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 2024.09.26 11:22:37 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 2 2.77 4 2.77 16 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.79 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.81 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 17 2.77 28 2.77 22 2.77 27 2.77 24 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77 38 2.77 11 2.80 15 2.80 2 2.81 22 0.244 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 24 2.77 31 2.77 20 2.77 39 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 39 2.77 21 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 29 2.77 44 2.77 22 2.77 18 2.77 20 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 27 2.77 42 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 48 2.77 32 2.77 9 2.79 11 2.80 13 2.81 31 0.495 0.245 0.080- 33 2.76 42 2.77 30 2.77 21 2.77 27 2.77 22 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 30 2.77 29 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.82 33 0.329 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 51 2.77 27 2.78 34 2.78 49 2.78 42 2.78 35 2.79 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.78 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 24 2.75 51 2.75 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.78 20 2.78 33 2.79 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 55 2.77 35 2.77 20 2.77 34 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 33 2.77 30 2.77 40 2.77 42 2.77 48 2.77 21 2.77 38 2.77 39 2.78 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 21 2.77 41 2.77 36 2.77 37 2.77 39 2.77 61 2.80 56 2.80 64 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 23 2.77 35 2.77 38 2.77 46 2.77 37 2.78 22 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 38 2.77 19 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.158- 29 2.76 44 2.76 31 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 49 2.80 53 2.80 44 0.828 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.76 35 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 32 2.78 26 2.78 28 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 40 2.76 32 2.76 46 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.409 0.236- 66 2.73 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80 51 2.80 62 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.75 58 2.76 50 2.77 33 2.77 53 2.79 34 2.79 55 2.79 49 2.80 52 0.662 0.160 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.237- 47 2.78 49 2.78 54 2.79 55 2.79 51 2.79 62 2.79 63 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.79 47 2.80 48 2.80 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.75 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.75 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.911 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81 45 2.81 62 0.412 0.662 0.235- 66 2.27 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.161 0.911 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.576 0.361 0.327- 71 1.16 66 1.97 66 0.455 0.552 0.304- 69 0.96 65 1.97 62 2.27 49 2.73 67 0.242 0.507 0.331- 70 0.97 68 1.56 68 0.103 0.649 0.331- 70 0.96 67 1.56 69 0.432 0.565 0.336- 66 0.96 70 0.153 0.561 0.316- 68 0.96 67 0.97 71 0.597 0.353 0.366- 65 1.16 72 0.339 0.464 0.388- 73 0.465 0.468 0.388- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660609160 0.663015010 0.000744890 0.410847540 0.913066960 0.000585380 0.410832410 0.663133970 0.000884310 0.160703670 0.913038270 0.001125280 0.910509100 0.412907520 0.000764500 0.910957400 0.162677560 0.001107350 0.660873340 0.412943030 0.000933490 0.160861960 0.162852550 0.000645090 0.910724990 0.913029350 0.001268470 0.910393400 0.663231870 0.000656900 0.660564740 0.913016690 0.000830060 0.160701470 0.663129680 0.000762340 0.660879830 0.162754560 0.000985280 0.411067060 0.412819080 0.000850000 0.410933310 0.162756870 0.000860320 0.160782200 0.412855410 0.000563980 0.744197030 0.745782690 0.079805500 0.744526710 0.495346160 0.079921690 0.494323620 0.746052030 0.079767570 0.994135310 0.495611160 0.079336350 0.494428360 0.995677570 0.079998470 0.244480630 0.245619820 0.079660850 0.244534570 0.995997720 0.079760040 0.994723360 0.245090680 0.079881780 0.494481970 0.495651190 0.079808400 0.244186540 0.745616180 0.079923580 0.244422790 0.495382780 0.079450110 0.994483780 0.745505150 0.079941430 0.744904380 0.245064710 0.080037170 0.744283460 0.995565710 0.080174730 0.494571220 0.245494280 0.079959500 0.994912830 0.994683730 0.080584060 0.328505500 0.327677590 0.157308900 0.077705420 0.577806060 0.156780330 0.077238830 0.327740110 0.157114300 0.827707920 0.577801220 0.157283900 0.578146230 0.078468510 0.157942660 0.577883420 0.828362290 0.157770390 0.327689320 0.078671620 0.157715890 0.827596550 0.829001120 0.157654120 0.578501710 0.577975010 0.157417440 0.579330270 0.327790850 0.157516630 0.327861900 0.578125750 0.157121300 0.828492160 0.327242530 0.157855530 0.327274270 0.829675780 0.157322230 0.077741420 0.078015840 0.157981410 0.078652280 0.826998570 0.158600220 0.828497810 0.077790590 0.158189890 0.413095390 0.408930510 0.235681780 0.411684240 0.160040690 0.236941810 0.160406330 0.408583550 0.234922980 0.661935850 0.160388780 0.237248010 0.161768330 0.659532990 0.236543870 0.910848290 0.911077190 0.237406270 0.909326170 0.661447050 0.235400490 0.661042730 0.911269570 0.237084340 0.161047310 0.160236510 0.236909410 0.910609420 0.410743230 0.236735760 0.911304280 0.160717400 0.237420870 0.662209050 0.410734700 0.237115580 0.411283970 0.911403820 0.236932270 0.411986790 0.662429080 0.235252370 0.161495380 0.911395890 0.237272520 0.661179430 0.661303370 0.236907290 0.576204080 0.360735370 0.326593490 0.455074060 0.552395280 0.304302070 0.242424030 0.507292120 0.331119590 0.103391440 0.649498900 0.330968590 0.431600350 0.564938320 0.336344470 0.153120580 0.560730110 0.316024010 0.596991190 0.353326400 0.365875060 0.338639980 0.464357250 0.387957780 0.464832340 0.468297950 0.387666720 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66060916 0.66301501 0.00074489 0.41084754 0.91306696 0.00058538 0.41083241 0.66313397 0.00088431 0.16070367 0.91303827 0.00112528 0.91050910 0.41290752 0.00076450 0.91095740 0.16267756 0.00110735 0.66087334 0.41294303 0.00093349 0.16086196 0.16285255 0.00064509 0.91072499 0.91302935 0.00126847 0.91039340 0.66323187 0.00065690 0.66056474 0.91301669 0.00083006 0.16070147 0.66312968 0.00076234 0.66087983 0.16275456 0.00098528 0.41106706 0.41281908 0.00085000 0.41093331 0.16275687 0.00086032 0.16078220 0.41285541 0.00056398 0.74419703 0.74578269 0.07980550 0.74452671 0.49534616 0.07992169 0.49432362 0.74605203 0.07976757 0.99413531 0.49561116 0.07933635 0.49442836 0.99567757 0.07999847 0.24448063 0.24561982 0.07966085 0.24453457 0.99599772 0.07976004 0.99472336 0.24509068 0.07988178 0.49448197 0.49565119 0.07980840 0.24418654 0.74561618 0.07992358 0.24442279 0.49538278 0.07945011 0.99448378 0.74550515 0.07994143 0.74490438 0.24506471 0.08003717 0.74428346 0.99556571 0.08017473 0.49457122 0.24549428 0.07995950 0.99491283 0.99468373 0.08058406 0.32850550 0.32767759 0.15730890 0.07770542 0.57780606 0.15678033 0.07723883 0.32774011 0.15711430 0.82770792 0.57780122 0.15728390 0.57814623 0.07846851 0.15794266 0.57788342 0.82836229 0.15777039 0.32768932 0.07867162 0.15771589 0.82759655 0.82900112 0.15765412 0.57850171 0.57797501 0.15741744 0.57933027 0.32779085 0.15751663 0.32786190 0.57812575 0.15712130 0.82849216 0.32724253 0.15785553 0.32727427 0.82967578 0.15732223 0.07774142 0.07801584 0.15798141 0.07865228 0.82699857 0.15860022 0.82849781 0.07779059 0.15818989 0.41309539 0.40893051 0.23568178 0.41168424 0.16004069 0.23694181 0.16040633 0.40858355 0.23492298 0.66193585 0.16038878 0.23724801 0.16176833 0.65953299 0.23654387 0.91084829 0.91107719 0.23740627 0.90932617 0.66144705 0.23540049 0.66104273 0.91126957 0.23708434 0.16104731 0.16023651 0.23690941 0.91060942 0.41074323 0.23673576 0.91130428 0.16071740 0.23742087 0.66220905 0.41073470 0.23711558 0.41128397 0.91140382 0.23693227 0.41198679 0.66242908 0.23525237 0.16149538 0.91139589 0.23727252 0.66117943 0.66130337 0.23690729 0.57620408 0.36073537 0.32659349 0.45507406 0.55239528 0.30430207 0.24242403 0.50729212 0.33111959 0.10339144 0.64949890 0.33096859 0.43160035 0.56493832 0.33634447 0.15312058 0.56073011 0.31602401 0.59699119 0.35332640 0.36587506 0.33863998 0.46435725 0.38795778 0.46483234 0.46829795 0.38766672 position of ions in cartesian coordinates (Angst): 10.99949682 6.36596265 0.02164085 9.61656524 8.76684552 0.01700670 8.23090671 6.36710485 0.02569134 6.84308642 8.76657005 0.03269210 12.38365405 3.96454652 0.02221057 11.00148728 1.56195449 0.03217119 9.61616448 3.96488747 0.02712014 2.68622508 1.56363466 0.01874142 15.15844746 8.76648440 0.03685211 13.77003157 6.36804484 0.01908453 12.38487590 8.76636285 0.02411525 5.45770651 6.36706366 0.02214782 8.22932941 1.56269381 0.02862476 6.84590042 3.96369736 0.02469455 5.45821044 1.56271599 0.02499437 4.07121890 3.96404619 0.01638498 12.38504549 7.16065953 2.31854229 11.00041848 4.75608411 2.32191789 9.61621735 7.16324561 2.31744034 13.76927279 4.75862852 2.30491236 11.00116504 9.56003428 2.32414854 4.07211296 2.35832761 2.31433986 8.23239261 9.56310821 2.31722157 12.38704493 2.35324705 2.32075841 8.22988867 4.75901287 2.31862655 6.84055674 7.15906078 2.32197280 5.45601992 4.75643572 2.30821736 15.15841083 7.15799472 2.32249139 9.61718322 2.35299770 2.32527287 13.77066316 9.55896025 2.32926932 6.84414610 2.35712223 2.32301637 16.54447642 9.55049189 2.34116134 5.45857125 3.14620826 4.57020303 4.06455056 5.54782583 4.55484680 2.67314968 3.14680855 4.56454943 12.37972556 5.54777936 4.56947672 6.84483494 0.75341824 4.58861529 10.99891912 7.95355056 4.58361043 4.06917045 0.75536841 4.58202707 13.77100465 7.95968430 4.58023250 9.61776492 5.54944801 4.57335638 8.24006795 3.14729573 4.57623809 6.83978233 5.55089535 4.56475280 10.99946103 3.14203101 4.58608395 8.22772210 7.96616208 4.57059030 1.29438809 0.74907192 4.58974107 5.45643427 7.94045675 4.60771899 9.61669956 0.74690917 4.59579792 6.84683222 3.92636112 6.84712426 5.45147892 1.53663649 6.88373117 4.04337083 3.92302977 6.82507929 8.22792282 1.53997869 6.89262702 5.44959661 6.33252991 6.87217005 15.14899278 8.74774067 6.89722485 13.74830524 6.35090783 6.83895211 12.38049026 8.74958781 6.88787201 2.67377815 1.53851666 6.88278987 12.37276866 3.94376601 6.87774492 10.99446706 1.54313394 6.89764902 9.61873160 3.94368411 6.88877961 9.61218437 8.75087682 6.88345401 8.23979768 6.36033682 6.83464886 6.84275958 8.75080068 6.89333909 10.99633095 6.34952828 6.88272828 8.38803446 3.46361373 9.48832875 8.10753513 5.30384331 8.84070922 5.49987869 4.87078368 9.61982287 4.74675447 6.23618723 9.61543595 7.91681618 5.42427576 9.77161824 4.80601115 5.38387048 9.18125985 8.57742780 3.39247624 10.62955312 6.32860793 4.45854297 11.27110940 7.74953493 4.49637974 11.26265341 -------------------------------------------------------------------------------------------------------- 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 4607 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4229870E+04 (-0.2539130E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.053694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963861 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404443.90477889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19509226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00132999 eigenvalues EBANDS = 2471.14447146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.87022844 eV energy without entropy = 4229.87155843 energy(sigma->0) = 4229.87067177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4333109E+04 (-0.3927303E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.053694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963861 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404443.90477889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19509226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00212905 eigenvalues EBANDS = -1861.96800991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.23879390 eV energy without entropy = -103.24092295 energy(sigma->0) = -103.23950358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3227013E+03 (-0.3020433E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.053694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963861 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404443.90477889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19509226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00640178 eigenvalues EBANDS = -2184.67354432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.94005558 eV energy without entropy = -425.94645736 energy(sigma->0) = -425.94218951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8397637E+01 (-0.8301862E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.053694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963861 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404443.90477889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19509226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00868294 eigenvalues EBANDS = -2193.07346231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.33769241 eV energy without entropy = -434.34637535 energy(sigma->0) = -434.34058672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.2927640E+00 (-0.2917922E+00) number of electron 674.0000010 magnetization 69.7855928 augmentation part 188.6701066 magnetization 54.5933545 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.053694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10077E+02 rms(broyden)= 0.10077E+02 rms(prec ) = 0.10145E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963861 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404443.90477889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19509226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00876000 eigenvalues EBANDS = -2193.36630339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.63045643 eV energy without entropy = -434.63921642 energy(sigma->0) = -434.63337643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9718 total energy-change (2. order) : 0.5745670E+02 (-0.1153171E+02) number of electron 674.0000011 magnetization 66.5321563 augmentation part 198.6670159 magnetization 48.0885861 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.228772 electrons x Angstroem Tr[quadrupol] -14336.439886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001531 eV added-field ion interaction 1.936862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68966E+01 rms(broyden)= 0.68964E+01 rms(prec ) = 0.71328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 1.0613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58765776 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403702.83538714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.53046179 PAW double counting = 52175.95038652 -50467.29793206 entropy T*S EENTRO = 0.00006771 eigenvalues EBANDS = -2797.03422105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.17375519 eV energy without entropy = -377.17382290 energy(sigma->0) = -377.17377776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.1795187E+03 (-0.2119866E+02) number of electron 674.0000010 magnetization 64.0754192 augmentation part 192.1535435 magnetization 49.6178678 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -3.043557 electrons x Angstroem Tr[quadrupol] -14356.465957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.271001 eV added-field ion interaction -53.010333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10114E+02 rms(broyden)= 0.10114E+02 rms(prec ) = 0.12155E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 1.3767 0.3109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.37099284 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404485.61405623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.24449891 PAW double counting = 57346.82546261 -55683.03698843 entropy T*S EENTRO = -0.01177133 eigenvalues EBANDS = -2080.39584719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -556.69249753 eV energy without entropy = -556.68072620 energy(sigma->0) = -556.68857375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.5213188E+02 (-0.1027353E+02) number of electron 674.0000011 magnetization 62.6356753 augmentation part 198.6409298 magnetization 48.0088485 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.156790 electrons x Angstroem Tr[quadrupol] -14355.118581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.291541 eV added-field ion interaction 102.076104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85831E+01 rms(broyden)= 0.85818E+01 rms(prec ) = 0.10719E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7435 1.6004 0.4328 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.43689013 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404065.49309470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91005059 PAW double counting = 60236.59235710 -58604.85232212 entropy T*S EENTRO = 0.00650531 eigenvalues EBANDS = -2574.08621515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -504.56061755 eV energy without entropy = -504.56712286 energy(sigma->0) = -504.56278599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10145 total energy-change (2. order) : 0.1003555E+03 (-0.4390999E+01) number of electron 674.0000010 magnetization 60.3247692 augmentation part 201.2318065 magnetization 48.7025854 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.397050 electrons x Angstroem Tr[quadrupol] -14342.269900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057100 eV added-field ion interaction -53.510760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47337E+01 rms(broyden)= 0.47320E+01 rms(prec ) = 0.65329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7880 1.9272 0.7335 0.3545 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.08446715 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403833.03621357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.09936495 PAW double counting = 61408.42515638 -59789.26565978 entropy T*S EENTRO = -0.04018915 eigenvalues EBANDS = -2539.39728403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.20514675 eV energy without entropy = -404.16495761 energy(sigma->0) = -404.19175037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.2615178E+02 (-0.5757246E+01) number of electron 674.0000011 magnetization 58.2174908 augmentation part 199.3550767 magnetization 43.8006411 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.565122 electrons x Angstroem Tr[quadrupol] -14359.303993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071665 eV added-field ion interaction 69.287900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60017E+01 rms(broyden)= 0.60015E+01 rms(prec ) = 0.77160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7413 2.1528 0.8108 0.3446 0.2785 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.86856260 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404148.64023710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.80057256 PAW double counting = 62113.29311362 -60496.40960257 entropy T*S EENTRO = -0.01993418 eigenvalues EBANDS = -2369.17461424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.35692803 eV energy without entropy = -430.33699386 energy(sigma->0) = -430.35028331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9634 total energy-change (2. order) : 0.4657217E+02 (-0.1168443E+01) number of electron 674.0000011 magnetization 57.5950116 augmentation part 200.4903093 magnetization 42.9570501 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.124320 electrons x Angstroem Tr[quadrupol] -14355.587407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction 2.536238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35683E+01 rms(broyden)= 0.35682E+01 rms(prec ) = 0.41214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 1.9189 0.7634 0.7634 0.2752 0.2752 0.