sec): 1458.231 Elapsed time (sec): 6599.736 Maximum memory used (kb): 215180. Average memory used (kb): N/A Minor page faults: 195118 Major page faults: 0 Voluntary context switches: 3851