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18811340 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404158.94675856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.90191441 PAW double counting = 62774.87555683 -61163.71959173 entropy T*S EENTRO = 0.00447412 eigenvalues EBANDS = -2243.01368131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78476156 eV energy without entropy = -383.78923567 energy(sigma->0) = -383.78625293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.7150516E+01 (-0.7834815E+00) number of electron 674.0000011 magnetization 56.5783901 augmentation part 201.0623892 magnetization 40.6132211 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.336003 electrons x Angstroem Tr[quadrupol] -14351.399902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003303 eV added-field ion interaction -0.162822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28144E+01 rms(broyden)= 0.28143E+01 rms(prec ) = 0.36380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6482 1.9040 0.7565 0.7565 0.4508 0.2742 0.2742 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48620196 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404056.33701393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.92468997 PAW double counting = 62227.34371424 -60608.18300554 entropy T*S EENTRO = -0.00312141 eigenvalues EBANDS = -2345.79092232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.63424575 eV energy without entropy = -376.63112434 energy(sigma->0) = -376.63320528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) : 0.9776067E+00 (-0.4425815E+00) number of electron 674.0000011 magnetization 55.2097651 augmentation part 201.0063281 magnetization 39.0432831 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.174909 electrons x Angstroem Tr[quadrupol] -14349.275188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction 0.958970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18954E+01 rms(broyden)= 0.18954E+01 rms(prec ) = 0.22395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6388 1.9998 0.7748 0.7748 0.6920 0.2727 0.2727 0.1216 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61040197 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404018.19655933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.44429448 PAW double counting = 62150.21447695 -60528.48424084 entropy T*S EENTRO = -0.00882327 eigenvalues EBANDS = -2384.16140026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.65663901 eV energy without entropy = -375.64781574 energy(sigma->0) = -375.65369792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.1122947E+01 (-0.2231006E+00) number of electron 674.0000011 magnetization 53.7011244 augmentation part 200.8709834 magnetization 37.4518874 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.169128 electrons x Angstroem Tr[quadrupol] -14349.058653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000837 eV added-field ion interaction 0.081957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12723E+01 rms(broyden)= 0.12721E+01 rms(prec ) = 0.14108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6110 2.0230 0.8226 0.8226 0.5083 0.4192 0.2874 0.2874 0.1216 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73344746 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404019.68676213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.96695552 PAW double counting = 62338.55937057 -60717.98076444 entropy T*S EENTRO = -0.01364084 eigenvalues EBANDS = -2379.28340367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.77958623 eV energy without entropy = -376.76594539 energy(sigma->0) = -376.77503929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.3979722E+01 (-0.9376908E-01) number of electron 674.0000011 magnetization 50.9139613 augmentation part 200.8380223 magnetization 34.4019598 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.204456 electrons x Angstroem Tr[quadrupol] -14349.449734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001223 eV added-field ion interaction -0.510946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11438E+01 rms(broyden)= 0.11438E+01 rms(prec ) = 0.13419E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 2.0800 0.9766 0.9766 0.6861 0.6861 0.6401 0.2734 0.2734 0.1216 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14015833 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404034.09736252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.13112754 PAW double counting = 62405.78922638 -60785.73825251 entropy T*S EENTRO = -0.00307369 eigenvalues EBANDS = -2364.90634287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75930806 eV energy without entropy = -380.75623436 energy(sigma->0) = -380.75828349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.4846780E+01 (-0.2031935E+00) number of electron 674.0000011 magnetization 48.0332065 augmentation part 200.5869668 magnetization 32.4716183 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.055115 electrons x Angstroem Tr[quadrupol] -14350.474018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -0.137736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11039E+01 rms(broyden)= 0.11039E+01 rms(prec ) = 0.11887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.1775 1.0672 1.0672 0.9091 0.6882 0.6882 0.2753 0.2753 0.1216 0.1987 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51450196 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404072.84000847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.16527000 PAW double counting = 62477.79834872 -60858.16853092 entropy T*S EENTRO = 0.00385953 eigenvalues EBANDS = -2328.00474026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60608815 eV energy without entropy = -385.60994768 energy(sigma->0) = -385.60737466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10742 total energy-change (2. order) :-0.3700039E+01 (-0.1210288E+00) number of electron 674.0000011 magnetization 46.0435159 augmentation part 200.4121604 magnetization 30.9264497 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.000207 electrons x Angstroem Tr[quadrupol] -14351.111697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79076E+00 rms(broyden)= 0.79073E+00 rms(prec ) = 0.84392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 2.1004 1.5025 0.9145 0.9145 0.6387 0.6387 0.4879 0.2735 0.2735 0.1216 0.1969 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65222687 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404098.46545462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.62884182 PAW double counting = 62490.10249831 -60870.42918081 entropy T*S EENTRO = -0.00155669 eigenvalues EBANDS = -2303.71871373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.30612757 eV energy without entropy = -389.30457088 energy(sigma->0) = -389.30560867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.2533573E+01 (-0.6086225E-01) number of electron 674.0000011 magnetization 43.4005701 augmentation part 200.3785370 magnetization 28.7518927 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.022728 electrons x Angstroem Tr[quadrupol] -14351.049313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.011014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67855E+00 rms(broyden)= 0.67855E+00 rms(prec ) = 0.73887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 2.0874 2.0874 0.8248 0.8248 0.6910 0.6910 0.6696 0.3966 0.2731 0.2731 0.1216 0.1974 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66332555 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404097.34701199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.14822395 PAW double counting = 62385.40792132 -60764.60358101 entropy T*S EENTRO = -0.00081109 eigenvalues EBANDS = -2307.03297907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.83970105 eV energy without entropy = -391.83888996 energy(sigma->0) = -391.83943069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11381 total energy-change (2. order) :-0.3711103E+01 (-0.9877363E-01) number of electron 674.0000011 magnetization 41.3266334 augmentation part 200.3325423 magnetization 27.6542028 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.025133 electrons x Angstroem Tr[quadrupol] -14350.960570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.162154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60422E+00 rms(broyden)= 0.60421E+00 rms(prec ) = 0.64774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7222 2.1793 2.1793 0.8695 0.8695 0.7531 0.7531 0.5836 0.5836 0.1216 0.2738 0.2738 0.1972 0.2474 0.2261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81446283 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404095.00051300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.77268480 PAW double counting = 62256.88128882 -60634.55456259 entropy T*S EENTRO = -0.01406409 eigenvalues EBANDS = -2312.37531192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.55080387 eV energy without entropy = -395.53673977 energy(sigma->0) = -395.54611584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.2477035E+01 (-0.5574768E-01) number of electron 674.0000011 magnetization 40.4053446 augmentation part 200.3126854 magnetization 27.7731860 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.021836 electrons x Angstroem Tr[quadrupol] -14351.025492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.640925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58120E+00 rms(broyden)= 0.58119E+00 rms(prec ) = 0.60052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 2.1534 2.1534 0.9236 0.9236 0.7765 0.7765 0.5885 0.5885 0.2751 0.2751 0.1216 0.2479 0.2479 0.1969 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01138861 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404096.00660760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.10897724 PAW double counting = 62209.55027526 -60586.55544882 entropy T*S EENTRO = -0.02153946 eigenvalues EBANDS = -2312.04009510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.02783858 eV energy without entropy = -398.00629912 energy(sigma->0) = -398.02065876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10510 total energy-change (2. order) :-0.4645087E+00 (-0.1200468E-01) number of electron 674.0000011 magnetization 37.6464732 augmentation part 200.3058519 magnetization 25.4667820 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.022993 electrons x Angstroem Tr[quadrupol] -14351.128738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.017879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55966E+00 rms(broyden)= 0.55966E+00 rms(prec ) = 0.57723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7468 2.2603 2.2603 1.2274 1.2274 0.7494 0.7494 0.6150 0.5746 0.5746 0.3901 0.2737 0.2737 0.1216 0.2424 0.1973 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63443247 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404097.08462892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.87500938 PAW double counting = 62206.22401800 -60583.15635283 entropy T*S EENTRO = -0.02294357 eigenvalues EBANDS = -2310.88709314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.49234731 eV energy without entropy = -398.46940375 energy(sigma->0) = -398.48469946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12019 total energy-change (2. order) :-0.2146054E+01 (-0.5749183E-01) number of electron 674.0000011 magnetization 31.1504109 augmentation part 200.2824241 magnetization 20.0891219 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.033990 electrons x Angstroem Tr[quadrupol] -14351.370366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.808970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54936E+00 rms(broyden)= 0.54936E+00 rms(prec ) = 0.57494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8360 3.3855 2.4422 1.4273 1.4273 0.7439 0.7439 0.7917 0.5997 0.5997 0.4619 0.1216 0.2739 0.2739 0.2737 0.2424 0.1972 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84332368 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404100.23617965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.38407092 PAW double counting = 62172.68870007 -60549.31379513 entropy T*S EENTRO = -0.01765699 eigenvalues EBANDS = -2307.91207557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63840137 eV energy without entropy = -400.62074438 energy(sigma->0) = -400.63251571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14060 total energy-change (2. order) :-0.4315142E+01 (-0.2247785E+00) number of electron 674.0000011 magnetization 25.0279876 augmentation part 200.1728145 magnetization 16.0353163 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.056846 electrons x Angstroem Tr[quadrupol] -14351.739993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -2.855774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59001E+00 rms(broyden)= 0.59000E+00 rms(prec ) = 0.65179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9698 6.1275 2.2781 1.5095 1.5095 0.7685 0.7685 0.8724 0.6026 0.6026 0.5231 0.1216 0.2739 0.2739 0.3283 0.2617 0.2323 0.1973 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79645889 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404103.06534887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.43311205 PAW double counting = 62044.07556661 -60419.44175679 entropy T*S EENTRO = -0.00710650 eigenvalues EBANDS = -2306.66967984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.95354316 eV energy without entropy = -404.94643666 energy(sigma->0) = -404.95117433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13807 total energy-change (2. order) :-0.2965364E+01 (-0.1599699E+00) number of electron 674.0000011 magnetization 21.5505998 augmentation part 200.0128234 magnetization 14.9476660 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.068613 electrons x Angstroem Tr[quadrupol] -14352.139250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -2.832758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63016E+00 rms(broyden)= 0.63015E+00 rms(prec ) = 0.69459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 7.5063 2.2891 1.5858 1.5858 0.7786 0.7786 0.8425 0.5944 0.5944 0.5173 0.3874 0.2739 0.2739 0.1216 0.2959 0.2427 0.2097 0.1965 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81943098 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404103.60926291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.30156547 PAW double counting = 61934.08807899 -60308.45815731 entropy T*S EENTRO = -0.02419179 eigenvalues EBANDS = -2307.96158185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.91890713 eV energy without entropy = -407.89471534 energy(sigma->0) = -407.91084320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12075 total energy-change (2. order) :-0.1129805E+01 (-0.4515210E-01) number of electron 674.0000011 magnetization 18.9175322 augmentation part 199.9535203 magnetization 13.8949873 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.077770 electrons x Angstroem Tr[quadrupol] -14352.401829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -2.746761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57749E+00 rms(broyden)= 0.57748E+00 rms(prec ) = 0.61873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 8.0829 2.3115 1.6311 1.6311 0.7854 0.7854 0.8101 0.5949 0.5949 0.4453 0.3667 0.3667 0.2740 0.2740 0.1216 0.2471 0.2313 0.1987 0.1987 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90538966 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404098.18709409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29519332 PAW double counting = 61889.77175247 -60263.96862876 entropy T*S EENTRO = -0.02955586 eigenvalues EBANDS = -2313.76098062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.04871260 eV energy without entropy = -409.01915674 energy(sigma->0) = -409.03886065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.8470003E+00 (-0.1814460E-01) number of electron 674.0000011 magnetization 16.8811303 augmentation part 199.9462737 magnetization 13.1190029 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.097474 electrons x Angstroem Tr[quadrupol] -14352.363858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction -2.570200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57325E+00 rms(broyden)= 0.57324E+00 rms(prec ) = 0.61324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 8.4081 2.3187 1.6664 1.6664 0.7894 0.7894 0.8075 0.6114 0.6114 0.4997 0.3404 0.3404 0.1216 0.2739 0.2739 0.3149 0.2739 0.2397 0.1971 0.2067 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08184965 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404089.00245822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45621607 PAW double counting = 61856.80046619 -60231.01004280 entropy T*S EENTRO = -0.02800583 eigenvalues EBANDS = -2323.11894926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89571291 eV energy without entropy = -409.86770708 energy(sigma->0) = -409.88637764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.5446700E+00 (-0.7579186E-02) number of electron 674.0000011 magnetization 12.0040305 augmentation part 199.9525761 magnetization 9.1326405 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.116145 electrons x Angstroem Tr[quadrupol] -14352.290300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -2.715998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57442E+00 rms(broyden)= 0.57442E+00 rms(prec ) = 0.61763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 9.6828 2.2856 1.7962 1.7962 0.8497 0.7937 0.7937 0.7240 0.7240 0.6210 0.6210 0.5369 0.3944 0.2739 0.2739 0.1216 0.3108 0.2497 0.2343 0.1974 0.2048 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93593423 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404081.50737735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87125445 PAW double counting = 61840.14477306 -60214.49518718 entropy T*S EENTRO = -0.02135992 eigenvalues EBANDS = -2330.29363148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44038289 eV energy without entropy = -410.41902297 energy(sigma->0) = -410.43326291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12335 total energy-change (2. order) :-0.5897330E+00 (-0.2380194E-01) number of electron 674.0000011 magnetization 6.9002843 augmentation part 199.9836564 magnetization 5.3850958 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.131168 electrons x Angstroem Tr[quadrupol] -14352.259145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction -2.675933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49289E+00 rms(broyden)= 0.49288E+00 rms(prec ) = 0.52164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 11.8644 2.1343 2.0893 2.0893 0.9167 0.9167 0.8992 0.7872 0.7872 0.6260 0.6260 0.4993 0.4993 0.2739 0.2739 0.1216 0.3372 0.2836 0.2469 0.2341 0.1974 0.2052 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97589041 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404066.39219373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12139237 PAW double counting = 61833.30505554 -60208.31927757 entropy T*S EENTRO = 0.00813045 eigenvalues EBANDS = -2344.65432466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03011590 eV energy without entropy = -411.03824635 energy(sigma->0) = -411.03282605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11997 total energy-change (2. order) :-0.5520698E+00 (-0.1614439E-01) number of electron 674.0000011 magnetization 5.3983526 augmentation part 200.0633247 magnetization 4.6092418 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.131402 electrons x Angstroem Tr[quadrupol] -14352.216802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction -1.896607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42146E+00 rms(broyden)= 0.42145E+00 rms(prec ) = 0.45003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 13.6368 2.3290 2.3290 1.9749 0.8934 0.8548 0.8548 0.7995 0.7995 0.6733 0.6733 0.5553 0.5553 0.3861 0.2739 0.2739 0.1216 0.3092 0.2480 0.2380 0.2057 0.1973 0.1895 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75521498 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404045.18569594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25048219 PAW double counting = 61865.76960677 -60242.10799209 entropy T*S EENTRO = 0.00478901 eigenvalues EBANDS = -2364.99380188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58218568 eV energy without entropy = -411.58697469 energy(sigma->0) = -411.58378201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.6280608E+00 (-0.6209434E-02) number of electron 674.0000011 magnetization 4.8674701 augmentation part 200.1119316 magnetization 4.3483716 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.121375 electrons x Angstroem Tr[quadrupol] -14351.794665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000431 eV added-field ion interaction -2.476148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30442E+00 rms(broyden)= 0.30442E+00 rms(prec ) = 0.32574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 15.8505 2.3800 2.3800 1.9533 0.8862 0.8862 0.9509 0.9509 0.7531 0.7531 0.6825 0.5710 0.5710 0.5226 0.3545 0.2739 0.2739 0.1216 0.2983 0.2506 0.2340 0.1974 0.2050 0.1737 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17574810 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404028.00170402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33859231 PAW double counting = 61926.34474592 -60303.96461026 entropy T*S EENTRO = 0.00263583 eigenvalues EBANDS = -2380.03086569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21024651 eV energy without entropy = -412.21288233 energy(sigma->0) = -412.21112511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.8895094E+00 (-0.5121743E-02) number of electron 674.0000011 magnetization 3.3063808 augmentation part 200.1539003 magnetization 2.8000181 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.107943 electrons x Angstroem Tr[quadrupol] -14351.399846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -2.524186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26537E+00 rms(broyden)= 0.26537E+00 rms(prec ) = 0.28542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 19.5615 2.3507 2.3507 1.9623 1.1882 1.1882 1.0160 1.0160 0.7549 0.7549 0.5975 0.5975 0.6115 0.6115 0.3852 0.2739 0.2739 0.1216 0.3150 0.2782 0.2487 0.2346 0.1974 0.2051 0.1739 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12779997 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -404011.45073534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29152684 PAW double counting = 61937.69583856 -60315.78467621 entropy T*S EENTRO = 0.00227658 eigenvalues EBANDS = -2395.90699765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09975596 eV energy without entropy = -413.10203254 energy(sigma->0) = -413.10051482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11218 total energy-change (2. order) :-0.9514406E+00 (-0.8233632E-02) number of electron 674.0000011 magnetization 3.5836289 augmentation part 200.2301221 magnetization 3.2584990 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.077521 electrons x Angstroem Tr[quadrupol] -14350.691822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction -1.350200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19181E+00 rms(broyden)= 0.19181E+00 rms(prec ) = 0.21729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 21.0595 2.4135 2.4135 1.8272 1.4978 1.4978 0.9950 0.9950 0.7635 0.7635 0.6092 0.6092 0.5826 0.5826 0.5831 0.3618 0.2739 0.2739 0.1216 0.3068 0.2561 0.2483 0.2343 0.1974 0.2051 0.1738 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30195089 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403978.72547465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06938329 PAW double counting = 61937.92950928 -60316.51073030 entropy T*S EENTRO = 0.00142258 eigenvalues EBANDS = -2429.04246898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05119660 eV energy without entropy = -414.05261918 energy(sigma->0) = -414.05167080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10466 total energy-change (2. order) :-0.5769260E+00 (-0.3438119E-02) number of electron 674.0000011 magnetization 3.7604253 augmentation part 200.2305155 magnetization 3.3178930 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.061342 electrons x Angstroem Tr[quadrupol] -14350.180465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -0.519341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15822E+00 rms(broyden)= 0.15822E+00 rms(prec ) = 0.17847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 21.5151 2.5284 2.5284 1.6788 1.6788 1.5575 0.9497 0.9497 0.7753 0.7753 0.6209 0.6209 0.6136 0.5979 0.5979 0.3961 0.2739 0.2739 0.3448 0.1216 0.2964 0.2573 0.2383 0.2383 0.1974 0.2051 0.1738 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13287627 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403963.32932196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43983307 PAW double counting = 61963.65214786 -60342.43914916 entropy T*S EENTRO = 0.00195269 eigenvalues EBANDS = -2445.01167262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62812257 eV energy without entropy = -414.63007525 energy(sigma->0) = -414.62877346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.1906593E+00 (-0.1366901E-02) number of electron 674.0000011 magnetization 3.0520985 augmentation part 200.2306387 magnetization 2.5662830 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.023918 electrons x Angstroem Tr[quadrupol] -14349.753848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.058837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15545E+00 rms(broyden)= 0.15545E+00 rms(prec ) = 0.17614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 22.3303 2.5871 2.5871 1.7543 1.7543 1.4222 0.9131 0.9131 0.7977 0.7977 0.7534 0.7534 0.5775 0.5775 0.5814 0.5814 0.3685 0.2739 0.2739 0.1216 0.3036 0.2863 0.2483 0.2444 0.2345 0.1974 0.2051 0.1738 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59347352 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403952.95362081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23998777 PAW double counting = 61981.42809397 -60360.32078973 entropy T*S EENTRO = 0.00280838 eigenvalues EBANDS = -2454.73394620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81878182 eV energy without entropy = -414.82159020 energy(sigma->0) = -414.81971795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10439 total energy-change (2. order) :-0.5871098E-01 (-0.7904807E-03) number of electron 674.0000011 magnetization 2.1737650 augmentation part 200.2461180 magnetization 1.8066271 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.002271 electrons x Angstroem Tr[quadrupol] -14349.304471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.134444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13439E+00 rms(broyden)= 0.13439E+00 rms(prec ) = 0.15127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 22.9079 2.6390 2.6390 1.7615 1.7615 1.3913 0.9395 0.9395 0.8939 0.8939 0.7716 0.7716 0.5810 0.5810 0.5824 0.5824 0.3754 0.1216 0.2739 0.2739 0.3234 0.3192 0.2567 0.2567 0.2341 0.2341 0.1974 0.2051 0.1738 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78677066 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403938.49327536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12803358 PAW double counting = 61985.11046253 -60364.10457130 entropy T*S EENTRO = 0.00047867 eigenvalues EBANDS = -2470.23060287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87749280 eV energy without entropy = -414.87797147 energy(sigma->0) = -414.87765236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.7535638E-01 (-0.7776503E-03) number of electron 674.0000011 magnetization 1.4175142 augmentation part 200.2634802 magnetization 1.2109019 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.020689 electrons x Angstroem Tr[quadrupol] -14348.828454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.347999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11018E+00 rms(broyden)= 0.11018E+00 rms(prec ) = 0.12133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 23.2440 2.7229 2.7229 1.7095 1.7095 1.4618 0.9655 0.9655 0.9733 0.9733 0.7619 0.7619 0.5866 0.5866 0.5673 0.5317 0.5317 0.3719 0.2739 0.2739 0.1216 0.3164 0.2817 0.2539 0.2379 0.2379 0.1974 0.2051 0.1675 0.1738 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00031313 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403922.65717108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99747708 PAW double counting = 61984.77819556 -60363.81331732 entropy T*S EENTRO = -0.00091794 eigenvalues EBANDS = -2487.18263991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95284918 eV energy without entropy = -414.95193124 energy(sigma->0) = -414.95254320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) :-0.9261643E-01 (-0.5382291E-03) number of electron 674.0000011 magnetization 1.2441096 augmentation part 200.2734687 magnetization 1.1775009 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.029998 electrons x Angstroem Tr[quadrupol] -14348.411139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.954522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85214E-01 rms(broyden)= 0.85213E-01 rms(prec ) = 0.92044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 23.3215 2.8039 2.8039 1.6995 1.6995 1.4775 0.9834 0.9834 1.0197 1.0197 0.7595 0.7595 0.6002 0.6002 0.6179 0.5507 0.5507 0.4370 0.3597 0.2739 0.2739 0.1216 0.3063 0.2847 0.2504 0.2413 0.2350 0.1974 0.2051 0.1675 0.1738 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60682257 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403909.56462425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86718075 PAW double counting = 61983.80602418 -60362.81886472 entropy T*S EENTRO = -0.00164289 eigenvalues EBANDS = -2500.86557252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04546561 eV energy without entropy = -415.04382271 energy(sigma->0) = -415.04491798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) :-0.9568071E-01 (-0.2150684E-03) number of electron 674.0000011 magnetization 0.8896247 augmentation part 200.2698531 magnetization 0.8473299 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.037848 electrons x Angstroem Tr[quadrupol] -14348.154833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 2.465974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75171E-01 rms(broyden)= 0.75170E-01 rms(prec ) = 0.81593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 23.6882 2.9934 2.9934 1.8667 1.8667 1.4160 1.3320 0.9887 0.9887 0.9676 0.7750 0.7750 0.7883 0.7883 0.5950 0.5950 0.5992 0.5992 0.3771 0.2739 0.2739 0.1216 0.3411 0.3084 0.2757 0.2515 0.2375 0.2375 0.1974 0.2051 0.1738 0.1675 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11825950 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403902.54980681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77641321 PAW double counting = 61985.03869019 -60363.95001677 entropy T*S EENTRO = -0.00128380 eigenvalues EBANDS = -2508.49861313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14114632 eV energy without entropy = -415.13986252 energy(sigma->0) = -415.14071839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12334 total energy-change (2. order) :-0.8029694E-01 (-0.8488634E-03) number of electron 674.0000011 magnetization 0.3866489 augmentation part 200.2651902 magnetization 0.3785637 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.053747 electrons x Angstroem Tr[quadrupol] -14347.369413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 3.181185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55617E-01 rms(broyden)= 0.55614E-01 rms(prec ) = 0.58252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 24.1041 3.7799 2.3082 2.0840 2.0840 1.8497 1.2350 0.9875 0.9875 0.9379 0.9379 0.7730 0.7730 0.8912 0.5946 0.5946 0.5907 0.5907 0.4636 0.3725 0.2739 0.2739 0.1216 0.3316 0.3072 0.2749 0.2513 0.2375 0.2375 0.1974 0.2051 0.1738 0.1675 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83342791 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403881.51139095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70710289 PAW double counting = 61987.31406611 -60366.01466199 entropy T*S EENTRO = -0.00092441 eigenvalues EBANDS = -2530.47427410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22144326 eV energy without entropy = -415.22051885 energy(sigma->0) = -415.22113513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11742 total energy-change (2. order) :-0.9918513E-01 (-0.5529329E-03) number of electron 674.0000011 magnetization 0.1802641 augmentation part 200.2697380 magnetization 0.2407608 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.063025 electrons x Angstroem Tr[quadrupol] -14346.849262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction 3.354230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46147E-01 rms(broyden)= 0.46145E-01 rms(prec ) = 0.47817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 24.1800 3.9438 2.2219 2.2219 2.1591 2.1591 1.1610 1.1610 0.9873 0.9873 0.9352 0.9352 0.7711 0.7711 0.5964 0.5964 0.6080 0.6080 0.5619 0.1216 0.2739 0.2739 0.3810 0.3638 0.3145 0.3054 0.2738 0.2512 0.2375 0.2375 0.1974 0.2051 0.1738 0.1675 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00644085 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403866.22153501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59361280 PAW double counting = 61982.23291207 -60360.78746601 entropy T*S EENTRO = -0.00044215 eigenvalues EBANDS = -2546.06936224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32062840 eV energy without entropy = -415.32018625 energy(sigma->0) = -415.32048101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.7314236E-01 (-0.4113670E-03) number of electron 674.0000011 magnetization 0.1299001 augmentation part 200.2678375 magnetization 0.2023311 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.062754 electrons x Angstroem Tr[quadrupol] -14346.569868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 3.152589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50535E-01 rms(broyden)= 0.50534E-01 rms(prec ) = 0.53882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 24.1235 4.3113 2.2484 2.2484 2.1642 2.1642 1.2981 1.2981 0.9862 0.9862 0.9700 0.7712 0.7712 0.8016 0.5961 0.5961 0.6335 0.6335 0.6324 0.4435 0.3739 0.2739 0.2739 0.1216 0.3293 0.3071 0.2747 0.2512 0.2375 0.2375 0.1974 0.2051 0.2166 0.1738 0.1675 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80480128 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403858.57790764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52159892 PAW double counting = 61978.26186131 -60356.69713310 entropy T*S EENTRO = 0.00011089 eigenvalues EBANDS = -2553.63231371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39377076 eV energy without entropy = -415.39388165 energy(sigma->0) = -415.39380772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.4612763E-01 (-0.3385252E-03) number of electron 674.0000011 magnetization 0.1256251 augmentation part 200.2640612 magnetization 0.1853348 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.055963 electrons x Angstroem Tr[quadrupol] -14346.355754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction 2.644471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39977E-01 rms(broyden)= 0.39976E-01 rms(prec ) = 0.42299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 24.0635 5.7691 2.4536 2.3676 2.3676 1.7917 1.7917 0.9888 0.9888 1.0888 1.0888 0.7721 0.7721 0.8029 0.8029 0.5933 0.5933 0.5985 0.5985 0.6006 0.1216 0.3826 0.2739 0.2739 0.3555 0.3150 0.3049 0.2738 0.2513 0.2375 0.2375 0.1974 0.2051 0.1738 0.1675 0.1689 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29670662 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403853.49327842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47964373 PAW double counting = 61977.85440060 -60356.23065161 entropy T*S EENTRO = -0.00009119 eigenvalues EBANDS = -2558.27183940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43989839 eV energy without entropy = -415.43980720 energy(sigma->0) = -415.43986799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12312 total energy-change (2. order) :-0.8084545E-01 (-0.6525758E-03) number of electron 674.0000011 magnetization 0.0649073 augmentation part 200.2587257 magnetization 0.0987950 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.039115 electrons x Angstroem Tr[quadrupol] -14346.094189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 1.614927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42147E-01 rms(broyden)= 0.42146E-01 rms(prec ) = 0.49594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 24.1371 6.8855 2.5831 2.5831 2.5273 1.8095 1.8095 0.9893 0.9893 1.1060 1.1060 0.7721 0.7721 0.8298 0.8298 0.5940 0.5940 0.6183 0.6183 0.6265 0.4141 0.3676 0.2739 0.2739 0.1216 0.3304 0.3082 0.2913 0.2735 0.2512 0.2375 0.2375 0.1974 0.2051 0.1738 0.1690 0.1675 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26720987 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403847.71873925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40014741 PAW double counting = 61981.45923947 -60359.84238371 entropy T*S EENTRO = -0.00009539 eigenvalues EBANDS = -2563.01133353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52074384 eV energy without entropy = -415.52064845 energy(sigma->0) = -415.52071205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11907 total energy-change (2. order) :-0.8244537E-01 (-0.4676093E-03) number of electron 674.0000011 magnetization 0.0376932 augmentation part 200.2587924 magnetization 0.0673544 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.023156 electrons x Angstroem Tr[quadrupol] -14345.992141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.886925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32783E-01 rms(broyden)= 0.32782E-01 rms(prec ) = 0.40470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 24.1156 7.9161 2.7691 2.6436 2.6436 1.8763 1.8763 1.1976 1.1976 0.9866 0.9866 0.7717 0.7717 0.8353 0.8353 0.7409 0.5953 0.5953 0.5970 0.5970 0.5757 0.3842 0.2739 0.2739 0.1216 0.3625 0.3260 0.3068 0.2756 0.2629 0.2514 0.2375 0.2375 0.1974 0.2051 0.1738 0.1688 0.1676 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53923686 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403845.18438166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30275829 PAW double counting = 61984.30228581 -60362.76482966 entropy T*S EENTRO = -0.00010882 eigenvalues EBANDS = -2564.72336132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60318921 eV energy without entropy = -415.60308040 energy(sigma->0) = -415.60315294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11653 total energy-change (2. order) :-0.6266228E-01 (-0.3163028E-03) number of electron 674.0000011 magnetization 0.0707041 augmentation part 200.2600925 magnetization 0.0963625 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.011402 electrons x Angstroem Tr[quadrupol] -14346.023168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.436740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19865E-01 rms(broyden)= 0.19864E-01 rms(prec ) = 0.21368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 23.9409 8.6184 2.8810 2.5270 2.5270 1.9391 1.9391 1.3241 1.3241 0.9867 0.9867 0.8857 0.8857 0.7715 0.7715 0.6978 0.5944 0.5944 0.6226 0.6226 0.5998 0.4224 0.3642 0.3642 0.2739 0.2739 0.1216 0.3166 0.3058 0.2739 0.2558 0.2511 0.2375 0.2375 0.1974 0.2051 0.1738 0.1689 0.1676 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08906333 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403845.84003211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22787970 PAW double counting = 61983.85290041 -60362.38335516 entropy T*S EENTRO = -0.00020591 eigenvalues EBANDS = -2563.53731305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66585150 eV energy without entropy = -415.66564559 energy(sigma->0) = -415.66578286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.4743165E-01 (-0.1773421E-03) number of electron 674.0000011 magnetization 0.0053728 augmentation part 200.2586162 magnetization 0.0170440 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.000795 electrons x Angstroem Tr[quadrupol] -14346.025091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.028086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13583E-01 rms(broyden)= 0.13583E-01 rms(prec ) = 0.15238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 23.9135 9.4829 2.7711 2.7711 1.9265 1.9265 1.9366 1.9366 1.4994 0.9874 0.9874 0.9621 0.9621 0.7715 0.7715 0.7092 0.7092 0.5943 0.5943 0.6155 0.5987 0.5987 0.1216 0.3901 0.3749 0.2739 0.2739 0.3314 0.3114 0.3021 0.2742 0.1974 0.2051 0.2375 0.2375 0.2508 0.2495 0.1738 0.1688 0.1676 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62424086 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403846.15106000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18436374 PAW double counting = 61980.89931741 -60359.43277321 entropy T*S EENTRO = -0.00032908 eigenvalues EBANDS = -2562.76225416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71328315 eV energy without entropy = -415.71295408 energy(sigma->0) = -415.71317346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11428 total energy-change (2. order) :-0.5036163E-01 (-0.1395909E-03) number of electron 674.0000011 magnetization -0.1176831 augmentation part 200.2576873 magnetization -0.0991439 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.010000 electrons x Angstroem Tr[quadrupol] -14345.980336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.353175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16100E-01 rms(broyden)= 0.16099E-01 rms(prec ) = 0.22389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5620 24.1879 10.5719 3.2444 3.2444 2.0818 2.0818 1.7772 1.7772 1.2457 0.9874 0.9874 1.0261 1.0261 0.7715 0.7715 0.7976 0.7976 0.5944 0.5944 0.6416 0.6199 0.6199 0.4852 0.1216 0.2739 0.2739 0.3844 0.3653 0.3268 0.3067 0.2920 0.2737 0.1974 0.2051 0.2513 0.2375 0.2375 0.2462 0.1738 0.1688 0.1676 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29914923 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403845.16327051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13906482 PAW double counting = 61976.66134224 -60355.16751285 entropy T*S EENTRO = -0.00044459 eigenvalues EBANDS = -2563.45718443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76364479 eV energy without entropy = -415.76320020 energy(sigma->0) = -415.76349659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.3618897E-01 (-0.8994648E-04) number of electron 674.0000011 magnetization -0.1223767 augmentation part 200.2586929 magnetization -0.0852333 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.017715 electrons x Angstroem Tr[quadrupol] -14346.008783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.572815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94901E-02 rms(broyden)= 0.94897E-02 rms(prec ) = 0.11144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5690 24.2373 11.3835 3.3223 3.3223 2.1746 2.1746 1.7290 1.7290 1.1913 1.1913 0.9879 0.9879 0.9565 0.9565 0.7717 0.7717 0.8342 0.5945 0.5945 0.6973 0.6330 0.6330 0.5804 0.1216 0.3940 0.2739 0.2739 0.3673 0.3505 0.3177 0.3089 0.2816 0.2738 0.1974 0.2051 0.2512 0.2375 0.2375 0.2456 0.1738 0.1688 0.1676 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07950258 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403845.57406378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09867043 PAW double counting = 61973.48371292 -60351.98366161 entropy T*S EENTRO = -0.00039971 eigenvalues EBANDS = -2562.82880588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79983375 eV energy without entropy = -415.79943404 energy(sigma->0) = -415.79970052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.1338645E-01 (-0.2317543E-04) number of electron 674.0000011 magnetization -0.0652213 augmentation part 200.2580527 magnetization -0.0307630 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.021734 electrons x Angstroem Tr[quadrupol] -14346.039931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.702764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78502E-02 rms(broyden)= 0.78498E-02 rms(prec ) = 0.82100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 24.1280 11.6562 3.2736 3.2736 2.2670 2.2670 1.7507 1.7507 0.9877 0.9877 1.1842 1.1842 1.2060 0.7717 0.7717 0.8972 0.8972 0.5945 0.5945 0.6418 0.6418 0.6222 0.6222 0.1216 0.2739 0.2739 0.3888 0.3618 0.3618 0.3466 0.3201 0.3038 0.2787 0.2726 0.1974 0.2051 0.2513 0.2375 0.2375 0.2456 0.1738 0.1688 0.1676 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94954884 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403846.56679174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08908563 PAW double counting = 61972.92463854 -60351.41073011 entropy T*S EENTRO = -0.00032772 eigenvalues EBANDS = -2561.72385494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81322020 eV energy without entropy = -415.81289248 energy(sigma->0) = -415.81311096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9006 total energy-change (2. order) :-0.5388619E-02 (-0.7777665E-05) number of electron 674.0000011 magnetization -0.0127753 augmentation part 200.2567434 magnetization 0.0082916 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.024393 electrons x Angstroem Tr[quadrupol] -14346.052586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.715989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49347E-02 rms(broyden)= 0.49345E-02 rms(prec ) = 0.51009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 24.1267 11.8344 2.7099 2.7099 1.9433 1.9433 1.7533 1.4892 0.9803 0.9803 1.0289 1.0289 0.8307 0.8307 0.6674 0.6674 0.6034 0.6034 0.5803 0.5803 0.4186 0.3841 0.3674 0.1485 0.3265 0.1737 0.1667 0.1677 0.1687 0.1943 0.3067 0.3020 0.2056 0.2744 0.2706 0.2544 0.2455 0.2455 0.2388 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93632120 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403847.20885823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09200202 PAW double counting = 61973.57773640 -60352.04650609 entropy T*S EENTRO = -0.00033056 eigenvalues EBANDS = -2561.09418485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81860882 eV energy without entropy = -415.81827826 energy(sigma->0) = -415.81849864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8757 total energy-change (2. order) :-0.3807384E-02 (-0.6765223E-05) number of electron 674.0000011 magnetization -0.0231595 augmentation part 200.2566647 magnetization -0.0143542 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.027296 electrons x Angstroem Tr[quadrupol] -14346.066990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.719755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41540E-02 rms(broyden)= 0.41537E-02 rms(prec ) = 0.51973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5646 24.1553 11.9753 2.7616 2.7616 1.9588 1.9588 1.7514 1.7514 0.9842 0.9842 1.0329 1.0329 0.9203 0.9203 0.6739 0.6739 0.5921 0.5921 0.5936 0.5936 0.4351 0.3865 0.3865 0.3564 0.3222 0.1550 0.1737 0.1661 0.1677 0.1687 0.1930 0.3091 0.2060 0.2945 0.2745 0.2661 0.2432 0.2432 0.2390 0.2430 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93254986 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403847.78879091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09250658 PAW double counting = 61974.19017888 -60352.65867032 entropy T*S EENTRO = -0.00034643 eigenvalues EBANDS = -2560.51505515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82241621 eV energy without entropy = -415.82206978 energy(sigma->0) = -415.82230073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8209 total energy-change (2. order) :-0.2033439E-02 (-0.4556880E-05) number of electron 674.0000011 magnetization -0.0279785 augmentation part 200.2572931 magnetization -0.0182981 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.029247 electrons x Angstroem Tr[quadrupol] -14346.087237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.596668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27503E-02 rms(broyden)= 0.27500E-02 rms(prec ) = 0.29462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5599 24.1674 12.0651 2.8340 2.8340 1.9659 1.9659 1.8980 1.8980 0.9948 0.9948 1.0991 1.0991 1.0023 1.0023 0.6794 0.6794 0.6950 0.5447 0.5447 0.5863 0.5863 0.4127 0.3881 0.3663 0.1446 0.3289 0.1737 0.1667 0.1677 0.1687 0.1944 0.3107 0.3080 0.2056 0.2801 0.2741 0.2557 0.2557 0.2394 0.2394 0.2456 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05563421 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403848.21296299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09070146 PAW double counting = 61974.53168997 -60353.00388631 entropy T*S EENTRO = -0.00034373 eigenvalues EBANDS = -2560.21049354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82444965 eV energy without entropy = -415.82410592 energy(sigma->0) = -415.82433507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7199 total energy-change (2. order) :-0.6919009E-03 (-0.1732590E-05) number of electron 674.0000011 magnetization -0.0174703 augmentation part 200.2577508 magnetization -0.0074205 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.031377 electrons x Angstroem Tr[quadrupol] -14346.031102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.857169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22914E-02 rms(broyden)= 0.22912E-02 rms(prec ) = 0.23986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 24.1523 12.1193 2.9325 2.9325 1.9495 1.9495 1.9796 1.9796 1.2053 1.2053 0.9991 0.9991 0.9986 0.9986 0.7229 0.6850 0.6850 0.5458 0.5458 0.5823 0.5823 0.4600 0.4123 0.3808 0.3690 0.1511 0.3255 0.1737 0.1664 0.1677 0.1687 0.1930 0.3076 0.3050 0.2057 0.2763 0.2735 0.2473 0.2473 0.2385 0.2434 0.2495 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.79512929 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403848.51533258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09014869 PAW double counting = 61974.55668520 -60353.03222903 entropy T*S EENTRO = -0.00035439 eigenvalues EBANDS = -2558.64440002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82514155 eV energy without entropy = -415.82478716 energy(sigma->0) = -415.82502342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.3430408E-03 (-0.9804739E-06) number of electron 674.0000011 magnetization -0.0034100 augmentation part 200.2576435 magnetization 0.0039530 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.033753 electrons x Angstroem Tr[quadrupol] -14346.005629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -2.601992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17520E-02 rms(broyden)= 0.17517E-02 rms(prec ) = 0.21469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5510 24.1228 12.2337 3.3602 2.9225 2.2692 1.9255 1.9255 1.9031 1.3417 1.3417 0.9976 0.9976 1.0091 1.0091 0.8650 0.6881 0.6881 0.5458 0.5458 0.6276 0.6116 0.6116 0.4149 0.3887 0.3697 0.3468 0.1605 0.1647 0.1737 0.1677 0.1687 0.1905 0.3248 0.2059 0.3077 0.2990 0.2750 0.2715 0.2458 0.2458 0.2533 0.2383 0.2455 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.05030212 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403848.86722687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09110676 PAW double counting = 61974.58310780 -60353.06011160 entropy T*S EENTRO = -0.00036503 eigenvalues EBANDS = -2557.54750906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82548459 eV energy without entropy = -415.82511956 energy(sigma->0) = -415.82536291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6902 total energy-change (2. order) :-0.4389355E-03 (-0.1094890E-05) number of electron 674.0000011 magnetization -0.0018594 augmentation part 200.2572832 magnetization 0.0017711 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.035075 electrons x Angstroem Tr[quadrupol] -14345.995599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -3.017884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87434E-03 rms(broyden)= 0.87374E-03 rms(prec ) = 0.91744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 20.0050 12.1084 3.4411 2.2749 2.2749 2.1183 1.4353 1.4353 0.8852 0.8852 1.0706 1.0706 0.7887 0.7887 0.8078 0.6077 0.6077 0.5876 0.4917 0.4725 0.0957 0.4109 0.3898 0.3710 0.3441 0.1732 0.1687 0.1672 0.1676 0.2047 0.3240 0.3129 0.2971 0.2757 0.2710 0.2313 0.2563 0.2387 0.2473 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.63440697 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.23430199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09244195 PAW double counting = 61974.66849713 -60353.14557602 entropy T*S EENTRO = -0.00036991 eigenvalues EBANDS = -2556.76623295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82592352 eV energy without entropy = -415.82555362 energy(sigma->0) = -415.82580022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5695 total energy-change (2. order) :-0.2098368E-03 (-0.3950349E-06) number of electron 674.0000011 magnetization -0.0080711 augmentation part 200.2571739 magnetization -0.0052143 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.035458 electrons x Angstroem Tr[quadrupol] -14345.992412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -3.156607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83862E-03 rms(broyden)= 0.83803E-03 rms(prec ) = 0.10228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 19.8745 12.1097 3.6059 2.3848 2.0884 2.0884 1.7623 1.5386 1.1210 1.1210 0.8857 0.8857 0.8014 0.8014 0.7381 0.6272 0.6272 0.5762 0.5762 0.0883 0.4717 0.3985 0.3897 0.3897 0.3712 0.1732 0.1687 0.1672 0.1676 0.2047 0.3253 0.3172 0.3054 0.2924 0.2308 0.2741 0.2694 0.2554 0.2388 0.2468 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49568335 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.41477278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09307538 PAW double counting = 61974.71336146 -60353.19049117 entropy T*S EENTRO = -0.00036687 eigenvalues EBANDS = -2556.44783402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82613336 eV energy without entropy = -415.82576649 energy(sigma->0) = -415.82601107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4140 total energy-change (2. order) :-0.2245712E-03 (-0.1348288E-06) number of electron 674.0000011 magnetization -0.0086044 augmentation part 200.2572269 magnetization -0.0044700 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.035784 electrons x Angstroem Tr[quadrupol] -14345.985129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -3.292404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73620E-03 rms(broyden)= 0.73555E-03 rms(prec ) = 0.75772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 19.9378 12.0979 3.9858 2.3254 2.1202 2.1202 1.9875 1.5281 1.1687 1.1687 0.9107 0.9107 0.8576 0.8576 0.6986 0.6986 0.6046 0.6046 0.5475 0.5475 0.0896 0.4154 0.4154 0.4041 0.3712 0.3712 0.1732 0.1672 0.1676 0.1687 0.2047 0.3258 0.3154 0.3054 0.2927 0.2300 0.2749 0.2698 0.2559 0.2388 0.2468 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35988549 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.44811960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09264865 PAW double counting = 61974.59727595 -60353.07505721 entropy T*S EENTRO = -0.00036867 eigenvalues EBANDS = -2556.27783382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82635793 eV energy without entropy = -415.82598926 energy(sigma->0) = -415.82623504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4477 total energy-change (2. order) :-0.2813232E-03 (-0.1505565E-06) number of electron 674.0000011 magnetization -0.0027943 augmentation part 200.2572372 magnetization 0.0010046 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.035970 electrons x Angstroem Tr[quadrupol] -14345.983317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -3.309520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69924E-03 rms(broyden)= 0.69856E-03 rms(prec ) = 0.71868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 19.8125 12.1224 4.3558 2.2222 2.2222 2.2305 2.2305 1.5248 1.1965 1.1965 0.9550 0.9550 0.8221 0.8221 0.7519 0.7519 0.6333 0.6333 0.6103 0.6103 0.5085 0.0893 0.4030 0.4030 0.3902 0.3720 0.1731 0.1687 0.1676 0.1672 0.2047 0.3375 0.3246 0.3144 0.2988 0.2874 0.2291 0.2743 0.2691 0.2555 0.2388 0.2465 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34276943 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.54426317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09262012 PAW double counting = 61974.55588847 -60353.03426494 entropy T*S EENTRO = -0.00036939 eigenvalues EBANDS = -2556.16423105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82663925 eV energy without entropy = -415.82626986 energy(sigma->0) = -415.82651612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5003 total energy-change (2. order) :-0.2942951E-03 (-0.2084824E-06) number of electron 674.0000011 magnetization -0.0007203 augmentation part 200.2571444 magnetization 0.0012247 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.035895 electrons x Angstroem Tr[quadrupol] -14346.002475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -2.874212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49240E-03 rms(broyden)= 0.49144E-03 rms(prec ) = 0.58568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 19.8291 12.1231 4.8380 2.5987 2.3449 2.3449 1.8878 1.6423 1.2201 1.2201 0.9236 0.9236 1.0833 0.8249 0.8249 0.6904 0.6864 0.6120 0.6120 0.5571 0.5571 0.0902 0.4228 0.4082 0.4082 0.3722 0.3722 0.1730 0.1687 0.1676 0.1672 0.2047 0.3298 0.3143 0.3212 0.2269 0.2954 0.2794 0.2683 0.2739 0.2539 0.2391 0.2465 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77807703 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.68382769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09293706 PAW double counting = 61974.56644363 -60353.04515839 entropy T*S EENTRO = -0.00036949 eigenvalues EBANDS = -2556.46024698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82693355 eV energy without entropy = -415.82656406 energy(sigma->0) = -415.82681039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3654 total energy-change (2. order) :-0.2013264E-03 (-0.6975400E-07) number of electron 674.0000011 magnetization -0.0030530 augmentation part 200.2571207 magnetization -0.0018247 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.035954 electrons x Angstroem Tr[quadrupol] -14346.010445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -2.664436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30267E-03 rms(broyden)= 0.30110E-03 rms(prec ) = 0.31161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 11.1191 11.1191 4.0850 2.5757 2.4533 1.7556 1.7556 1.1699 1.1699 1.1643 1.0180 0.8441 0.8441 0.6611 0.6611 0.7305 0.6046 0.6046 0.0640 0.5214 0.5214 0.4728 0.3790 0.3790 0.3819 0.1727 0.1688 0.1671 0.1677 0.2231 0.3282 0.3180 0.2939 0.2939 0.2391 0.2464 0.2434 0.2671 0.2671 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98785319 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.73695917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09294945 PAW double counting = 61974.55126173 -60353.02994201 entropy T*S EENTRO = -0.00037083 eigenvalues EBANDS = -2556.61713853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82713488 eV energy without entropy = -415.82676405 energy(sigma->0) = -415.82701127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3398 total energy-change (2. order) :-0.2187999E-03 (-0.5365381E-07) number of electron 674.0000011 magnetization -0.0028315 augmentation part 200.2571334 magnetization -0.0013179 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.035990 electrons x Angstroem Tr[quadrupol] -14346.012412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -2.559717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36481E-03 rms(broyden)= 0.36351E-03 rms(prec ) = 0.42636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 11.1383 11.1383 4.8200 3.1930 2.1933 1.8146 1.8146 1.2704 1.2704 1.1328 1.0058 1.0058 0.8878 0.6831 0.6831 0.7414 0.0588 0.6250 0.5618 0.5618 0.5125 0.5125 0.3905 0.3905 0.3720 0.1726 0.1688 0.1671 0.1677 0.3282 0.2217 0.3142 0.2944 0.2944 0.2883 0.2384 0.2463 0.2435 0.2614 0.2674 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09257213 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.73377235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09268992 PAW double counting = 61974.51937536 -60352.99774610 entropy T*S EENTRO = -0.00037259 eigenvalues EBANDS = -2556.72531134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82735368 eV energy without entropy = -415.82698109 energy(sigma->0) = -415.82722948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3670 total energy-change (2. order) :-0.2199891E-03 (-0.7116037E-07) number of electron 674.0000011 magnetization -0.0035288 augmentation part 200.2571062 magnetization -0.0022687 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.035210 electrons x Angstroem Tr[quadrupol] -14346.084506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -1.033466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59039E-03 rms(broyden)= 0.58956E-03 rms(prec ) = 0.80371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 11.1168 11.1168 5.3140 3.4001 2.1842 1.8160 1.8160 1.2847 1.2847 1.2573 1.0688 1.0688 0.8130 0.8130 0.6796 0.6796 0.0370 0.6298 0.5533 0.5533 0.5122 0.5122 0.4679 0.3909 0.3791 0.3791 0.1726 0.1688 0.1671 0.1677 0.2219 0.3237 0.3237 0.2951 0.2951 0.2362 0.2427 0.2458 0.2652 0.2667 0.2727 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61882455 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.76671574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09262806 PAW double counting = 61974.50898213 -60352.98717855 entropy T*S EENTRO = -0.00036802 eigenvalues EBANDS = -2558.21895738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82757366 eV energy without entropy = -415.82720564 energy(sigma->0) = -415.82745099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3430 total energy-change (2. order) :-0.1125993E-03 (-0.5968705E-07) number of electron 674.0000011 magnetization -0.0030569 augmentation part 200.2571003 magnetization -0.0017733 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.035158 electrons x Angstroem Tr[quadrupol] -14346.114916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -0.402559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37686E-03 rms(broyden)= 0.37560E-03 rms(prec ) = 0.47671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 11.1071 11.1071 5.9011 3.4231 2.1242 1.9000 1.9000 1.4403 1.2406 1.2406 1.1258 1.0643 0.8308 0.8308 0.6787 0.6787 0.0360 0.6242 0.6242 0.6263 0.5298 0.5151 0.5151 0.3883 0.3883 0.3793 0.1725 0.1687 0.1670 0.1677 0.3294 0.3294 0.2186 0.2194 0.3114 0.2944 0.2867 0.2413 0.2448 0.2513 0.2627 0.2672 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24973150 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.75657907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09249618 PAW double counting = 61974.49932089 -60352.97738723 entropy T*S EENTRO = -0.00036927 eigenvalues EBANDS = -2558.86011056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82768626 eV energy without entropy = -415.82731699 energy(sigma->0) = -415.82756317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3005 total energy-change (2. order) :-0.5392569E-04 (-0.3185107E-07) number of electron 674.0000011 magnetization -0.0020460 augmentation part 200.2570839 magnetization -0.0009809 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.035347 electrons x Angstroem Tr[quadrupol] -14346.130531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -0.088333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19378E-03 rms(broyden)= 0.19131E-03 rms(prec ) = 0.19791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 11.3841 10.7891 7.2644 3.5013 2.1897 1.9329 1.9329 1.7022 1.1668 1.1668 1.2273 1.0525 0.8661 0.8661 0.6835 0.6835 0.7209 0.6318 0.6191 0.6191 0.0410 0.5123 0.5123 0.4715 0.4069 0.3768 0.3768 0.1829 0.1723 0.1685 0.1671 0.1676 0.2205 0.3271 0.3201 0.2987 0.2946 0.2872 0.2714 0.2671 0.2618 0.2401 0.2448 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56395752 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.76278835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09249497 PAW double counting = 61974.49543784 -60352.97336018 entropy T*S EENTRO = -0.00037070 eigenvalues EBANDS = -2559.16832257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82774019 eV energy without entropy = -415.82736949 energy(sigma->0) = -415.82761662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3461 total energy-change (2. order) :-0.6809559E-04 (-0.5933584E-07) number of electron 674.0000011 magnetization 0.0005266 augmentation part 200.2570649 magnetization 0.0012066 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.035760 electrons x Angstroem Tr[quadrupol] -14346.129962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -0.089366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38754E-03 rms(broyden)= 0.38631E-03 rms(prec ) = 0.57282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 11.5882 6.7833 3.4830 2.5569 2.3006 1.7262 1.7262 1.5184 1.3284 1.1902 1.1902 0.9858 0.8185 0.8185 0.5420 0.5420 0.6256 0.5726 0.5726 0.5101 0.5101 0.0462 0.4231 0.4019 0.3693 0.1672 0.1672 0.1681 0.1791 0.2262 0.3282 0.3205 0.3030 0.2915 0.2782 0.2410 0.2471 0.2489 0.2609 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56292360 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.77005051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09249932 PAW double counting = 61974.50270994 -60352.98058106 entropy T*S EENTRO = -0.00037245 eigenvalues EBANDS = -2559.16014840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82780829 eV energy without entropy = -415.82743583 energy(sigma->0) = -415.82768413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2772 total energy-change (2. order) :-0.1676890E-04 (-0.1885878E-07) number of electron 674.0000011 magnetization -0.0004722 augmentation part 200.2570349 magnetization -0.0004889 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.035905 electrons x Angstroem Tr[quadrupol] -14346.124821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -0.196857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23345E-03 rms(broyden)= 0.23143E-03 rms(prec ) = 0.35031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 11.7919 6.9232 3.7335 2.4443 2.4443 1.7579 1.7579 1.4927 1.4927 1.1274 1.1274 1.0463 0.8811 0.7969 0.7969 0.5500 0.5500 0.6420 0.0401 0.5718 0.5462 0.5028 0.5028 0.4049 0.4001 0.3674 0.1672 0.1672 0.1681 0.1791 0.2233 0.3282 0.3184 0.3009 0.2912 0.2405 0.2466 0.2490 0.2619 0.2763 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45543271 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.79930763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09266119 PAW double counting = 61974.53112331 -60353.00904690 entropy T*S EENTRO = -0.00037228 eigenvalues EBANDS = -2559.02352675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82782505 eV energy without entropy = -415.82745278 energy(sigma->0) = -415.82770096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2711 total energy-change (2. order) :-0.2344735E-04 (-0.2298721E-07) number of electron 674.0000011 magnetization -0.0006269 augmentation part 200.2570454 magnetization -0.0004301 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.035938 electrons x Angstroem Tr[quadrupol] -14346.118973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -0.304265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13009E-03 rms(broyden)= 0.12641E-03 rms(prec ) = 0.18094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 11.8986 7.0835 3.9013 2.5557 2.5557 2.0931 1.6264 1.6264 1.5205 1.1491 1.1491 1.1573 0.9627 0.8127 0.8127 0.5590 0.5590 0.0369 0.6454 0.5820 0.5820 0.4903 0.4903 0.4064 0.4002 0.3755 0.1790 0.1669 0.1674 0.1681 0.2169 0.3322 0.3209 0.3209 0.2943 0.2858 0.2404 0.2460 0.2485 0.2621 0.2752 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34802416 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.78887732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09258444 PAW double counting = 61974.53209785 -60353.01011292 entropy T*S EENTRO = -0.00037110 eigenvalues EBANDS = -2558.92640490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82784850 eV energy without entropy = -415.82747740 energy(sigma->0) = -415.82772480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3090 total energy-change (2. order) :-0.2359723E-04 (-0.4239313E-07) number of electron 674.0000011 magnetization -0.0006780 augmentation part 200.2570497 magnetization -0.0004719 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.035966 electrons x Angstroem Tr[quadrupol] -14346.113011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -0.411813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62752E-04 rms(broyden)= 0.54732E-04 rms(prec ) = 0.60147E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 11.9461 7.7373 3.8889 2.6614 2.6614 2.0958 1.6447 1.6447 1.5178 1.2223 1.2223 1.1647 0.9625 0.7835 0.7623 0.7623 0.5602 0.5602 0.0322 0.5964 0.5799 0.5799 0.4460 0.4460 0.4041 0.4041 0.3724 0.1786 0.1681 0.1668 0.1674 0.2157 0.3307 0.3210 0.3118 0.2924 0.2379 0.2753 0.2459 0.2490 0.2572 0.2637 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24047589 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.77465652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09250126 PAW double counting = 61974.53828111 -60353.01642798 entropy T*S EENTRO = -0.00037097 eigenvalues EBANDS = -2558.83288617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82787210 eV energy without entropy = -415.82750112 energy(sigma->0) = -415.82774844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2610 total energy-change (2. order) :-0.8798532E-05 (-0.1641486E-07) number of electron 674.0000011 magnetization -0.0006780 augmentation part 200.2570497 magnetization -0.0004719 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.035994 electrons x Angstroem Tr[quadrupol] -14346.107287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -0.519528 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13276151 Ewald energy TEWEN = 353960.97457798 -Hartree energ DENC = -403849.76937826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09246915 PAW double counting = 61974.53996519 -60353.01814019 entropy T*S EENTRO = -0.00037108 eigenvalues EBANDS = -2558.73039850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82788090 eV energy without entropy = -415.82750982 energy(sigma->0) = -415.82775721 -------------------------------------------------------------------------------------------------------- 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 -73.9016 2 -73.8909 3 -73.8981 4 -73.9098 5 -73.8997 6 -73.9040 7 -73.9011 8 -73.9015 9 -73.9157 10 -73.8924 11 -73.9023 12 -73.8915 13 -73.9093 14 -73.9047 15 -73.9066 16 -73.8948 17 -74.4160 18 -74.4287 19 -74.4051 20 -74.4155 21 -74.4136 22 -74.4229 23 -74.4110 24 -74.4301 25 -74.4141 26 -74.4125 27 -74.4218 28 -74.4155 29 -74.4279 30 -74.4239 31 -74.4255 32 -74.4209 33 -74.4292 34 -74.4135 35 -74.4400 36 -74.4190 37 -74.4164 38 -74.4062 39 -74.4178 40 -74.4216 41 -74.4123 42 -74.4132 43 -74.4203 44 -74.4105 45 -74.4055 46 -74.4177 47 -74.4482 48 -74.4089 49 -73.9051 50 -73.8991 51 -73.9407 52 -73.9150 53 -73.9968 54 -73.8703 55 -73.9191 56 -73.9084 57 -73.9110 58 -73.9035 59 -73.9021 60 -73.9085 61 -73.9090 62 -73.9409 63 -73.8753 64 -73.9052 65 -39.4889 66 -39.9514 67 -39.7957 68 -40.3589 69 -75.3620 70 -76.4205 71 -77.2642 72 -76.2043 73 -95.0046 E-fermi : -0.2523 XC(G=0): -5.1296 alpha+bet : -5.3846 Fermi energy: -0.2523051727 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8675 1.00000 2 -21.4853 1.00000 3 -20.9991 1.00000 4 -19.4511 1.00000 5 -12.0270 1.00000 6 -9.8486 1.00000 7 -9.5648 1.00000 8 -9.0417 1.00000 9 -8.4898 1.00000 10 -8.0115 1.00000 11 -8.0093 1.00000 12 -8.0074 1.00000 13 -8.0065 1.00000 14 -8.0043 1.00000 15 -7.9983 1.00000 16 -7.4890 1.00000 17 -7.3457 1.00000 18 -7.3142 1.00000 19 -7.0793 1.00000 20 -7.0784 1.00000 21 -7.0737 1.00000 22 -7.0454 1.00000 23 -6.9428 1.00000 24 -6.9354 1.00000 25 -6.9337 1.00000 26 -6.9281 1.00000 27 -6.9199 1.00000 28 -6.9168 1.00000 29 -6.9158 1.00000 30 -6.9134 1.00000 31 -6.9107 1.00000 32 -6.4737 1.00000 33 -6.4727 1.00000 34 -6.4713 1.00000 35 -6.2127 1.00000 36 -6.1779 1.00000 37 -6.1736 1.00000 38 -6.1729 1.00000 39 -6.1692 1.00000 40 -6.1686 1.00000 41 -6.1656 1.00000 42 -6.1637 1.00000 43 -6.1625 1.00000 44 -6.1603 1.00000 45 -6.1599 1.00000 46 -6.1561 1.00000 47 -6.1537 1.00000 48 -6.1494 1.00000 49 -6.1475 1.00000 50 -6.0777 1.00000 51 -6.0705 1.00000 52 -6.0665 1.00000 53 -6.0096 1.00000 54 -6.0069 1.00000 55 -6.0035 1.00000 56 -6.0005 1.00000 57 -5.9977 1.00000 58 -5.9936 1.00000 59 -5.8887 1.00000 60 -5.8691 1.00000 61 -5.8144 1.00000 62 -5.8102 1.00000 63 -5.8085 1.00000 64 -5.7977 1.00000 65 -5.7663 1.00000 66 -5.6900 1.00000 67 -5.6850 1.00000 68 -5.6821 1.00000 69 -5.6805 1.00000 70 -5.6750 1.00000 71 -5.6746 1.00000 72 -5.4714 1.00000 73 -5.3401 1.00000 74 -5.3356 1.00000 75 -5.3325 1.00000 76 -5.3300 1.00000 77 -5.3290 1.00000 78 -5.3151 1.00000 79 -5.2465 1.00000 80 -5.2389 1.00000 81 -5.2093 1.00000 82 -5.1840 1.00000 83 -5.1797 1.00000 84 -5.1718 1.00000 85 -5.1693 1.00000 86 -5.1686 1.00000 87 -5.1552 1.00000 88 -5.1357 1.00000 89 -5.1315 1.00000 90 -5.1292 1.00000 91 -5.1272 1.00000 92 -5.1262 1.00000 93 -5.1100 1.00000 94 -4.7425 1.00000 95 -4.7356 1.00000 96 -4.7328 1.00000 97 -4.7199 1.00000 98 -4.7171 1.00000 99 -4.7125 1.00000 100 -4.6814 1.00000 101 -4.6724 1.00000 102 -4.6673 1.00000 103 -4.6662 1.00000 104 -4.6631 1.00000 105 -4.6584 1.00000 106 -4.6580 1.00000 107 -4.6569 1.00000 108 -4.6559 1.00000 109 -4.6537 1.00000 110 -4.6497 1.00000 111 -4.6269 1.00000 112 -4.5578 1.00000 113 -4.5324 1.00000 114 -4.5293 1.00000 115 -4.5260 1.00000 116 -4.5234 1.00000 117 -4.5224 1.00000 118 -4.5028 1.00000 119 -4.2657 1.00000 120 -4.2455 1.00000 121 -4.2420 1.00000 122 -4.2375 1.00000 123 -4.2336 1.00000 124 -4.2298 1.00000 125 -4.2218 1.00000 126 -4.2182 1.00000 127 -4.2105 1.00000 128 -4.1596 1.00000 129 -4.1547 1.00000 130 -4.1404 1.00000 131 -4.1118 1.00000 132 -4.0932 1.00000 133 -4.0895 1.00000 134 -4.0776 1.00000 135 -4.0743 1.00000 136 -4.0722 1.00000 137 -4.0705 1.00000 138 -3.9480 1.00000 139 -3.9392 1.00000 140 -3.9369 1.00000 141 -3.9350 1.00000 142 -3.9304 1.00000 143 -3.9228 1.00000 144 -3.9173 1.00000 145 -3.9134 1.00000 146 -3.9119 1.00000 147 -3.8326 1.00000 148 -3.8021 1.00000 149 -3.7996 1.00000 150 -3.7181 1.00000 151 -3.7082 1.00000 152 -3.7010 1.00000 153 -3.7000 1.00000 154 -3.6941 1.00000 155 -3.6899 1.00000 156 -3.6120 1.00000 157 -3.6086 1.00000 158 -3.5959 1.00000 159 -3.5486 1.00000 160 -3.4531 1.00000 161 -3.4510 1.00000 162 -3.4483 1.00000 163 -3.4454 1.00000 164 -3.4405 1.00000 165 -3.4380 1.00000 166 -3.3736 1.00000 167 -3.3444 1.00000 168 -3.3437 1.00000 169 -3.3394 1.00000 170 -3.3339 1.00000 171 -3.3296 1.00000 172 -3.3226 1.00000 173 -3.3079 1.00000 174 -3.2916 1.00000 175 -3.2727 1.00000 176 -3.2672 1.00000 177 -3.2579 1.00000 178 -3.2548 1.00000 179 -3.2542 1.00000 180 -3.2510 1.00000 181 -3.2495 1.00000 182 -3.2465 1.00000 183 -3.2448 1.00000 184 -3.2412 1.00000 185 -3.2392 1.00000 186 -3.2354 1.00000 187 -3.2334 1.00000 188 -3.2286 1.00000 189 -3.2239 1.00000 190 -3.2180 1.00000 191 -3.2172 1.00000 192 -3.2145 1.00000 193 -3.2070 1.00000 194 -3.1305 1.00000 195 -3.1157 1.00000 196 -3.1105 1.00000 197 -3.1048 1.00000 198 -3.1009 1.00000 199 -3.0887 1.00000 200 -3.0765 1.00000 201 -3.0555 1.00000 202 -3.0466 1.00000 203 -3.0384 1.00000 204 -3.0345 1.00000 205 -3.0202 1.00000 206 -2.9907 1.00000 207 -2.9651 1.00000 208 -2.9534 1.00000 209 -2.9464 1.00000 210 -2.9429 1.00000 211 -2.9262 1.00000 212 -2.9168 1.00000 213 -2.9158 1.00000 214 -2.8969 1.00000 215 -2.7791 1.00000 216 -2.5474 1.00000 217 -2.5463 1.00000 218 -2.5397 1.00000 219 -2.5349 1.00000 220 -2.5312 1.00000 221 -2.5285 1.00000 222 -2.5198 1.00000 223 -2.4863 1.00000 224 -2.4829 1.00000 225 -2.4760 1.00000 226 -2.4751 1.00000 227 -2.4721 1.00000 228 -2.4641 1.00000 229 -2.4234 1.00000 230 -2.4154 1.00000 231 -2.4096 1.00000 232 -2.3654 1.00000 233 -2.3614 1.00000 234 -2.3243 1.00000 235 -2.2782 1.00000 236 -2.2745 1.00000 237 -2.2689 1.00000 238 -2.2667 1.00000 239 -2.2638 1.00000 240 -2.2595 1.00000 241 -2.2552 1.00000 242 -2.1862 1.00000 243 -2.1800 1.00000 244 -2.1718 1.00000 245 -2.1604 1.00000 246 -2.1410 1.00000 247 -2.0844 1.00000 248 -1.9516 1.00000 249 -1.9023 1.00000 250 -1.8903 1.00000 251 -1.8842 1.00000 252 -1.8782 1.00000 253 -1.8780 1.00000 254 -1.8741 1.00000 255 -1.8420 1.00000 256 -1.8157 1.00000 257 -1.8066 1.00000 258 -1.8036 1.00000 259 -1.7966 1.00000 260 -1.7942 1.00000 261 -1.7918 1.00000 262 -1.7855 1.00000 263 -1.7660 1.00000 264 -1.7640 1.00000 265 -1.7600 1.00000 266 -1.7575 1.00000 267 -1.7567 1.00000 268 -1.7467 1.00000 269 -1.5966 1.00000 270 -1.5912 1.00000 271 -1.5865 1.00000 272 -1.5802 1.00000 273 -1.5775 1.00000 274 -1.5726 1.00000 275 -1.5277 1.00000 276 -1.5198 1.00000 277 -1.5185 1.00000 278 -1.5119 1.00000 279 -1.5031 1.00000 280 -1.4837 1.00000 281 -1.4721 1.00000 282 -1.4647 1.00000 283 -1.4638 1.00000 284 -1.4562 1.00000 285 -1.4489 1.00000 286 -1.4400 1.00000 287 -1.4270 1.00000 288 -1.3329 1.00000 289 -1.3147 1.00000 290 -1.3139 1.00000 291 -1.3064 1.00000 292 -1.3034 1.00000 293 -1.2951 1.00000 294 -1.2889 1.00000 295 -1.1977 1.00000 296 -1.1930 1.00000 297 -1.1886 1.00000 298 -1.0261 1.00000 299 -1.0042 1.00000 300 -0.9881 1.00000 301 -0.7951 1.00000 302 -0.7871 1.00000 303 -0.7852 1.00000 304 -0.7836 1.00000 305 -0.7789 1.00000 306 -0.7786 1.00000 307 -0.7205 1.00000 308 -0.7160 1.00000 309 -0.6434 1.00000 310 -0.5980 1.00000 311 -0.5933 1.00000 312 -0.5876 1.00000 313 -0.5815 1.00000 314 -0.5698 1.00000 315 -0.5298 1.00000 316 -0.4722 1.00000 317 -0.4603 1.00000 318 -0.4337 1.00000 319 -0.3857 1.00053 320 -0.3830 1.00068 321 -0.3807 1.00085 322 -0.2819 0.91637 323 -0.2630 0.67668 324 -0.2244 0.09994 325 -0.2222 0.07928 326 -0.2178 0.04345 327 -0.2153 0.02710 328 -0.2121 0.00897 329 -0.2108 0.00286 330 -0.2069 -0.01287 331 -0.2040 -0.02116 332 -0.2006 -0.02827 333 -0.1966 -0.03325 334 -0.1934 -0.03511 335 -0.1844 -0.03316 336 -0.1501 -0.00691 337 -0.1487 -0.00628 338 -0.1440 -0.00450 339 -0.0183 -0.00000 340 0.0075 -0.00000 341 0.0144 -0.00000 342 0.0184 -0.00000 343 0.0275 -0.00000 344 0.0293 -0.00000 345 0.0309 -0.00000 346 0.0380 -0.00000 347 0.0450 -0.00000 348 0.0486 -0.00000 349 0.0519 -0.00000 350 0.0538 -0.00000 351 0.0593 -0.00000 352 0.0627 -0.00000 353 0.1412 -0.00000 354 0.3317 -0.00000 355 0.3350 -0.00000 356 0.3373 -0.00000 357 0.3612 -0.00000 358 0.3616 -0.00000 359 0.3636 -0.00000 360 0.4234 -0.00000 361 0.6840 -0.00000 362 0.7066 -0.00000 363 0.7403 -0.00000 364 1.8148 0.00000 365 1.8170 0.00000 366 1.8181 0.00000 367 1.8190 0.00000 368 1.8197 0.00000 369 1.8215 0.00000 370 1.9531 0.00000 371 2.0606 0.00000 372 2.1180 0.00000 373 2.1287 0.00000 374 2.1353 0.00000 375 2.1460 0.00000 376 2.1567 0.00000 377 2.1818 0.00000 378 2.2413 0.00000 379 2.3217 0.00000 380 2.3415 0.00000 381 2.3499 0.00000 382 2.3571 0.00000 383 2.3622 0.00000 384 2.4133 0.00000 385 2.4718 0.00000 386 2.4821 0.00000 387 2.5015 0.00000 388 2.5962 0.00000 389 2.8246 0.00000 390 2.8285 0.00000 391 2.8447 0.00000 392 3.4236 0.00000 393 3.4531 0.00000 394 3.4736 0.00000 395 3.4846 0.00000 396 3.5004 0.00000 397 3.5448 0.00000 398 4.1417 0.00000 399 4.4176 0.00000 400 4.4381 0.00000 401 4.4577 0.00000 402 4.5198 0.00000 403 4.5269 0.00000 404 4.8695 0.00000 405 5.1265 0.00000 406 5.2210 0.00000 407 5.2725 0.00000 408 5.3072 0.00000 409 5.3279 0.00000 410 5.3678 0.00000 411 5.3805 0.00000 412 5.5039 0.00000 413 5.5873 0.00000 414 5.7000 0.00000 415 5.7566 0.00000 416 5.7828 0.00000 417 5.8347 0.00000 418 5.8712 0.00000 419 5.8967 0.00000 420 5.9149 0.00000 421 6.0733 0.00000 422 6.1079 0.00000 423 6.2406 0.00000 424 6.3386 0.00000 425 6.3670 0.00000 426 6.3815 0.00000 427 6.3964 0.00000 428 6.4350 0.00000 429 6.5577 0.00000 430 6.6231 0.00000 431 6.7007 0.00000 432 6.7927 0.00000 433 6.8118 0.00000 434 6.8525 0.00000 435 6.8648 0.00000 436 6.9557 0.00000 437 7.0539 0.00000 438 7.1303 0.00000 439 7.1344 0.00000 440 7.1474 0.00000 441 7.1815 0.00000 442 7.2159 0.00000 443 7.3120 0.00000 444 7.3294 0.00000 445 7.3752 0.00000 446 7.3819 0.00000 447 7.4242 0.00000 448 7.4900 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.8674 1.00000 2 -21.4853 1.00000 3 -20.9990 1.00000 4 -19.4510 1.00000 5 -12.0270 1.00000 6 -9.6129 1.00000 7 -9.5569 1.00000 8 -9.0421 1.00000 9 -8.9224 1.00000 10 -8.3128 1.00000 11 -8.3114 1.00000 12 -8.2505 1.00000 13 -7.6213 1.00000 14 -7.4531 1.00000 15 -7.4218 1.00000 16 -7.4172 1.00000 17 -7.2934 1.00000 18 -7.1251 1.00000 19 -7.0955 1.00000 20 -7.0873 1.00000 21 -7.0816 1.00000 22 -7.0781 1.00000 23 -7.0370 1.00000 24 -6.9077 1.00000 25 -6.9036 1.00000 26 -6.8509 1.00000 27 -6.7497 1.00000 28 -6.7482 1.00000 29 -6.7133 1.00000 30 -6.6825 1.00000 31 -6.6799 1.00000 32 -6.5830 1.00000 33 -6.5788 1.00000 34 -6.5500 1.00000 35 -6.4679 1.00000 36 -6.4653 1.00000 37 -6.4601 1.00000 38 -6.3598 1.00000 39 -6.3488 1.00000 40 -6.3467 1.00000 41 -6.3230 1.00000 42 -6.3178 1.00000 43 -6.2151 1.00000 44 -6.2080 1.00000 45 -6.2021 1.00000 46 -6.1672 1.00000 47 -6.1155 1.00000 48 -6.1045 1.00000 49 -6.0370 1.00000 50 -6.0342 1.00000 51 -6.0187 1.00000 52 -6.0079 1.00000 53 -5.9914 1.00000 54 -5.9901 1.00000 55 -5.9798 1.00000 56 -5.9638 1.00000 57 -5.9602 1.00000 58 -5.9472 1.00000 59 -5.9431 1.00000 60 -5.9358 1.00000 61 -5.9302 1.00000 62 -5.9250 1.00000 63 -5.8668 1.00000 64 -5.8517 1.00000 65 -5.8175 1.00000 66 -5.7791 1.00000 67 -5.7729 1.00000 68 -5.7303 1.00000 69 -5.6916 1.00000 70 -5.6771 1.00000 71 -5.6100 1.00000 72 -5.6005 1.00000 73 -5.5902 1.00000 74 -5.5867 1.00000 75 -5.5192 1.00000 76 -5.5173 1.00000 77 -5.4596 1.00000 78 -5.3995 1.00000 79 -5.3814 1.00000 80 -5.2882 1.00000 81 -5.2773 1.00000 82 -5.2213 1.00000 83 -5.2178 1.00000 84 -5.1763 1.00000 85 -5.1609 1.00000 86 -5.1379 1.00000 87 -5.0713 1.00000 88 -5.0641 1.00000 89 -5.0480 1.00000 90 -5.0385 1.00000 91 -5.0060 1.00000 92 -4.9974 1.00000 93 -4.9824 1.00000 94 -4.9626 1.00000 95 -4.9342 1.00000 96 -4.8806 1.00000 97 -4.8743 1.00000 98 -4.8215 1.00000 99 -4.8130 1.00000 100 -4.7754 1.00000 101 -4.7680 1.00000 102 -4.7490 1.00000 103 -4.7427 1.00000 104 -4.7332 1.00000 105 -4.7013 1.00000 106 -4.6955 1.00000 107 -4.6286 1.00000 108 -4.6178 1.00000 109 -4.6057 1.00000 110 -4.5732 1.00000 111 -4.5577 1.00000 112 -4.5474 1.00000 113 -4.5323 1.00000 114 -4.4996 1.00000 115 -4.4932 1.00000 116 -4.4553 1.00000 117 -4.3632 1.00000 118 -4.3572 1.00000 119 -4.3426 1.00000 120 -4.3225 1.00000 121 -4.3113 1.00000 122 -4.2546 1.00000 123 -4.2488 1.00000 124 -4.1732 1.00000 125 -4.1651 1.00000 126 -4.1607 1.00000 127 -4.1481 1.00000 128 -4.1221 1.00000 129 -4.1153 1.00000 130 -4.0702 1.00000 131 -4.0596 1.00000 132 -4.0514 1.00000 133 -4.0489 1.00000 134 -4.0342 1.00000 135 -4.0111 1.00000 136 -3.9834 1.00000 137 -3.9781 1.00000 138 -3.9535 1.00000 139 -3.9501 1.00000 140 -3.9296 1.00000 141 -3.9253 1.00000 142 -3.8946 1.00000 143 -3.8742 1.00000 144 -3.8642 1.00000 145 -3.8195 1.00000 146 -3.7691 1.00000 147 -3.7675 1.00000 148 -3.7539 1.00000 149 -3.7489 1.00000 150 -3.7432 1.00000 151 -3.7318 1.00000 152 -3.7113 1.00000 153 -3.6897 1.00000 154 -3.6618 1.00000 155 -3.6518 1.00000 156 -3.6321 1.00000 157 -3.6215 1.00000 158 -3.6052 1.00000 159 -3.5900 1.00000 160 -3.5743 1.00000 161 -3.5450 1.00000 162 -3.5414 1.00000 163 -3.5376 1.00000 164 -3.5310 1.00000 165 -3.5235 1.00000 166 -3.5044 1.00000 167 -3.4876 1.00000 168 -3.4787 1.00000 169 -3.4616 1.00000 170 -3.4256 1.00000 171 -3.4210 1.00000 172 -3.4072 1.00000 173 -3.3945 1.00000 174 -3.3796 1.00000 175 -3.3743 1.00000 176 -3.3617 1.00000 177 -3.3569 1.00000 178 -3.3401 1.00000 179 -3.3360 1.00000 180 -3.3248 1.00000 181 -3.2863 1.00000 182 -3.2699 1.00000 183 -3.2571 1.00000 184 -3.2341 1.00000 185 -3.2268 1.00000 186 -3.2177 1.00000 187 -3.2096 1.00000 188 -3.2027 1.00000 189 -3.1845 1.00000 190 -3.1812 1.00000 191 -3.1752 1.00000 192 -3.1713 1.00000 193 -3.1549 1.00000 194 -3.1490 1.00000 195 -3.1419 1.00000 196 -3.1246 1.00000 197 -3.0848 1.00000 198 -3.0750 1.00000 199 -2.9956 1.00000 200 -2.9779 1.00000 201 -2.9549 1.00000 202 -2.9093 1.00000 203 -2.8920 1.00000 204 -2.8857 1.00000 205 -2.8726 1.00000 206 -2.8596 1.00000 207 -2.8339 1.00000 208 -2.7762 1.00000 209 -2.7656 1.00000 210 -2.7566 1.00000 211 -2.7507 1.00000 212 -2.7390 1.00000 213 -2.6508 1.00000 214 -2.6014 1.00000 215 -2.5896 1.00000 216 -2.5851 1.00000 217 -2.5755 1.00000 218 -2.5464 1.00000 219 -2.5192 1.00000 220 -2.4426 1.00000 221 -2.4265 1.00000 222 -2.4237 1.00000 223 -2.4184 1.00000 224 -2.4159 1.00000 225 -2.4094 1.00000 226 -2.4057 1.00000 227 -2.3904 1.00000 228 -2.3840 1.00000 229 -2.3787 1.00000 230 -2.3719 1.00000 231 -2.3470 1.00000 232 -2.3333 1.00000 233 -2.3111 1.00000 234 -2.3050 1.00000 235 -2.2846 1.00000 236 -2.2462 1.00000 237 -2.2172 1.00000 238 -2.2133 1.00000 239 -2.2026 1.00000 240 -2.1929 1.00000 241 -2.1627 1.00000 242 -2.1407 1.00000 243 -2.1319 1.00000 244 -2.0748 1.00000 245 -2.0324 1.00000 246 -2.0089 1.00000 247 -1.9946 1.00000 248 -1.9737 1.00000 249 -1.9677 1.00000 250 -1.9439 1.00000 251 -1.9357 1.00000 252 -1.9120 1.00000 253 -1.8520 1.00000 254 -1.8451 1.00000 255 -1.8253 1.00000 256 -1.8012 1.00000 257 -1.7529 1.00000 258 -1.7491 1.00000 259 -1.6629 1.00000 260 -1.6475 1.00000 261 -1.6425 1.00000 262 -1.6185 1.00000 263 -1.6165 1.00000 264 -1.6014 1.00000 265 -1.5999 1.00000 266 -1.5553 1.00000 267 -1.5454 1.00000 268 -1.4716 1.00000 269 -1.4610 1.00000 270 -1.4394 1.00000 271 -1.4339 1.00000 272 -1.4327 1.00000 273 -1.4179 1.00000 274 -1.3862 1.00000 275 -1.3771 1.00000 276 -1.3580 1.00000 277 -1.3531 1.00000 278 -1.3503 1.00000 279 -1.3456 1.00000 280 -1.3372 1.00000 281 -1.3174 1.00000 282 -1.3072 1.00000 283 -1.2984 1.00000 284 -1.2685 1.00000 285 -1.2519 1.00000 286 -1.2316 1.00000 287 -1.2198 1.00000 288 -1.1962 1.00000 289 -1.1865 1.00000 290 -1.1485 1.00000 291 -1.1435 1.00000 292 -1.1015 1.00000 293 -1.0860 1.00000 294 -1.0830 1.00000 295 -1.0799 1.00000 296 -1.0682 1.00000 297 -1.0471 1.00000 298 -0.9217 1.00000 299 -0.9169 1.00000 300 -0.8837 1.00000 301 -0.8713 1.00000 302 -0.8613 1.00000 303 -0.8544 1.00000 304 -0.8329 1.00000 305 -0.8083 1.00000 306 -0.7985 1.00000 307 -0.7527 1.00000 308 -0.7427 1.00000 309 -0.7256 1.00000 310 -0.6907 1.00000 311 -0.6808 1.00000 312 -0.6771 1.00000 313 -0.6716 1.00000 314 -0.6277 1.00000 315 -0.6162 1.00000 316 -0.6106 1.00000 317 -0.5708 1.00000 318 -0.5654 1.00000 319 -0.5552 1.00000 320 -0.5498 1.00000 321 -0.4998 1.00000 322 -0.4926 1.00000 323 -0.4627 1.00000 324 -0.4587 1.00000 325 -0.4408 1.00000 326 -0.4362 1.00000 327 -0.4319 1.00000 328 -0.4172 1.00002 329 -0.4149 1.00002 330 -0.3857 1.00053 331 -0.3794 1.00096 332 -0.3713 1.00195 333 -0.3682 1.00252 334 -0.3635 1.00363 335 -0.3504 1.00903 336 -0.3388 1.01726 337 -0.2632 0.67946 338 -0.2448 0.37452 339 -0.2397 0.29465 340 -0.2342 0.21529 341 -0.1873 -0.03466 342 -0.1820 -0.03154 343 -0.1759 -0.02641 344 -0.1688 -0.01988 345 -0.1651 -0.01669 346 -0.1598 -0.01258 347 -0.1364 -0.00251 348 -0.1329 -0.00188 349 -0.0075 -0.00000 350 0.0116 -0.00000 351 0.0259 -0.00000 352 0.0524 -0.00000 353 0.0553 -0.00000 354 0.0823 -0.00000 355 0.0892 -0.00000 356 0.0978 -0.00000 357 0.2911 -0.00000 358 0.4045 -0.00000 359 0.4270 -0.00000 360 0.4278 -0.00000 361 0.5324 -0.00000 362 0.5500 -0.00000 363 0.6082 -0.00000 364 0.6132 -0.00000 365 0.6651 -0.00000 366 1.2338 0.00000 367 1.3534 0.00000 368 1.3685 0.00000 369 1.4585 0.00000 370 1.5262 0.00000 371 1.6278 0.00000 372 1.6575 0.00000 373 1.7330 0.00000 374 1.7361 0.00000 375 1.8382 0.00000 376 1.8830 0.00000 377 2.0521 0.00000 378 2.0719 0.00000 379 2.2168 0.00000 380 2.2487 0.00000 381 2.4109 0.00000 382 2.7056 0.00000 383 2.7457 0.00000 384 2.7653 0.00000 385 2.7909 0.00000 386 2.9513 0.00000 387 3.0597 0.00000 388 3.2792 0.00000 389 3.2832 0.00000 390 3.3226 0.00000 391 3.3334 0.00000 392 3.7235 0.00000 393 3.7556 0.00000 394 3.8944 0.00000 395 3.9811 0.00000 396 4.0158 0.00000 397 4.0571 0.00000 398 4.0716 0.00000 399 4.2116 0.00000 400 4.2153 0.00000 401 4.8291 0.00000 402 4.9883 0.00000 403 5.0154 0.00000 404 5.0396 0.00000 405 5.1977 0.00000 406 5.2393 0.00000 407 5.3604 0.00000 408 5.3876 0.00000 409 5.4050 0.00000 410 5.4561 0.00000 411 5.4897 0.00000 412 5.5806 0.00000 413 5.6778 0.00000 414 5.7174 0.00000 415 5.7647 0.00000 416 5.8391 0.00000 417 5.8933 0.00000 418 5.9029 0.00000 419 5.9233 0.00000 420 5.9406 0.00000 421 5.9463 0.00000 422 5.9599 0.00000 423 5.9685 0.00000 424 6.0177 0.00000 425 6.0486 0.00000 426 6.1206 0.00000 427 6.2058 0.00000 428 6.3189 0.00000 429 6.3996 0.00000 430 6.4651 0.00000 431 6.5001 0.00000 432 6.5825 0.00000 433 6.6697 0.00000 434 6.6977 0.00000 435 6.7153 0.00000 436 6.7344 0.00000 437 6.7594 0.00000 438 6.7927 0.00000 439 6.8379 0.00000 440 6.8643 0.00000 441 6.9147 0.00000 442 6.9207 0.00000 443 6.9405 0.00000 444 6.9903 0.00000 445 6.9978 0.00000 446 7.1227 0.00000 447 7.2138 0.00000 448 7.2600 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.8674 1.00000 2 -21.4853 1.00000 3 -20.9991 1.00000 4 -19.4510 1.00000 5 -12.0270 1.00000 6 -9.6126 1.00000 7 -9.5571 1.00000 8 -9.0418 1.00000 9 -8.9225 1.00000 10 -8.3136 1.00000 11 -8.3113 1.00000 12 -8.2505 1.00000 13 -7.6203 1.00000 14 -7.4528 1.00000 15 -7.4230 1.00000 16 -7.4186 1.00000 17 -7.2912 1.00000 18 -7.1241 1.00000 19 -7.0954 1.00000 20 -7.0873 1.00000 21 -7.0830 1.00000 22 -7.0758 1.00000 23 -7.0379 1.00000 24 -6.9077 1.00000 25 -6.9046 1.00000 26 -6.8508 1.00000 27 -6.7499 1.00000 28 -6.7476 1.00000 29 -6.7124 1.00000 30 -6.6827 1.00000 31 -6.6810 1.00000 32 -6.5858 1.00000 33 -6.5776 1.00000 34 -6.5474 1.00000 35 -6.4674 1.00000 36 -6.4650 1.00000 37 -6.4590 1.00000 38 -6.3607 1.00000 39 -6.3479 1.00000 40 -6.3464 1.00000 41 -6.3215 1.00000 42 -6.3177 1.00000 43 -6.2149 1.00000 44 -6.2069 1.00000 45 -6.1948 1.00000 46 -6.1577 1.00000 47 -6.1220 1.00000 48 -6.1084 1.00000 49 -6.0423 1.00000 50 -6.0363 1.00000 51 -6.0241 1.00000 52 -6.0126 1.00000 53 -5.9965 1.00000 54 -5.9883 1.00000 55 -5.9743 1.00000 56 -5.9627 1.00000 57 -5.9565 1.00000 58 -5.9496 1.00000 59 -5.9424 1.00000 60 -5.9400 1.00000 61 -5.9300 1.00000 62 -5.9250 1.00000 63 -5.8654 1.00000 64 -5.8566 1.00000 65 -5.8232 1.00000 66 -5.7805 1.00000 67 -5.7755 1.00000 68 -5.7204 1.00000 69 -5.7006 1.00000 70 -5.6741 1.00000 71 -5.6149 1.00000 72 -5.6002 1.00000 73 -5.5916 1.00000 74 -5.5890 1.00000 75 -5.5215 1.00000 76 -5.5156 1.00000 77 -5.4681 1.00000 78 -5.4003 1.00000 79 -5.3744 1.00000 80 -5.2834 1.00000 81 -5.2687 1.00000 82 -5.2188 1.00000 83 -5.2142 1.00000 84 -5.1744 1.00000 85 -5.1689 1.00000 86 -5.1343 1.00000 87 -5.0714 1.00000 88 -5.0653 1.00000 89 -5.0444 1.00000 90 -5.0359 1.00000 91 -5.0008 1.00000 92 -4.9969 1.00000 93 -4.9794 1.00000 94 -4.9699 1.00000 95 -4.9325 1.00000 96 -4.8791 1.00000 97 -4.8724 1.00000 98 -4.8212 1.00000 99 -4.8117 1.00000 100 -4.7738 1.00000 101 -4.7705 1.00000 102 -4.7500 1.00000 103 -4.7387 1.00000 104 -4.7348 1.00000 105 -4.6997 1.00000 106 -4.6956 1.00000 107 -4.6249 1.00000 108 -4.6182 1.00000 109 -4.6003 1.00000 110 -4.5812 1.00000 111 -4.5669 1.00000 112 -4.5452 1.00000 113 -4.5204 1.00000 114 -4.4988 1.00000 115 -4.4930 1.00000 116 -4.4548 1.00000 117 -4.3647 1.00000 118 -4.3596 1.00000 119 -4.3462 1.00000 120 -4.3221 1.00000 121 -4.3157 1.00000 122 -4.2572 1.00000 123 -4.2440 1.00000 124 -4.1724 1.00000 125 -4.1656 1.00000 126 -4.1607 1.00000 127 -4.1460 1.00000 128 -4.1328 1.00000 129 -4.1215 1.00000 130 -4.0743 1.00000 131 -4.0645 1.00000 132 -4.0496 1.00000 133 -4.0471 1.00000 134 -4.0365 1.00000 135 -4.0073 1.00000 136 -3.9821 1.00000 137 -3.9765 1.00000 138 -3.9503 1.00000 139 -3.9491 1.00000 140 -3.9293 1.00000 141 -3.9232 1.00000 142 -3.8928 1.00000 143 -3.8706 1.00000 144 -3.8612 1.00000 145 -3.8251 1.00000 146 -3.7729 1.00000 147 -3.7610 1.00000 148 -3.7536 1.00000 149 -3.7482 1.00000 150 -3.7401 1.00000 151 -3.7321 1.00000 152 -3.7101 1.00000 153 -3.6980 1.00000 154 -3.6628 1.00000 155 -3.6556 1.00000 156 -3.6262 1.00000 157 -3.6224 1.00000 158 -3.6099 1.00000 159 -3.5926 1.00000 160 -3.5701 1.00000 161 -3.5433 1.00000 162 -3.5409 1.00000 163 -3.5364 1.00000 164 -3.5256 1.00000 165 -3.5206 1.00000 166 -3.4972 1.00000 167 -3.4870 1.00000 168 -3.4776 1.00000 169 -3.4580 1.00000 170 -3.4254 1.00000 171 -3.4189 1.00000 172 -3.4109 1.00000 173 -3.3897 1.00000 174 -3.3774 1.00000 175 -3.3738 1.00000 176 -3.3599 1.00000 177 -3.3508 1.00000 178 -3.3392 1.00000 179 -3.3320 1.00000 180 -3.3245 1.00000 181 -3.2902 1.00000 182 -3.2626 1.00000 183 -3.2543 1.00000 184 -3.2366 1.00000 185 -3.2330 1.00000 186 -3.2185 1.00000 187 -3.2097 1.00000 188 -3.1969 1.00000 189 -3.1922 1.00000 190 -3.1850 1.00000 191 -3.1791 1.00000 192 -3.1757 1.00000 193 -3.1573 1.00000 194 -3.1552 1.00000 195 -3.1416 1.00000 196 -3.1288 1.00000 197 -3.0988 1.00000 198 -3.0766 1.00000 199 -2.9959 1.00000 200 -2.9736 1.00000 201 -2.9557 1.00000 202 -2.9163 1.00000 203 -2.8891 1.00000 204 -2.8836 1.00000 205 -2.8687 1.00000 206 -2.8606 1.00000 207 -2.8334 1.00000 208 -2.7821 1.00000 209 -2.7652 1.00000 210 -2.7570 1.00000 211 -2.7486 1.00000 212 -2.7251 1.00000 213 -2.6390 1.00000 214 -2.6000 1.00000 215 -2.5914 1.00000 216 -2.5846 1.00000 217 -2.5788 1.00000 218 -2.5555 1.00000 219 -2.5324 1.00000 220 -2.4312 1.00000 221 -2.4294 1.00000 222 -2.4241 1.00000 223 -2.4195 1.00000 224 -2.4143 1.00000 225 -2.4116 1.00000 226 -2.4033 1.00000 227 -2.4022 1.00000 228 -2.3824 1.00000 229 -2.3741 1.00000 230 -2.3631 1.00000 231 -2.3427 1.00000 232 -2.3306 1.00000 233 -2.3186 1.00000 234 -2.3059 1.00000 235 -2.3026 1.00000 236 -2.2521 1.00000 237 -2.2160 1.00000 238 -2.2115 1.00000 239 -2.2029 1.00000 240 -2.1972 1.00000 241 -2.1517 1.00000 242 -2.1472 1.00000 243 -2.1246 1.00000 244 -2.0537 1.00000 245 -2.0317 1.00000 246 -2.0150 1.00000 247 -1.9929 1.00000 248 -1.9798 1.00000 249 -1.9753 1.00000 250 -1.9420 1.00000 251 -1.9336 1.00000 252 -1.9128 1.00000 253 -1.8514 1.00000 254 -1.8439 1.00000 255 -1.8241 1.00000 256 -1.8156 1.00000 257 -1.7535 1.00000 258 -1.7485 1.00000 259 -1.6612 1.00000 260 -1.6454 1.00000 261 -1.6426 1.00000 262 -1.6206 1.00000 263 -1.6143 1.00000 264 -1.6048 1.00000 265 -1.5990 1.00000 266 -1.5554 1.00000 267 -1.5434 1.00000 268 -1.4768 1.00000 269 -1.4556 1.00000 270 -1.4378 1.00000 271 -1.4362 1.00000 272 -1.4258 1.00000 273 -1.4132 1.00000 274 -1.3883 1.00000 275 -1.3757 1.00000 276 -1.3602 1.00000 277 -1.3536 1.00000 278 -1.3513 1.00000 279 -1.3473 1.00000 280 -1.3335 1.00000 281 -1.3168 1.00000 282 -1.3087 1.00000 283 -1.2910 1.00000 284 -1.2768 1.00000 285 -1.2525 1.00000 286 -1.2339 1.00000 287 -1.2210 1.00000 288 -1.2001 1.00000 289 -1.1906 1.00000 290 -1.1494 1.00000 291 -1.1438 1.00000 292 -1.1038 1.00000 293 -1.0891 1.00000 294 -1.0839 1.00000 295 -1.0734 1.00000 296 -1.0699 1.00000 297 -1.0403 1.00000 298 -0.9236 1.00000 299 -0.9187 1.00000 300 -0.8862 1.00000 301 -0.8700 1.00000 302 -0.8622 1.00000 303 -0.8563 1.00000 304 -0.8116 1.00000 305 -0.8071 1.00000 306 -0.8024 1.00000 307 -0.7522 1.00000 308 -0.7425 1.00000 309 -0.7275 1.00000 310 -0.6963 1.00000 311 -0.6823 1.00000 312 -0.6782 1.00000 313 -0.6605 1.00000 314 -0.6276 1.00000 315 -0.6155 1.00000 316 -0.6111 1.00000 317 -0.5727 1.00000 318 -0.5635 1.00000 319 -0.5587 1.00000 320 -0.5438 1.00000 321 -0.5021 1.00000 322 -0.4949 1.00000 323 -0.4656 1.00000 324 -0.4573 1.00000 325 -0.4396 1.00000 326 -0.4351 1.00000 327 -0.4310 1.00000 328 -0.4181 1.00001 329 -0.4132 1.00003 330 -0.3872 1.00046 331 -0.3775 1.00114 332 -0.3731 1.00168 333 -0.3685 1.00245 334 -0.3662 1.00296 335 -0.3557 1.00639 336 -0.3365 1.01928 337 -0.2678 0.74834 338 -0.2478 0.42418 339 -0.2412 0.31763 340 -0.2341 0.21334 341 -0.1891 -0.03522 342 -0.1830 -0.03230 343 -0.1752 -0.02577 344 -0.1710 -0.02186 345 -0.1674 -0.01864 346 -0.1622 -0.01435 347 -0.1362 -0.00246 348 -0.1331 -0.00192 349 -0.0179 -0.00000 350 0.0198 -0.00000 351 0.0270 -0.00000 352 0.0555 -0.00000 353 0.0596 -0.00000 354 0.0854 -0.00000 355 0.0904 -0.00000 356 0.0986 -0.00000 357 0.2962 -0.00000 358 0.4050 -0.00000 359 0.4264 -0.00000 360 0.4286 -0.00000 361 0.5196 -0.00000 362 0.5586 -0.00000 363 0.6064 -0.00000 364 0.6186 -0.00000 365 0.6760 -0.00000 366 1.2378 0.00000 367 1.3539 0.00000 368 1.3691 0.00000 369 1.4572 0.00000 370 1.5220 0.00000 371 1.6258 0.00000 372 1.6641 0.00000 373 1.7341 0.00000 374 1.7358 0.00000 375 1.8260 0.00000 376 1.8890 0.00000 377 2.0580 0.00000 378 2.0642 0.00000 379 2.2130 0.00000 380 2.2505 0.00000 381 2.4005 0.00000 382 2.6929 0.00000 383 2.7503 0.00000 384 2.7603 0.00000 385 2.8276 0.00000 386 2.9586 0.00000 387 3.0271 0.00000 388 3.2789 0.00000 389 3.2837 0.00000 390 3.3296 0.00000 391 3.3430 0.00000 392 3.6927 0.00000 393 3.7903 0.00000 394 3.8843 0.00000 395 3.9536 0.00000 396 4.0167 0.00000 397 4.0598 0.00000 398 4.0897 0.00000 399 4.1980 0.00000 400 4.2323 0.00000 401 4.8719 0.00000 402 4.9623 0.00000 403 5.0150 0.00000 404 5.0250 0.00000 405 5.2142 0.00000 406 5.2354 0.00000 407 5.3786 0.00000 408 5.3875 0.00000 409 5.4229 0.00000 410 5.4356 0.00000 411 5.5057 0.00000 412 5.5519 0.00000 413 5.6791 0.00000 414 5.7061 0.00000 415 5.7596 0.00000 416 5.8309 0.00000 417 5.8615 0.00000 418 5.9010 0.00000 419 5.9136 0.00000 420 5.9447 0.00000 421 5.9504 0.00000 422 5.9579 0.00000 423 5.9833 0.00000 424 6.0225 0.00000 425 6.0527 0.00000 426 6.1204 0.00000 427 6.2259 0.00000 428 6.3440 0.00000 429 6.3847 0.00000 430 6.4428 0.00000 431 6.5113 0.00000 432 6.5804 0.00000 433 6.6475 0.00000 434 6.6922 0.00000 435 6.7191 0.00000 436 6.7446 0.00000 437 6.7603 0.00000 438 6.8067 0.00000 439 6.8386 0.00000 440 6.8691 0.00000 441 6.9127 0.00000 442 6.9458 0.00000 443 7.0093 0.00000 444 7.0396 0.00000 445 7.0884 0.00000 446 7.1380 0.00000 447 7.1943 0.00000 448 7.2590 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.8674 1.00000 2 -21.4852 1.00000 3 -20.9990 1.00000 4 -19.4511 1.00000 5 -12.0270 1.00000 6 -9.6138 1.00000 7 -9.5563 1.00000 8 -9.0427 1.00000 9 -8.9221 1.00000 10 -8.3131 1.00000 11 -8.3102 1.00000 12 -8.2506 1.00000 13 -7.6230 1.00000 14 -7.4493 1.00000 15 -7.4198 1.00000 16 -7.4164 1.00000 17 -7.2970 1.00000 18 -7.1237 1.00000 19 -7.0957 1.00000 20 -7.0908 1.00000 21 -7.0881 1.00000 22 -7.0782 1.00000 23 -7.0368 1.00000 24 -6.9059 1.00000 25 -6.9028 1.00000 26 -6.8508 1.00000 27 -6.7495 1.00000 28 -6.7485 1.00000 29 -6.7102 1.00000 30 -6.6805 1.00000 31 -6.6788 1.00000 32 -6.5850 1.00000 33 -6.5805 1.00000 34 -6.5493 1.00000 35 -6.4686 1.00000 36 -6.4653 1.00000 37 -6.4614 1.00000 38 -6.3583 1.00000 39 -6.3500 1.00000 40 -6.3474 1.00000 41 -6.3221 1.00000 42 -6.3194 1.00000 43 -6.2138 1.00000 44 -6.2111 1.00000 45 -6.1968 1.00000 46 -6.1592 1.00000 47 -6.1247 1.00000 48 -6.1023 1.00000 49 -6.0358 1.00000 50 -6.0318 1.00000 51 -6.0217 1.00000 52 -6.0068 1.00000 53 -5.9962 1.00000 54 -5.9886 1.00000 55 -5.9735 1.00000 56 -5.9650 1.00000 57 -5.9534 1.00000 58 -5.9440 1.00000 59 -5.9434 1.00000 60 -5.9366 1.00000 61 -5.9300 1.00000 62 -5.9256 1.00000 63 -5.8638 1.00000 64 -5.8584 1.00000 65 -5.8234 1.00000 66 -5.7807 1.00000 67 -5.7752 1.00000 68 -5.7179 1.00000 69 -5.6999 1.00000 70 -5.6775 1.00000 71 -5.6139 1.00000 72 -5.5995 1.00000 73 -5.5902 1.00000 74 -5.5874 1.00000 75 -5.5239 1.00000 76 -5.5198 1.00000 77 -5.4667 1.00000 78 -5.3966 1.00000 79 -5.3721 1.00000 80 -5.2858 1.00000 81 -5.2651 1.00000 82 -5.2215 1.00000 83 -5.2172 1.00000 84 -5.1704 1.00000 85 -5.1684 1.00000 86 -5.1408 1.00000 87 -5.0709 1.00000 88 -5.0597 1.00000 89 -5.0493 1.00000 90 -5.0393 1.00000 91 -5.0066 1.00000 92 -4.9998 1.00000 93 -4.9742 1.00000 94 -4.9678 1.00000 95 -4.9413 1.00000 96 -4.8810 1.00000 97 -4.8733 1.00000 98 -4.8206 1.00000 99 -4.8110 1.00000 100 -4.7748 1.00000 101 -4.7650 1.00000 102 -4.7480 1.00000 103 -4.7365 1.00000 104 -4.7333 1.00000 105 -4.7065 1.00000 106 -4.7002 1.00000 107 -4.6235 1.00000 108 -4.6142 1.00000 109 -4.5912 1.00000 110 -4.5855 1.00000 111 -4.5769 1.00000 112 -4.5410 1.00000 113 -4.5238 1.00000 114 -4.5001 1.00000 115 -4.4987 1.00000 116 -4.4532 1.00000 117 -4.3709 1.00000 118 -4.3640 1.00000 119 -4.3588 1.00000 120 -4.3168 1.00000 121 -4.3123 1.00000 122 -4.2465 1.00000 123 -4.2285 1.00000 124 -4.1768 1.00000 125 -4.1583 1.00000 126 -4.1549 1.00000 127 -4.1414 1.00000 128 -4.1229 1.00000 129 -4.1193 1.00000 130 -4.0714 1.00000 131 -4.0534 1.00000 132 -4.0492 1.00000 133 -4.0394 1.00000 134 -4.0310 1.00000 135 -3.9933 1.00000 136 -3.9856 1.00000 137 -3.9800 1.00000 138 -3.9643 1.00000 139 -3.9571 1.00000 140 -3.9391 1.00000 141 -3.9336 1.00000 142 -3.8946 1.00000 143 -3.8799 1.00000 144 -3.8592 1.00000 145 -3.8196 1.00000 146 -3.7656 1.00000 147 -3.7584 1.00000 148 -3.7543 1.00000 149 -3.7434 1.00000 150 -3.7408 1.00000 151 -3.7310 1.00000 152 -3.7102 1.00000 153 -3.6775 1.00000 154 -3.6608 1.00000 155 -3.6515 1.00000 156 -3.6386 1.00000 157 -3.6313 1.00000 158 -3.5978 1.00000 159 -3.5899 1.00000 160 -3.5760 1.00000 161 -3.5555 1.00000 162 -3.5538 1.00000 163 -3.5427 1.00000 164 -3.5370 1.00000 165 -3.5309 1.00000 166 -3.5099 1.00000 167 -3.5020 1.00000 168 -3.4808 1.00000 169 -3.4722 1.00000 170 -3.4331 1.00000 171 -3.4221 1.00000 172 -3.4056 1.00000 173 -3.3986 1.00000 174 -3.3923 1.00000 175 -3.3845 1.00000 176 -3.3726 1.00000 177 -3.3679 1.00000 178 -3.3443 1.00000 179 -3.3365 1.00000 180 -3.3327 1.00000 181 -3.2803 1.00000 182 -3.2711 1.00000 183 -3.2600 1.00000 184 -3.2343 1.00000 185 -3.2245 1.00000 186 -3.2173 1.00000 187 -3.2086 1.00000 188 -3.1840 1.00000 189 -3.1817 1.00000 190 -3.1761 1.00000 191 -3.1643 1.00000 192 -3.1540 1.00000 193 -3.1494 1.00000 194 -3.1472 1.00000 195 -3.1398 1.00000 196 -3.1264 1.00000 197 -3.0768 1.00000 198 -3.0727 1.00000 199 -2.9886 1.00000 200 -2.9777 1.00000 201 -2.9737 1.00000 202 -2.9023 1.00000 203 -2.8889 1.00000 204 -2.8858 1.00000 205 -2.8674 1.00000 206 -2.8632 1.00000 207 -2.8263 1.00000 208 -2.7752 1.00000 209 -2.7644 1.00000 210 -2.7618 1.00000 211 -2.7524 1.00000 212 -2.7281 1.00000 213 -2.6457 1.00000 214 -2.5999 1.00000 215 -2.5962 1.00000 216 -2.5858 1.00000 217 -2.5792 1.00000 218 -2.5569 1.00000 219 -2.5208 1.00000 220 -2.4338 1.00000 221 -2.4285 1.00000 222 -2.4271 1.00000 223 -2.4221 1.00000 224 -2.4125 1.00000 225 -2.4110 1.00000 226 -2.4027 1.00000 227 -2.3966 1.00000 228 -2.3905 1.00000 229 -2.3832 1.00000 230 -2.3593 1.00000 231 -2.3463 1.00000 232 -2.3270 1.00000 233 -2.3093 1.00000 234 -2.3019 1.00000 235 -2.2896 1.00000 236 -2.2494 1.00000 237 -2.2210 1.00000 238 -2.2164 1.00000 239 -2.1976 1.00000 240 -2.1940 1.00000 241 -2.1587 1.00000 242 -2.1353 1.00000 243 -2.1239 1.00000 244 -2.0542 1.00000 245 -2.0379 1.00000 246 -2.0094 1.00000 247 -2.0055 1.00000 248 -1.9591 1.00000 249 -1.9572 1.00000 250 -1.9524 1.00000 251 -1.9471 1.00000 252 -1.9145 1.00000 253 -1.8498 1.00000 254 -1.8439 1.00000 255 -1.8276 1.00000 256 -1.8098 1.00000 257 -1.7491 1.00000 258 -1.7472 1.00000 259 -1.6598 1.00000 260 -1.6557 1.00000 261 -1.6495 1.00000 262 -1.6206 1.00000 263 -1.6166 1.00000 264 -1.5996 1.00000 265 -1.5972 1.00000 266 -1.5556 1.00000 267 -1.5432 1.00000 268 -1.4707 1.00000 269 -1.4549 1.00000 270 -1.4453 1.00000 271 -1.4360 1.00000 272 -1.4332 1.00000 273 -1.4244 1.00000 274 -1.3819 1.00000 275 -1.3778 1.00000 276 -1.3634 1.00000 277 -1.3526 1.00000 278 -1.3498 1.00000 279 -1.3453 1.00000 280 -1.3335 1.00000 281 -1.3172 1.00000 282 -1.3032 1.00000 283 -1.2965 1.00000 284 -1.2731 1.00000 285 -1.2524 1.00000 286 -1.2369 1.00000 287 -1.2208 1.00000 288 -1.1997 1.00000 289 -1.1768 1.00000 290 -1.1464 1.00000 291 -1.1426 1.00000 292 -1.0993 1.00000 293 -1.0883 1.00000 294 -1.0815 1.00000 295 -1.0747 1.00000 296 -1.0689 1.00000 297 -1.0527 1.00000 298 -0.9211 1.00000 299 -0.9177 1.00000 300 -0.8920 1.00000 301 -0.8722 1.00000 302 -0.8623 1.00000 303 -0.8584 1.00000 304 -0.8238 1.00000 305 -0.8117 1.00000 306 -0.7969 1.00000 307 -0.7551 1.00000 308 -0.7446 1.00000 309 -0.7228 1.00000 310 -0.6982 1.00000 311 -0.6805 1.00000 312 -0.6781 1.00000 313 -0.6607 1.00000 314 -0.6287 1.00000 315 -0.6149 1.00000 316 -0.6109 1.00000 317 -0.5686 1.00000 318 -0.5633 1.00000 319 -0.5571 1.00000 320 -0.5496 1.00000 321 -0.5037 1.00000 322 -0.4969 1.00000 323 -0.4628 1.00000 324 -0.4599 1.00000 325 -0.4418 1.00000 326 -0.4394 1.00000 327 -0.4325 1.00000 328 -0.4227 1.00001 329 -0.4132 1.00003 330 -0.3832 1.00067 331 -0.3792 1.00097 332 -0.3702 1.00213 333 -0.3679 1.00257 334 -0.3537 1.00731 335 -0.3485 1.01014 336 -0.3312 1.02407 337 -0.2540 0.52927 338 -0.2396 0.29271 339 -0.2341 0.21300 340 -0.2283 0.14071 341 -0.1847 -0.03335 342 -0.1762 -0.02666 343 -0.1698 -0.02074 344 -0.1671 -0.01837 345 -0.1631 -0.01502 346 -0.1594 -0.01227 347 -0.1358 -0.00239 348 -0.1329 -0.00188 349 -0.0037 -0.00000 350 0.0158 -0.00000 351 0.0263 -0.00000 352 0.0452 -0.00000 353 0.0478 -0.00000 354 0.0792 -0.00000 355 0.0832 -0.00000 356 0.0976 -0.00000 357 0.2892 -0.00000 358 0.4103 -0.00000 359 0.4265 -0.00000 360 0.4272 -0.00000 361 0.5157 -0.00000 362 0.5531 -0.00000 363 0.6068 -0.00000 364 0.6156 -0.00000 365 0.6693 -0.00000 366 1.2271 0.00000 367 1.3616 0.00000 368 1.3733 0.00000 369 1.4410 0.00000 370 1.5177 0.00000 371 1.6213 0.00000 372 1.6707 0.00000 373 1.7329 0.00000 374 1.7368 0.00000 375 1.8384 0.00000 376 1.9131 0.00000 377 2.0546 0.00000 378 2.0610 0.00000 379 2.2359 0.00000 380 2.2433 0.00000 381 2.3717 0.00000 382 2.7051 0.00000 383 2.7449 0.00000 384 2.7623 0.00000 385 2.7869 0.00000 386 2.9648 0.00000 387 3.0403 0.00000 388 3.2815 0.00000 389 3.2859 0.00000 390 3.3040 0.00000 391 3.3349 0.00000 392 3.7322 0.00000 393 3.7665 0.00000 394 3.8798 0.00000 395 3.9460 0.00000 396 4.0075 0.00000 397 4.0558 0.00000 398 4.0665 0.00000 399 4.2072 0.00000 400 4.2358 0.00000 401 4.9122 0.00000 402 4.9677 0.00000 403 5.0175 0.00000 404 5.0221 0.00000 405 5.1964 0.00000 406 5.2509 0.00000 407 5.3540 0.00000 408 5.3880 0.00000 409 5.4133 0.00000 410 5.4583 0.00000 411 5.4921 0.00000 412 5.6219 0.00000 413 5.6905 0.00000 414 5.7087 0.00000 415 5.7329 0.00000 416 5.8093 0.00000 417 5.8805 0.00000 418 5.8956 0.00000 419 5.9303 0.00000 420 5.9389 0.00000 421 5.9453 0.00000 422 5.9613 0.00000 423 5.9894 0.00000 424 6.0253 0.00000 425 6.0401 0.00000 426 6.0577 0.00000 427 6.2447 0.00000 428 6.3117 0.00000 429 6.3830 0.00000 430 6.4616 0.00000 431 6.5403 0.00000 432 6.6312 0.00000 433 6.6514 0.00000 434 6.6977 0.00000 435 6.7209 0.00000 436 6.7397 0.00000 437 6.7624 0.00000 438 6.7898 0.00000 439 6.8089 0.00000 440 6.8715 0.00000 441 6.8855 0.00000 442 6.9103 0.00000 443 6.9448 0.00000 444 6.9695 0.00000 445 7.0397 0.00000 446 7.1152 0.00000 447 7.2421 0.00000 448 7.3353 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.8674 1.00000 2 -21.4853 1.00000 3 -20.9991 1.00000 4 -19.4511 1.00000 5 -12.0270 1.00000 6 -9.5685 1.00000 7 -9.1443 1.00000 8 -9.1377 1.00000 9 -9.1325 1.00000 10 -9.0394 1.00000 11 -7.8237 1.00000 12 -7.8026 1.00000 13 -7.7964 1.00000 14 -7.4507 1.00000 15 -7.4401 1.00000 16 -7.4379 1.00000 17 -7.4201 1.00000 18 -7.0462 1.00000 19 -6.9774 1.00000 20 -6.9695 1.00000 21 -6.9660 1.00000 22 -6.9591 1.00000 23 -6.9585 1.00000 24 -6.9569 1.00000 25 -6.7061 1.00000 26 -6.6845 1.00000 27 -6.6795 1.00000 28 -6.6711 1.00000 29 -6.6666 1.00000 30 -6.6647 1.00000 31 -6.6098 1.00000 32 -6.6058 1.00000 33 -6.6021 1.00000 34 -6.6005 1.00000 35 -6.5965 1.00000 36 -6.5951 1.00000 37 -6.4717 1.00000 38 -6.4632 1.00000 39 -6.4582 1.00000 40 -6.4531 1.00000 41 -6.4512 1.00000 42 -6.4454 1.00000 43 -6.4044 1.00000 44 -6.4021 1.00000 45 -6.3952 1.00000 46 -6.1613 1.00000 47 -6.1592 1.00000 48 -6.1566 1.00000 49 -6.1555 1.00000 50 -6.1522 1.00000 51 -6.1499 1.00000 52 -6.0379 1.00000 53 -6.0296 1.00000 54 -6.0270 1.00000 55 -5.9986 1.00000 56 -5.9706 1.00000 57 -5.9653 1.00000 58 -5.9614 1.00000 59 -5.9585 1.00000 60 -5.9565 1.00000 61 -5.8486 1.00000 62 -5.7302 1.00000 63 -5.6786 1.00000 64 -5.6739 1.00000 65 -5.6624 1.00000 66 -5.6607 1.00000 67 -5.6584 1.00000 68 -5.6557 1.00000 69 -5.6514 1.00000 70 -5.6406 1.00000 71 -5.6284 1.00000 72 -5.6151 1.00000 73 -5.6115 1.00000 74 -5.5475 1.00000 75 -5.5256 1.00000 76 -5.5188 1.00000 77 -5.5110 1.00000 78 -5.5090 1.00000 79 -5.5047 1.00000 80 -5.4407 1.00000 81 -5.3916 1.00000 82 -5.3888 1.00000 83 -5.3374 1.00000 84 -5.1758 1.00000 85 -5.1709 1.00000 86 -5.1614 1.00000 87 -5.0562 1.00000 88 -5.0453 1.00000 89 -5.0413 1.00000 90 -5.0380 1.00000 91 -5.0369 1.00000 92 -5.0291 1.00000 93 -5.0175 1.00000 94 -5.0145 1.00000 95 -5.0088 1.00000 96 -5.0022 1.00000 97 -4.9775 1.00000 98 -4.8957 1.00000 99 -4.8932 1.00000 100 -4.8907 1.00000 101 -4.7844 1.00000 102 -4.7138 1.00000 103 -4.7059 1.00000 104 -4.6939 1.00000 105 -4.6879 1.00000 106 -4.6862 1.00000 107 -4.6781 1.00000 108 -4.6699 1.00000 109 -4.5720 1.00000 110 -4.5456 1.00000 111 -4.5434 1.00000 112 -4.5357 1.00000 113 -4.4313 1.00000 114 -4.4263 1.00000 115 -4.3983 1.00000 116 -4.3297 1.00000 117 -4.3258 1.00000 118 -4.3200 1.00000 119 -4.3155 1.00000 120 -4.3105 1.00000 121 -4.3050 1.00000 122 -4.3027 1.00000 123 -4.2999 1.00000 124 -4.2961 1.00000 125 -4.2936 1.00000 126 -4.2895 1.00000 127 -4.2644 1.00000 128 -4.0306 1.00000 129 -4.0249 1.00000 130 -4.0188 1.00000 131 -4.0113 1.00000 132 -3.9946 1.00000 133 -3.9868 1.00000 134 -3.9839 1.00000 135 -3.9803 1.00000 136 -3.9563 1.00000 137 -3.9338 1.00000 138 -3.9248 1.00000 139 -3.8719 1.00000 140 -3.8611 1.00000 141 -3.8540 1.00000 142 -3.8437 1.00000 143 -3.8349 1.00000 144 -3.8271 1.00000 145 -3.8224 1.00000 146 -3.7696 1.00000 147 -3.7549 1.00000 148 -3.7454 1.00000 149 -3.7390 1.00000 150 -3.7347 1.00000 151 -3.7334 1.00000 152 -3.7269 1.00000 153 -3.7147 1.00000 154 -3.7059 1.00000 155 -3.6842 1.00000 156 -3.6743 1.00000 157 -3.6638 1.00000 158 -3.6610 1.00000 159 -3.6510 1.00000 160 -3.6295 1.00000 161 -3.6221 1.00000 162 -3.5913 1.00000 163 -3.5775 1.00000 164 -3.5707 1.00000 165 -3.5371 1.00000 166 -3.5310 1.00000 167 -3.4889 1.00000 168 -3.4580 1.00000 169 -3.4546 1.00000 170 -3.4530 1.00000 171 -3.4462 1.00000 172 -3.4403 1.00000 173 -3.4338 1.00000 174 -3.4313 1.00000 175 -3.4287 1.00000 176 -3.4123 1.00000 177 -3.4012 1.00000 178 -3.3934 1.00000 179 -3.3703 1.00000 180 -3.3607 1.00000 181 -3.3569 1.00000 182 -3.3475 1.00000 183 -3.3134 1.00000 184 -3.3029 1.00000 185 -3.2959 1.00000 186 -3.2772 1.00000 187 -3.2719 1.00000 188 -3.2498 1.00000 189 -3.2081 1.00000 190 -3.1976 1.00000 191 -3.1477 1.00000 192 -3.1322 1.00000 193 -3.1273 1.00000 194 -3.1240 1.00000 195 -3.1070 1.00000 196 -3.0289 1.00000 197 -3.0193 1.00000 198 -3.0120 1.00000 199 -2.9979 1.00000 200 -2.9907 1.00000 201 -2.9676 1.00000 202 -2.9417 1.00000 203 -2.9364 1.00000 204 -2.8923 1.00000 205 -2.8556 1.00000 206 -2.8294 1.00000 207 -2.8260 1.00000 208 -2.7357 1.00000 209 -2.7182 1.00000 210 -2.7060 1.00000 211 -2.6398 1.00000 212 -2.4710 1.00000 213 -2.4598 1.00000 214 -2.4383 1.00000 215 -2.3885 1.00000 216 -2.3740 1.00000 217 -2.3727 1.00000 218 -2.3657 1.00000 219 -2.3629 1.00000 220 -2.3606 1.00000 221 -2.3480 1.00000 222 -2.3326 1.00000 223 -2.3229 1.00000 224 -2.3114 1.00000 225 -2.2820 1.00000 226 -2.2702 1.00000 227 -2.2655 1.00000 228 -2.2497 1.00000 229 -2.2370 1.00000 230 -2.2264 1.00000 231 -2.2139 1.00000 232 -2.2114 1.00000 233 -2.2062 1.00000 234 -2.1986 1.00000 235 -2.1917 1.00000 236 -2.1851 1.00000 237 -2.1668 1.00000 238 -2.1081 1.00000 239 -2.0967 1.00000 240 -2.0895 1.00000 241 -2.0868 1.00000 242 -2.0786 1.00000 243 -2.0733 1.00000 244 -2.0550 1.00000 245 -2.0398 1.00000 246 -2.0013 1.00000 247 -1.9643 1.00000 248 -1.9541 1.00000 249 -1.9466 1.00000 250 -1.9398 1.00000 251 -1.9362 1.00000 252 -1.9230 1.00000 253 -1.9185 1.00000 254 -1.9128 1.00000 255 -1.8994 1.00000 256 -1.8939 1.00000 257 -1.8620 1.00000 258 -1.8509 1.00000 259 -1.8472 1.00000 260 -1.8388 1.00000 261 -1.8093 1.00000 262 -1.6205 1.00000 263 -1.6099 1.00000 264 -1.5519 1.00000 265 -1.5093 1.00000 266 -1.4977 1.00000 267 -1.4922 1.00000 268 -1.4492 1.00000 269 -1.4448 1.00000 270 -1.4403 1.00000 271 -1.4369 1.00000 272 -1.4362 1.00000 273 -1.4148 1.00000 274 -1.3396 1.00000 275 -1.3355 1.00000 276 -1.3219 1.00000 277 -1.2393 1.00000 278 -1.2338 1.00000 279 -1.2315 1.00000 280 -1.2265 1.00000 281 -1.2247 1.00000 282 -1.2220 1.00000 283 -1.2094 1.00000 284 -1.1989 1.00000 285 -1.1710 1.00000 286 -1.1057 1.00000 287 -1.0948 1.00000 288 -1.0793 1.00000 289 -1.0743 1.00000 290 -1.0702 1.00000 291 -1.0675 1.00000 292 -1.0649 1.00000 293 -1.0591 1.00000 294 -1.0543 1.00000 295 -1.0496 1.00000 296 -1.0457 1.00000 297 -1.0311 1.00000 298 -1.0296 1.00000 299 -1.0230 1.00000 300 -1.0144 1.00000 301 -0.9655 1.00000 302 -0.9564 1.00000 303 -0.9180 1.00000 304 -0.8620 1.00000 305 -0.7799 1.00000 306 -0.7716 1.00000 307 -0.7697 1.00000 308 -0.7618 1.00000 309 -0.7574 1.00000 310 -0.7417 1.00000 311 -0.6615 1.00000 312 -0.6581 1.00000 313 -0.6534 1.00000 314 -0.5883 1.00000 315 -0.5834 1.00000 316 -0.5815 1.00000 317 -0.5795 1.00000 318 -0.5732 1.00000 319 -0.5629 1.00000 320 -0.5500 1.00000 321 -0.5413 1.00000 322 -0.5363 1.00000 323 -0.4923 1.00000 324 -0.4817 1.00000 325 -0.4801 1.00000 326 -0.4778 1.00000 327 -0.4724 1.00000 328 -0.4702 1.00000 329 -0.4363 1.00000 330 -0.4315 1.00000 331 -0.4284 1.00000 332 -0.4237 1.00001 333 -0.4200 1.00001 334 -0.4185 1.00001 335 -0.4149 1.00002 336 -0.4115 1.00003 337 -0.4073 1.00005 338 -0.4006 1.00011 339 -0.3961 1.00018 340 -0.3871 1.00046 341 -0.3774 1.00115 342 -0.3583 1.00533 343 -0.3086 1.03376 344 -0.1435 -0.00433 345 -0.1391 -0.00311 346 -0.1339 -0.00205 347 -0.1295 -0.00141 348 -0.1228 -0.00077 349 -0.1157 -0.00039 350 -0.0861 -0.00001 351 -0.0815 -0.00001 352 -0.0773 -0.00000 353 0.2009 -0.00000 354 0.2037 -0.00000 355 0.2113 -0.00000 356 0.2135 -0.00000 357 0.2170 -0.00000 358 0.2200 -0.00000 359 0.4281 -0.00000 360 0.4347 -0.00000 361 0.4397 -0.00000 362 0.4432 -0.00000 363 0.4463 -0.00000 364 0.4494 -0.00000 365 0.5427 -0.00000 366 0.5659 -0.00000 367 0.5967 -0.00000 368 0.9590 -0.00000 369 0.9960 -0.00000 370 1.0689 -0.00000 371 1.4246 0.00000 372 1.4696 0.00000 373 1.4814 0.00000 374 1.4909 0.00000 375 1.5082 0.00000 376 1.5741 0.00000 377 2.3023 0.00000 378 2.5104 0.00000 379 2.5720 0.00000 380 2.5869 0.00000 381 2.6589 0.00000 382 2.7240 0.00000 383 2.7697 0.00000 384 3.0543 0.00000 385 3.0563 0.00000 386 3.0641 0.00000 387 3.5211 0.00000 388 3.5301 0.00000 389 3.5404 0.00000 390 3.7101 0.00000 391 3.7493 0.00000 392 3.7694 0.00000 393 3.7751 0.00000 394 3.7973 0.00000 395 3.8404 0.00000 396 3.9833 0.00000 397 4.0013 0.00000 398 4.0290 0.00000 399 4.3857 0.00000 400 4.4007 0.00000 401 4.4259 0.00000 402 4.6581 0.00000 403 4.6899 0.00000 404 4.7048 0.00000 405 4.8451 0.00000 406 5.0596 0.00000 407 5.2975 0.00000 408 5.3358 0.00000 409 5.4077 0.00000 410 5.4412 0.00000 411 5.4895 0.00000 412 5.5892 0.00000 413 5.7069 0.00000 414 5.7362 0.00000 415 5.7704 0.00000 416 5.8036 0.00000 417 5.8307 0.00000 418 5.8499 0.00000 419 5.9406 0.00000 420 5.9918 0.00000 421 6.0123 0.00000 422 6.0909 0.00000 423 6.1774 0.00000 424 6.2322 0.00000 425 6.2810 0.00000 426 6.3246 0.00000 427 6.4084 0.00000 428 6.4181 0.00000 429 6.4380 0.00000 430 6.4586 0.00000 431 6.4773 0.00000 432 6.5263 0.00000 433 6.5540 0.00000 434 6.6026 0.00000 435 6.6274 0.00000 436 6.6660 0.00000 437 6.7122 0.00000 438 6.8420 0.00000 439 6.9288 0.00000 440 6.9704 0.00000 441 6.9931 0.00000 442 7.0133 0.00000 443 7.1523 0.00000 444 7.3432 0.00000 445 7.3709 0.00000 446 7.4254 0.00000 447 7.4778 0.00000 448 7.5811 0.00000 Fermi energy: -0.2523051727 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8675 1.00000 2 -21.4853 1.00000 3 -20.9991 1.00000 4 -19.4511 1.00000 5 -12.0270 1.00000 6 -9.8486 1.00000 7 -9.5648 1.00000 8 -9.0417 1.00000 9 -8.4898 1.00000 10 -8.0115 1.00000 11 -8.0093 1.00000 12 -8.0074 1.00000 13 -8.0065 1.00000 14 -8.0043 1.00000 15 -7.9983 1.00000 16 -7.4890 1.00000 17 -7.3457 1.00000 18 -7.3142 1.00000 19 -7.0793 1.00000 20 -7.0784 1.00000 21 -7.0737 1.00000 22 -7.0454 1.00000 23 -6.9428 1.00000 24 -6.9354 1.00000 25 -6.9337 1.00000 26 -6.9281 1.00000 27 -6.9199 1.00000 28 -6.9168 1.00000 29 -6.9158 1.00000 30 -6.9134 1.00000 31 -6.9107 1.00000 32 -6.4737 1.00000 33 -6.4727 1.00000 34 -6.4713 1.00000 35 -6.2127 1.00000 36 -6.1779 1.00000 37 -6.1736 1.00000 38 -6.1729 1.00000 39 -6.1692 1.00000 40 -6.1686 1.00000 41 -6.1656 1.00000 42 -6.1637 1.00000 43 -6.1625 1.00000 44 -6.1603 1.00000 45 -6.1599 1.00000 46 -6.1561 1.00000 47 -6.1537 1.00000 48 -6.1494 1.00000 49 -6.1475 1.00000 50 -6.0777 1.00000 51 -6.0705 1.00000 52 -6.0665 1.00000 53 -6.0096 1.00000 54 -6.0070 1.00000 55 -6.0035 1.00000 56 -6.0005 1.00000 57 -5.9977 1.00000 58 -5.9936 1.00000 59 -5.8887 1.00000 60 -5.8691 1.00000 61 -5.8144 1.00000 62 -5.8102 1.00000 63 -5.8085 1.00000 64 -5.7977 1.00000 65 -5.7663 1.00000 66 -5.6900 1.00000 67 -5.6851 1.00000 68 -5.6821 1.00000 69 -5.6806 1.00000 70 -5.6750 1.00000 71 -5.6746 1.00000 72 -5.4714 1.00000 73 -5.3401 1.00000 74 -5.3356 1.00000 75 -5.3325 1.00000 76 -5.3300 1.00000 77 -5.3290 1.00000 78 -5.3152 1.00000 79 -5.2465 1.00000 80 -5.2389 1.00000 81 -5.2093 1.00000 82 -5.1840 1.00000 83 -5.1797 1.00000 84 -5.1718 1.00000 85 -5.1693 1.00000 86 -5.1686 1.00000 87 -5.1552 1.00000 88 -5.1357 1.00000 89 -5.1315 1.00000 90 -5.1292 1.00000 91 -5.1272 1.00000 92 -5.1262 1.00000 93 -5.1100 1.00000 94 -4.7425 1.00000 95 -4.7356 1.00000 96 -4.7328 1.00000 97 -4.7199 1.00000 98 -4.7171 1.00000 99 -4.7125 1.00000 100 -4.6814 1.00000 101 -4.6724 1.00000 102 -4.6673 1.00000 103 -4.6662 1.00000 104 -4.6631 1.00000 105 -4.6584 1.00000 106 -4.6580 1.00000 107 -4.6569 1.00000 108 -4.6559 1.00000 109 -4.6537 1.00000 110 -4.6498 1.00000 111 -4.6269 1.00000 112 -4.5578 1.00000 113 -4.5324 1.00000 114 -4.5293 1.00000 115 -4.5261 1.00000 116 -4.5234 1.00000 117 -4.5224 1.00000 118 -4.5028 1.00000 119 -4.2657 1.00000 120 -4.2455 1.00000 121 -4.2420 1.00000 122 -4.2375 1.00000 123 -4.2336 1.00000 124 -4.2298 1.00000 125 -4.2218 1.00000 126 -4.2183 1.00000 127 -4.2105 1.00000 128 -4.1596 1.00000 129 -4.1548 1.00000 130 -4.1404 1.00000 131 -4.1118 1.00000 132 -4.0932 1.00000 133 -4.0895 1.00000 134 -4.0776 1.00000 135 -4.0743 1.00000 136 -4.0722 1.00000 137 -4.0705 1.00000 138 -3.9480 1.00000 139 -3.9392 1.00000 140 -3.9369 1.00000 141 -3.9350 1.00000 142 -3.9304 1.00000 143 -3.9228 1.00000 144 -3.9173 1.00000 145 -3.9134 1.00000 146 -3.9119 1.00000 147 -3.8326 1.00000 148 -3.8021 1.00000 149 -3.7996 1.00000 150 -3.7181 1.00000 151 -3.7082 1.00000 152 -3.7010 1.00000 153 -3.7000 1.00000 154 -3.6941 1.00000 155 -3.6899 1.00000 156 -3.6121 1.00000 157 -3.6086 1.00000 158 -3.5959 1.00000 159 -3.5486 1.00000 160 -3.4531 1.00000 161 -3.4510 1.00000 162 -3.4483 1.00000 163 -3.4454 1.00000 164 -3.4405 1.00000 165 -3.4380 1.00000 166 -3.3736 1.00000 167 -3.3444 1.00000 168 -3.3437 1.00000 169 -3.3394 1.00000 170 -3.3339 1.00000 171 -3.3296 1.00000 172 -3.3227 1.00000 173 -3.3079 1.00000 174 -3.2916 1.00000 175 -3.2727 1.00000 176 -3.2672 1.00000 177 -3.2579 1.00000 178 -3.2548 1.00000 179 -3.2542 1.00000 180 -3.2510 1.00000 181 -3.2495 1.00000 182 -3.2465 1.00000 183 -3.2448 1.00000 184 -3.2412 1.00000 185 -3.2392 1.00000 186 -3.2354 1.00000 187 -3.2334 1.00000 188 -3.2286 1.00000 189 -3.2239 1.00000 190 -3.2181 1.00000 191 -3.2172 1.00000 192 -3.2145 1.00000 193 -3.2070 1.00000 194 -3.1306 1.00000 195 -3.1157 1.00000 196 -3.1105 1.00000 197 -3.1049 1.00000 198 -3.1009 1.00000 199 -3.0887 1.00000 200 -3.0765 1.00000 201 -3.0555 1.00000 202 -3.0466 1.00000 203 -3.0384 1.00000 204 -3.0345 1.00000 205 -3.0202 1.00000 206 -2.9907 1.00000 207 -2.9651 1.00000 208 -2.9534 1.00000 209 -2.9464 1.00000 210 -2.9429 1.00000 211 -2.9262 1.00000 212 -2.9168 1.00000 213 -2.9158 1.00000 214 -2.8969 1.00000 215 -2.7792 1.00000 216 -2.5474 1.00000 217 -2.5463 1.00000 218 -2.5398 1.00000 219 -2.5349 1.00000 220 -2.5312 1.00000 221 -2.5285 1.00000 222 -2.5198 1.00000 223 -2.4864 1.00000 224 -2.4830 1.00000 225 -2.4760 1.00000 226 -2.4751 1.00000 227 -2.4721 1.00000 228 -2.4641 1.00000 229 -2.4234 1.00000 230 -2.4154 1.00000 231 -2.4096 1.00000 232 -2.3654 1.00000 233 -2.3614 1.00000 234 -2.3244 1.00000 235 -2.2782 1.00000 236 -2.2745 1.00000 237 -2.2689 1.00000 238 -2.2667 1.00000 239 -2.2639 1.00000 240 -2.2595 1.00000 241 -2.2553 1.00000 242 -2.1862 1.00000 243 -2.1800 1.00000 244 -2.1719 1.00000 245 -2.1604 1.00000 246 -2.1410 1.00000 247 -2.0844 1.00000 248 -1.9516 1.00000 249 -1.9023 1.00000 250 -1.8903 1.00000 251 -1.8842 1.00000 252 -1.8782 1.00000 253 -1.8780 1.00000 254 -1.8741 1.00000 255 -1.8420 1.00000 256 -1.8157 1.00000 257 -1.8066 1.00000 258 -1.8037 1.00000 259 -1.7966 1.00000 260 -1.7942 1.00000 261 -1.7918 1.00000 262 -1.7855 1.00000 263 -1.7660 1.00000 264 -1.7640 1.00000 265 -1.7600 1.00000 266 -1.7575 1.00000 267 -1.7567 1.00000 268 -1.7467 1.00000 269 -1.5966 1.00000 270 -1.5912 1.00000 271 -1.5865 1.00000 272 -1.5802 1.00000 273 -1.5775 1.00000 274 -1.5726 1.00000 275 -1.5277 1.00000 276 -1.5198 1.00000 277 -1.5186 1.00000 278 -1.5120 1.00000 279 -1.5031 1.00000 280 -1.4837 1.00000 281 -1.4722 1.00000 282 -1.4647 1.00000 283 -1.4638 1.00000 284 -1.4562 1.00000 285 -1.4489 1.00000 286 -1.4400 1.00000 287 -1.4271 1.00000 288 -1.3329 1.00000 289 -1.3147 1.00000 290 -1.3139 1.00000 291 -1.3064 1.00000 292 -1.3034 1.00000 293 -1.2951 1.00000 294 -1.2889 1.00000 295 -1.1977 1.00000 296 -1.1930 1.00000 297 -1.1886 1.00000 298 -1.0261 1.00000 299 -1.0042 1.00000 300 -0.9881 1.00000 301 -0.7952 1.00000 302 -0.7871 1.00000 303 -0.7852 1.00000 304 -0.7836 1.00000 305 -0.7789 1.00000 306 -0.7786 1.00000 307 -0.7205 1.00000 308 -0.7161 1.00000 309 -0.6434 1.00000 310 -0.5981 1.00000 311 -0.5933 1.00000 312 -0.5876 1.00000 313 -0.5815 1.00000 314 -0.5698 1.00000 315 -0.5298 1.00000 316 -0.4722 1.00000 317 -0.4603 1.00000 318 -0.4337 1.00000 319 -0.3857 1.00053 320 -0.3831 1.00068 321 -0.3807 1.00085 322 -0.2819 0.91651 323 -0.2630 0.67693 324 -0.2244 0.10009 325 -0.2222 0.07943 326 -0.2178 0.04356 327 -0.2153 0.02719 328 -0.2121 0.00904 329 -0.2109 0.00293 330 -0.2069 -0.01283 331 -0.2040 -0.02113 332 -0.2006 -0.02824 333 -0.1966 -0.03324 334 -0.1934 -0.03510 335 -0.1844 -0.03317 336 -0.1501 -0.00692 337 -0.1487 -0.00629 338 -0.1440 -0.00451 339 -0.0183 -0.00000 340 0.0075 -0.00000 341 0.0144 -0.00000 342 0.0184 -0.00000 343 0.0275 -0.00000 344 0.0293 -0.00000 345 0.0309 -0.00000 346 0.0380 -0.00000 347 0.0450 -0.00000 348 0.0486 -0.00000 349 0.0519 -0.00000 350 0.0538 -0.00000 351 0.0593 -0.00000 352 0.0626 -0.00000 353 0.1412 -0.00000 354 0.3317 -0.00000 355 0.3350 -0.00000 356 0.3373 -0.00000 357 0.3612 -0.00000 358 0.3616 -0.00000 359 0.3636 -0.00000 360 0.4234 -0.00000 361 0.6840 -0.00000 362 0.7066 -0.00000 363 0.7403 -0.00000 364 1.8148 0.00000 365 1.8170 0.00000 366 1.8181 0.00000 367 1.8190 0.00000 368 1.8196 0.00000 369 1.8215 0.00000 370 1.9531 0.00000 371 2.0606 0.00000 372 2.1179 0.00000 373 2.1287 0.00000 374 2.1353 0.00000 375 2.1460 0.00000 376 2.1567 0.00000 377 2.1818 0.00000 378 2.2413 0.00000 379 2.3217 0.00000 380 2.3415 0.00000 381 2.3499 0.00000 382 2.3571 0.00000 383 2.3622 0.00000 384 2.4133 0.00000 385 2.4718 0.00000 386 2.4821 0.00000 387 2.5015 0.00000 388 2.5962 0.00000 389 2.8246 0.00000 390 2.8285 0.00000 391 2.8447 0.00000 392 3.4236 0.00000 393 3.4531 0.00000 394 3.4736 0.00000 395 3.4846 0.00000 396 3.5004 0.00000 397 3.5448 0.00000 398 4.1418 0.00000 399 4.4180 0.00000 400 4.4382 0.00000 401 4.4578 0.00000 402 4.5198 0.00000 403 4.5272 0.00000 404 4.8863 0.00000 405 5.1316 0.00000 406 5.2282 0.00000 407 5.2725 0.00000 408 5.3082 0.00000 409 5.3279 0.00000 410 5.3679 0.00000 411 5.3808 0.00000 412 5.5159 0.00000 413 5.6279 0.00000 414 5.7016 0.00000 415 5.7576 0.00000 416 5.7829 0.00000 417 5.8357 0.00000 418 5.8738 0.00000 419 5.8999 0.00000 420 5.9393 0.00000 421 6.0773 0.00000 422 6.1137 0.00000 423 6.2552 0.00000 424 6.3406 0.00000 425 6.3677 0.00000 426 6.3889 0.00000 427 6.4032 0.00000 428 6.4433 0.00000 429 6.5599 0.00000 430 6.6294 0.00000 431 6.7380 0.00000 432 6.8161 0.00000 433 6.8583 0.00000 434 6.8847 0.00000 435 6.9000 0.00000 436 6.9933 0.00000 437 7.0888 0.00000 438 7.1456 0.00000 439 7.1967 0.00000 440 7.2272 0.00000 441 7.2924 0.00000 442 7.3785 0.00000 443 7.3997 0.00000 444 7.4212 0.00000 445 7.4395 0.00000 446 7.4943 0.00000 447 7.5698 0.00000 448 8.7989 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.8674 1.00000 2 -21.4853 1.00000 3 -20.9990 1.00000 4 -19.4510 1.00000 5 -12.0270 1.00000 6 -9.6129 1.00000 7 -9.5569 1.00000 8 -9.0421 1.00000 9 -8.9224 1.00000 10 -8.3128 1.00000 11 -8.3114 1.00000 12 -8.2505 1.00000 13 -7.6213 1.00000 14 -7.4531 1.00000 15 -7.4218 1.00000 16 -7.4172 1.00000 17 -7.2934 1.00000 18 -7.1251 1.00000 19 -7.0955 1.00000 20 -7.0873 1.00000 21 -7.0816 1.00000 22 -7.0781 1.00000 23 -7.0370 1.00000 24 -6.9077 1.00000 25 -6.9036 1.00000 26 -6.8509 1.00000 27 -6.7497 1.00000 28 -6.7482 1.00000 29 -6.7133 1.00000 30 -6.6825 1.00000 31 -6.6799 1.00000 32 -6.5830 1.00000 33 -6.5788 1.00000 34 -6.5500 1.00000 35 -6.4679 1.00000 36 -6.4654 1.00000 37 -6.4601 1.00000 38 -6.3598 1.00000 39 -6.3488 1.00000 40 -6.3467 1.00000 41 -6.3231 1.00000 42 -6.3178 1.00000 43 -6.2151 1.00000 44 -6.2080 1.00000 45 -6.2021 1.00000 46 -6.1672 1.00000 47 -6.1155 1.00000 48 -6.1045 1.00000 49 -6.0370 1.00000 50 -6.0342 1.00000 51 -6.0187 1.00000 52 -6.0079 1.00000 53 -5.9915 1.00000 54 -5.9901 1.00000 55 -5.9798 1.00000 56 -5.9639 1.00000 57 -5.9602 1.00000 58 -5.9472 1.00000 59 -5.9431 1.00000 60 -5.9358 1.00000 61 -5.9302 1.00000 62 -5.9250 1.00000 63 -5.8668 1.00000 64 -5.8517 1.00000 65 -5.8175 1.00000 66 -5.7791 1.00000 67 -5.7729 1.00000 68 -5.7303 1.00000 69 -5.6916 1.00000 70 -5.6771 1.00000 71 -5.6101 1.00000 72 -5.6005 1.00000 73 -5.5902 1.00000 74 -5.5867 1.00000 75 -5.5192 1.00000 76 -5.5173 1.00000 77 -5.4596 1.00000 78 -5.3995 1.00000 79 -5.3814 1.00000 80 -5.2882 1.00000 81 -5.2773 1.00000 82 -5.2213 1.00000 83 -5.2178 1.00000 84 -5.1763 1.00000 85 -5.1609 1.00000 86 -5.1379 1.00000 87 -5.0713 1.00000 88 -5.0641 1.00000 89 -5.0480 1.00000 90 -5.0385 1.00000 91 -5.0060 1.00000 92 -4.9974 1.00000 93 -4.9824 1.00000 94 -4.9626 1.00000 95 -4.9342 1.00000 96 -4.8806 1.00000 97 -4.8743 1.00000 98 -4.8215 1.00000 99 -4.8131 1.00000 100 -4.7755 1.00000 101 -4.7680 1.00000 102 -4.7490 1.00000 103 -4.7428 1.00000 104 -4.7332 1.00000 105 -4.7013 1.00000 106 -4.6955 1.00000 107 -4.6286 1.00000 108 -4.6178 1.00000 109 -4.6057 1.00000 110 -4.5733 1.00000 111 -4.5577 1.00000 112 -4.5474 1.00000 113 -4.5323 1.00000 114 -4.4996 1.00000 115 -4.4932 1.00000 116 -4.4553 1.00000 117 -4.3632 1.00000 118 -4.3572 1.00000 119 -4.3426 1.00000 120 -4.3225 1.00000 121 -4.3113 1.00000 122 -4.2546 1.00000 123 -4.2488 1.00000 124 -4.1732 1.00000 125 -4.1651 1.00000 126 -4.1607 1.00000 127 -4.1481 1.00000 128 -4.1222 1.00000 129 -4.1153 1.00000 130 -4.0702 1.00000 131 -4.0596 1.00000 132 -4.0514 1.00000 133 -4.0489 1.00000 134 -4.0342 1.00000 135 -4.0111 1.00000 136 -3.9834 1.00000 137 -3.9781 1.00000 138 -3.9535 1.00000 139 -3.9501 1.00000 140 -3.9297 1.00000 141 -3.9253 1.00000 142 -3.8946 1.00000 143 -3.8742 1.00000 144 -3.8643 1.00000 145 -3.8195 1.00000 146 -3.7691 1.00000 147 -3.7675 1.00000 148 -3.7539 1.00000 149 -3.7489 1.00000 150 -3.7432 1.00000 151 -3.7318 1.00000 152 -3.7113 1.00000 153 -3.6897 1.00000 154 -3.6619 1.00000 155 -3.6518 1.00000 156 -3.6321 1.00000 157 -3.6215 1.00000 158 -3.6052 1.00000 159 -3.5900 1.00000 160 -3.5743 1.00000 161 -3.5450 1.00000 162 -3.5414 1.00000 163 -3.5376 1.00000 164 -3.5310 1.00000 165 -3.5235 1.00000 166 -3.5044 1.00000 167 -3.4877 1.00000 168 -3.4787 1.00000 169 -3.4616 1.00000 170 -3.4256 1.00000 171 -3.4210 1.00000 172 -3.4072 1.00000 173 -3.3945 1.00000 174 -3.3797 1.00000 175 -3.3743 1.00000 176 -3.3617 1.00000 177 -3.3569 1.00000 178 -3.3401 1.00000 179 -3.3360 1.00000 180 -3.3248 1.00000 181 -3.2863 1.00000 182 -3.2699 1.00000 183 -3.2571 1.00000 184 -3.2341 1.00000 185 -3.2268 1.00000 186 -3.2177 1.00000 187 -3.2096 1.00000 188 -3.2027 1.00000 189 -3.1845 1.00000 190 -3.1812 1.00000 191 -3.1753 1.00000 192 -3.1713 1.00000 193 -3.1549 1.00000 194 -3.1490 1.00000 195 -3.1419 1.00000 196 -3.1246 1.00000 197 -3.0848 1.00000 198 -3.0750 1.00000 199 -2.9956 1.00000 200 -2.9780 1.00000 201 -2.9549 1.00000 202 -2.9093 1.00000 203 -2.8920 1.00000 204 -2.8857 1.00000 205 -2.8726 1.00000 206 -2.8596 1.00000 207 -2.8339 1.00000 208 -2.7762 1.00000 209 -2.7656 1.00000 210 -2.7566 1.00000 211 -2.7507 1.00000 212 -2.7390 1.00000 213 -2.6508 1.00000 214 -2.6014 1.00000 215 -2.5896 1.00000 216 -2.5851 1.00000 217 -2.5755 1.00000 218 -2.5464 1.00000 219 -2.5192 1.00000 220 -2.4426 1.00000 221 -2.4265 1.00000 222 -2.4237 1.00000 223 -2.4184 1.00000 224 -2.4159 1.00000 225 -2.4094 1.00000 226 -2.4057 1.00000 227 -2.3904 1.00000 228 -2.3840 1.00000 229 -2.3787 1.00000 230 -2.3719 1.00000 231 -2.3470 1.00000 232 -2.3334 1.00000 233 -2.3111 1.00000 234 -2.3050 1.00000 235 -2.2846 1.00000 236 -2.2462 1.00000 237 -2.2172 1.00000 238 -2.2133 1.00000 239 -2.2026 1.00000 240 -2.1929 1.00000 241 -2.1627 1.00000 242 -2.1407 1.00000 243 -2.1319 1.00000 244 -2.0748 1.00000 245 -2.0324 1.00000 246 -2.0089 1.00000 247 -1.9946 1.00000 248 -1.9738 1.00000 249 -1.9677 1.00000 250 -1.9439 1.00000 251 -1.9357 1.00000 252 -1.9120 1.00000 253 -1.8521 1.00000 254 -1.8451 1.00000 255 -1.8253 1.00000 256 -1.8012 1.00000 257 -1.7529 1.00000 258 -1.7491 1.00000 259 -1.6629 1.00000 260 -1.6476 1.00000 261 -1.6425 1.00000 262 -1.6185 1.00000 263 -1.6165 1.00000 264 -1.6014 1.00000 265 -1.5999 1.00000 266 -1.5553 1.00000 267 -1.5454 1.00000 268 -1.4716 1.00000 269 -1.4610 1.00000 270 -1.4394 1.00000 271 -1.4339 1.00000 272 -1.4327 1.00000 273 -1.4179 1.00000 274 -1.3862 1.00000 275 -1.3771 1.00000 276 -1.3580 1.00000 277 -1.3531 1.00000 278 -1.3503 1.00000 279 -1.3456 1.00000 280 -1.3372 1.00000 281 -1.3174 1.00000 282 -1.3072 1.00000 283 -1.2984 1.00000 284 -1.2685 1.00000 285 -1.2519 1.00000 286 -1.2316 1.00000 287 -1.2198 1.00000 288 -1.1962 1.00000 289 -1.1865 1.00000 290 -1.1485 1.00000 291 -1.1435 1.00000 292 -1.1016 1.00000 293 -1.0860 1.00000 294 -1.0830 1.00000 295 -1.0799 1.00000 296 -1.0682 1.00000 297 -1.0471 1.00000 298 -0.9217 1.00000 299 -0.9170 1.00000 300 -0.8837 1.00000 301 -0.8713 1.00000 302 -0.8613 1.00000 303 -0.8544 1.00000 304 -0.8330 1.00000 305 -0.8083 1.00000 306 -0.7985 1.00000 307 -0.7527 1.00000 308 -0.7427 1.00000 309 -0.7256 1.00000 310 -0.6907 1.00000 311 -0.6808 1.00000 312 -0.6771 1.00000 313 -0.6717 1.00000 314 -0.6277 1.00000 315 -0.6162 1.00000 316 -0.6106 1.00000 317 -0.5708 1.00000 318 -0.5654 1.00000 319 -0.5552 1.00000 320 -0.5498 1.00000 321 -0.4998 1.00000 322 -0.4926 1.00000 323 -0.4627 1.00000 324 -0.4587 1.00000 325 -0.4409 1.00000 326 -0.4362 1.00000 327 -0.4319 1.00000 328 -0.4172 1.00002 329 -0.4149 1.00002 330 -0.3857 1.00053 331 -0.3794 1.00096 332 -0.3713 1.00195 333 -0.3682 1.00251 334 -0.3635 1.00363 335 -0.3504 1.00902 336 -0.3388 1.01725 337 -0.2632 0.67970 338 -0.2448 0.37473 339 -0.2398 0.29488 340 -0.2343 0.21548 341 -0.1873 -0.03467 342 -0.1820 -0.03156 343 -0.1759 -0.02642 344 -0.1688 -0.01990 345 -0.1651 -0.01670 346 -0.1598 -0.01259 347 -0.1364 -0.00251 348 -0.1329 -0.00188 349 -0.0075 -0.00000 350 0.0116 -0.00000 351 0.0259 -0.00000 352 0.0524 -0.00000 353 0.0553 -0.00000 354 0.0823 -0.00000 355 0.0892 -0.00000 356 0.0978 -0.00000 357 0.2911 -0.00000 358 0.4045 -0.00000 359 0.4270 -0.00000 360 0.4278 -0.00000 361 0.5324 -0.00000 362 0.5500 -0.00000 363 0.6082 -0.00000 364 0.6132 -0.00000 365 0.6651 -0.00000 366 1.2338 0.00000 367 1.3534 0.00000 368 1.3685 0.00000 369 1.4585 0.00000 370 1.5262 0.00000 371 1.6278 0.00000 372 1.6575 0.00000 373 1.7330 0.00000 374 1.7361 0.00000 375 1.8382 0.00000 376 1.8830 0.00000 377 2.0521 0.00000 378 2.0719 0.00000 379 2.2168 0.00000 380 2.2487 0.00000 381 2.4110 0.00000 382 2.7056 0.00000 383 2.7457 0.00000 384 2.7653 0.00000 385 2.7909 0.00000 386 2.9513 0.00000 387 3.0597 0.00000 388 3.2792 0.00000 389 3.2832 0.00000 390 3.3226 0.00000 391 3.3334 0.00000 392 3.7235 0.00000 393 3.7556 0.00000 394 3.8944 0.00000 395 3.9811 0.00000 396 4.0158 0.00000 397 4.0571 0.00000 398 4.0716 0.00000 399 4.2116 0.00000 400 4.2153 0.00000 401 4.8328 0.00000 402 4.9936 0.00000 403 5.0163 0.00000 404 5.0436 0.00000 405 5.1981 0.00000 406 5.2407 0.00000 407 5.3696 0.00000 408 5.3930 0.00000 409 5.4123 0.00000 410 5.4583 0.00000 411 5.4918 0.00000 412 5.5918 0.00000 413 5.6796 0.00000 414 5.7190 0.00000 415 5.7767 0.00000 416 5.8452 0.00000 417 5.8997 0.00000 418 5.9150 0.00000 419 5.9400 0.00000 420 5.9426 0.00000 421 5.9528 0.00000 422 5.9626 0.00000 423 5.9802 0.00000 424 6.0265 0.00000 425 6.0526 0.00000 426 6.1306 0.00000 427 6.2174 0.00000 428 6.3361 0.00000 429 6.4461 0.00000 430 6.4844 0.00000 431 6.5318 0.00000 432 6.6028 0.00000 433 6.6776 0.00000 434 6.7006 0.00000 435 6.7247 0.00000 436 6.7432 0.00000 437 6.7650 0.00000 438 6.8028 0.00000 439 6.8491 0.00000 440 6.8854 0.00000 441 6.9166 0.00000 442 6.9728 0.00000 443 7.0351 0.00000 444 7.0753 0.00000 445 7.1368 0.00000 446 7.2865 0.00000 447 7.7200 0.00000 448 8.3654 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.8674 1.00000 2 -21.4853 1.00000 3 -20.9991 1.00000 4 -19.4510 1.00000 5 -12.0270 1.00000 6 -9.6126 1.00000 7 -9.5571 1.00000 8 -9.0418 1.00000 9 -8.9225 1.00000 10 -8.3136 1.00000 11 -8.3113 1.00000 12 -8.2505 1.00000 13 -7.6203 1.00000 14 -7.4528 1.00000 15 -7.4230 1.00000 16 -7.4186 1.00000 17 -7.2912 1.00000 18 -7.1241 1.00000 19 -7.0954 1.00000 20 -7.0873 1.00000 21 -7.0830 1.00000 22 -7.0758 1.00000 23 -7.0379 1.00000 24 -6.9078 1.00000 25 -6.9046 1.00000 26 -6.8508 1.00000 27 -6.7499 1.00000 28 -6.7476 1.00000 29 -6.7124 1.00000 30 -6.6827 1.00000 31 -6.6810 1.00000 32 -6.5858 1.00000 33 -6.5776 1.00000 34 -6.5474 1.00000 35 -6.4674 1.00000 36 -6.4650 1.00000 37 -6.4590 1.00000 38 -6.3607 1.00000 39 -6.3479 1.00000 40 -6.3464 1.00000 41 -6.3215 1.00000 42 -6.3177 1.00000 43 -6.2149 1.00000 44 -6.2069 1.00000 45 -6.1948 1.00000 46 -6.1577 1.00000 47 -6.1220 1.00000 48 -6.1085 1.00000 49 -6.0423 1.00000 50 -6.0363 1.00000 51 -6.0241 1.00000 52 -6.0126 1.00000 53 -5.9965 1.00000 54 -5.9883 1.00000 55 -5.9743 1.00000 56 -5.9627 1.00000 57 -5.9565 1.00000 58 -5.9496 1.00000 59 -5.9425 1.00000 60 -5.9400 1.00000 61 -5.9300 1.00000 62 -5.9250 1.00000 63 -5.8654 1.00000 64 -5.8566 1.00000 65 -5.8232 1.00000 66 -5.7805 1.00000 67 -5.7755 1.00000 68 -5.7204 1.00000 69 -5.7006 1.00000 70 -5.6741 1.00000 71 -5.6149 1.00000 72 -5.6002 1.00000 73 -5.5916 1.00000 74 -5.5890 1.00000 75 -5.5215 1.00000 76 -5.5156 1.00000 77 -5.4681 1.00000 78 -5.4003 1.00000 79 -5.3744 1.00000 80 -5.2834 1.00000 81 -5.2688 1.00000 82 -5.2188 1.00000 83 -5.2143 1.00000 84 -5.1744 1.00000 85 -5.1689 1.00000 86 -5.1343 1.00000 87 -5.0714 1.00000 88 -5.0653 1.00000 89 -5.0444 1.00000 90 -5.0359 1.00000 91 -5.0008 1.00000 92 -4.9970 1.00000 93 -4.9794 1.00000 94 -4.9699 1.00000 95 -4.9325 1.00000 96 -4.8792 1.00000 97 -4.8724 1.00000 98 -4.8212 1.00000 99 -4.8117 1.00000 100 -4.7738 1.00000 101 -4.7705 1.00000 102 -4.7500 1.00000 103 -4.7387 1.00000 104 -4.7348 1.00000 105 -4.6997 1.00000 106 -4.6956 1.00000 107 -4.6249 1.00000 108 -4.6182 1.00000 109 -4.6003 1.00000 110 -4.5812 1.00000 111 -4.5669 1.00000 112 -4.5452 1.00000 113 -4.5204 1.00000 114 -4.4988 1.00000 115 -4.4930 1.00000 116 -4.4549 1.00000 117 -4.3647 1.00000 118 -4.3597 1.00000 119 -4.3462 1.00000 120 -4.3221 1.00000 121 -4.3157 1.00000 122 -4.2572 1.00000 123 -4.2440 1.00000 124 -4.1724 1.00000 125 -4.1656 1.00000 126 -4.1607 1.00000 127 -4.1460 1.00000 128 -4.1328 1.00000 129 -4.1215 1.00000 130 -4.0743 1.00000 131 -4.0645 1.00000 132 -4.0496 1.00000 133 -4.0471 1.00000 134 -4.0366 1.00000 135 -4.0073 1.00000 136 -3.9821 1.00000 137 -3.9765 1.00000 138 -3.9503 1.00000 139 -3.9491 1.00000 140 -3.9293 1.00000 141 -3.9232 1.00000 142 -3.8928 1.00000 143 -3.8706 1.00000 144 -3.8612 1.00000 145 -3.8251 1.00000 146 -3.7729 1.00000 147 -3.7610 1.00000 148 -3.7536 1.00000 149 -3.7482 1.00000 150 -3.7401 1.00000 151 -3.7321 1.00000 152 -3.7101 1.00000 153 -3.6980 1.00000 154 -3.6628 1.00000 155 -3.6556 1.00000 156 -3.6262 1.00000 157 -3.6224 1.00000 158 -3.6099 1.00000 159 -3.5926 1.00000 160 -3.5702 1.00000 161 -3.5433 1.00000 162 -3.5409 1.00000 163 -3.5364 1.00000 164 -3.5256 1.00000 165 -3.5206 1.00000 166 -3.4972 1.00000 167 -3.4870 1.00000 168 -3.4776 1.00000 169 -3.4580 1.00000 170 -3.4254 1.00000 171 -3.4189 1.00000 172 -3.4109 1.00000 173 -3.3897 1.00000 174 -3.3774 1.00000 175 -3.3738 1.00000 176 -3.3599 1.00000 177 -3.3508 1.00000 178 -3.3392 1.00000 179 -3.3320 1.00000 180 -3.3245 1.00000 181 -3.2902 1.00000 182 -3.2626 1.00000 183 -3.2543 1.00000 184 -3.2367 1.00000 185 -3.2331 1.00000 186 -3.2185 1.00000 187 -3.2097 1.00000 188 -3.1969 1.00000 189 -3.1922 1.00000 190 -3.1850 1.00000 191 -3.1791 1.00000 192 -3.1757 1.00000 193 -3.1573 1.00000 194 -3.1552 1.00000 195 -3.1416 1.00000 196 -3.1288 1.00000 197 -3.0988 1.00000 198 -3.0766 1.00000 199 -2.9960 1.00000 200 -2.9736 1.00000 201 -2.9557 1.00000 202 -2.9163 1.00000 203 -2.8891 1.00000 204 -2.8836 1.00000 205 -2.8687 1.00000 206 -2.8606 1.00000 207 -2.8334 1.00000 208 -2.7821 1.00000 209 -2.7652 1.00000 210 -2.7570 1.00000 211 -2.7486 1.00000 212 -2.7251 1.00000 213 -2.6390 1.00000 214 -2.6000 1.00000 215 -2.5914 1.00000 216 -2.5847 1.00000 217 -2.5788 1.00000 218 -2.5555 1.00000 219 -2.5324 1.00000 220 -2.4312 1.00000 221 -2.4294 1.00000 222 -2.4241 1.00000 223 -2.4195 1.00000 224 -2.4143 1.00000 225 -2.4116 1.00000 226 -2.4033 1.00000 227 -2.4022 1.00000 228 -2.3824 1.00000 229 -2.3741 1.00000 230 -2.3631 1.00000 231 -2.3428 1.00000 232 -2.3306 1.00000 233 -2.3186 1.00000 234 -2.3059 1.00000 235 -2.3026 1.00000 236 -2.2521 1.00000 237 -2.2160 1.00000 238 -2.2115 1.00000 239 -2.2029 1.00000 240 -2.1972 1.00000 241 -2.1517 1.00000 242 -2.1472 1.00000 243 -2.1246 1.00000 244 -2.0537 1.00000 245 -2.0317 1.00000 246 -2.0150 1.00000 247 -1.9929 1.00000 248 -1.9798 1.00000 249 -1.9753 1.00000 250 -1.9420 1.00000 251 -1.9336 1.00000 252 -1.9128 1.00000 253 -1.8514 1.00000 254 -1.8439 1.00000 255 -1.8241 1.00000 256 -1.8156 1.00000 257 -1.7535 1.00000 258 -1.7485 1.00000 259 -1.6612 1.00000 260 -1.6454 1.00000 261 -1.6426 1.00000 262 -1.6206 1.00000 263 -1.6143 1.00000 264 -1.6049 1.00000 265 -1.5990 1.00000 266 -1.5554 1.00000 267 -1.5434 1.00000 268 -1.4768 1.00000 269 -1.4556 1.00000 270 -1.4378 1.00000 271 -1.4362 1.00000 272 -1.4258 1.00000 273 -1.4132 1.00000 274 -1.3883 1.00000 275 -1.3757 1.00000 276 -1.3602 1.00000 277 -1.3536 1.00000 278 -1.3513 1.00000 279 -1.3473 1.00000 280 -1.3335 1.00000 281 -1.3168 1.00000 282 -1.3087 1.00000 283 -1.2910 1.00000 284 -1.2769 1.00000 285 -1.2525 1.00000 286 -1.2339 1.00000 287 -1.2210 1.00000 288 -1.2001 1.00000 289 -1.1906 1.00000 290 -1.1494 1.00000 291 -1.1438 1.00000 292 -1.1039 1.00000 293 -1.0891 1.00000 294 -1.0839 1.00000 295 -1.0735 1.00000 296 -1.0699 1.00000 297 -1.0403 1.00000 298 -0.9236 1.00000 299 -0.9187 1.00000 300 -0.8862 1.00000 301 -0.8700 1.00000 302 -0.8622 1.00000 303 -0.8563 1.00000 304 -0.8116 1.00000 305 -0.8071 1.00000 306 -0.8024 1.00000 307 -0.7522 1.00000 308 -0.7425 1.00000 309 -0.7275 1.00000 310 -0.6963 1.00000 311 -0.6823 1.00000 312 -0.6782 1.00000 313 -0.6605 1.00000 314 -0.6276 1.00000 315 -0.6155 1.00000 316 -0.6111 1.00000 317 -0.5727 1.00000 318 -0.5635 1.00000 319 -0.5588 1.00000 320 -0.5438 1.00000 321 -0.5021 1.00000 322 -0.4949 1.00000 323 -0.4656 1.00000 324 -0.4573 1.00000 325 -0.4396 1.00000 326 -0.4351 1.00000 327 -0.4310 1.00000 328 -0.4181 1.00001 329 -0.4132 1.00003 330 -0.3872 1.00046 331 -0.3775 1.00114 332 -0.3731 1.00168 333 -0.3685 1.00245 334 -0.3662 1.00295 335 -0.3557 1.00638 336 -0.3365 1.01927 337 -0.2678 0.74856 338 -0.2478 0.42440 339 -0.2412 0.31786 340 -0.2341 0.21352 341 -0.1891 -0.03523 342 -0.1831 -0.03231 343 -0.1752 -0.02578 344 -0.1710 -0.02187 345 -0.1674 -0.01865 346 -0.1622 -0.01436 347 -0.1362 -0.00246 348 -0.1331 -0.00192 349 -0.0179 -0.00000 350 0.0198 -0.00000 351 0.0269 -0.00000 352 0.0555 -0.00000 353 0.0596 -0.00000 354 0.0854 -0.00000 355 0.0904 -0.00000 356 0.0985 -0.00000 357 0.2962 -0.00000 358 0.4050 -0.00000 359 0.4264 -0.00000 360 0.4286 -0.00000 361 0.5196 -0.00000 362 0.5585 -0.00000 363 0.6064 -0.00000 364 0.6185 -0.00000 365 0.6760 -0.00000 366 1.2378 0.00000 367 1.3539 0.00000 368 1.3691 0.00000 369 1.4572 0.00000 370 1.5220 0.00000 371 1.6258 0.00000 372 1.6641 0.00000 373 1.7341 0.00000 374 1.7358 0.00000 375 1.8260 0.00000 376 1.8890 0.00000 377 2.0580 0.00000 378 2.0642 0.00000 379 2.2130 0.00000 380 2.2505 0.00000 381 2.4005 0.00000 382 2.6929 0.00000 383 2.7503 0.00000 384 2.7603 0.00000 385 2.8276 0.00000 386 2.9586 0.00000 387 3.0271 0.00000 388 3.2789 0.00000 389 3.2837 0.00000 390 3.3296 0.00000 391 3.3430 0.00000 392 3.6927 0.00000 393 3.7903 0.00000 394 3.8843 0.00000 395 3.9536 0.00000 396 4.0167 0.00000 397 4.0598 0.00000 398 4.0897 0.00000 399 4.1980 0.00000 400 4.2323 0.00000 401 4.8729 0.00000 402 4.9742 0.00000 403 5.0160 0.00000 404 5.0251 0.00000 405 5.2147 0.00000 406 5.2357 0.00000 407 5.3894 0.00000 408 5.3954 0.00000 409 5.4247 0.00000 410 5.4379 0.00000 411 5.5172 0.00000 412 5.5569 0.00000 413 5.6807 0.00000 414 5.7066 0.00000 415 5.7747 0.00000 416 5.8512 0.00000 417 5.8659 0.00000 418 5.9047 0.00000 419 5.9268 0.00000 420 5.9466 0.00000 421 5.9506 0.00000 422 5.9600 0.00000 423 5.9849 0.00000 424 6.0428 0.00000 425 6.0609 0.00000 426 6.1292 0.00000 427 6.2352 0.00000 428 6.3542 0.00000 429 6.4198 0.00000 430 6.4748 0.00000 431 6.5413 0.00000 432 6.6065 0.00000 433 6.6568 0.00000 434 6.7019 0.00000 435 6.7251 0.00000 436 6.7493 0.00000 437 6.7670 0.00000 438 6.8175 0.00000 439 6.8509 0.00000 440 6.8769 0.00000 441 6.9106 0.00000 442 6.9516 0.00000 443 7.0328 0.00000 444 7.1062 0.00000 445 7.1935 0.00000 446 7.2340 0.00000 447 7.5240 0.00000 448 8.5315 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.8674 1.00000 2 -21.4852 1.00000 3 -20.9990 1.00000 4 -19.4510 1.00000 5 -12.0270 1.00000 6 -9.6138 1.00000 7 -9.5563 1.00000 8 -9.0426 1.00000 9 -8.9221 1.00000 10 -8.3131 1.00000 11 -8.3102 1.00000 12 -8.2506 1.00000 13 -7.6230 1.00000 14 -7.4493 1.00000 15 -7.4198 1.00000 16 -7.4164 1.00000 17 -7.2970 1.00000 18 -7.1237 1.00000 19 -7.0957 1.00000 20 -7.0908 1.00000 21 -7.0881 1.00000 22 -7.0782 1.00000 23 -7.0368 1.00000 24 -6.9059 1.00000 25 -6.9028 1.00000 26 -6.8508 1.00000 27 -6.7495 1.00000 28 -6.7485 1.00000 29 -6.7102 1.00000 30 -6.6805 1.00000 31 -6.6788 1.00000 32 -6.5850 1.00000 33 -6.5805 1.00000 34 -6.5493 1.00000 35 -6.4686 1.00000 36 -6.4653 1.00000 37 -6.4614 1.00000 38 -6.3583 1.00000 39 -6.3500 1.00000 40 -6.3474 1.00000 41 -6.3221 1.00000 42 -6.3194 1.00000 43 -6.2138 1.00000 44 -6.2111 1.00000 45 -6.1968 1.00000 46 -6.1592 1.00000 47 -6.1247 1.00000 48 -6.1023 1.00000 49 -6.0358 1.00000 50 -6.0318 1.00000 51 -6.0217 1.00000 52 -6.0068 1.00000 53 -5.9962 1.00000 54 -5.9886 1.00000 55 -5.9735 1.00000 56 -5.9650 1.00000 57 -5.9534 1.00000 58 -5.9440 1.00000 59 -5.9434 1.00000 60 -5.9366 1.00000 61 -5.9300 1.00000 62 -5.9256 1.00000 63 -5.8638 1.00000 64 -5.8584 1.00000 65 -5.8234 1.00000 66 -5.7807 1.00000 67 -5.7752 1.00000 68 -5.7179 1.00000 69 -5.6999 1.00000 70 -5.6775 1.00000 71 -5.6139 1.00000 72 -5.5995 1.00000 73 -5.5902 1.00000 74 -5.5874 1.00000 75 -5.5239 1.00000 76 -5.5198 1.00000 77 -5.4667 1.00000 78 -5.3966 1.00000 79 -5.3721 1.00000 80 -5.2858 1.00000 81 -5.2651 1.00000 82 -5.2216 1.00000 83 -5.2172 1.00000 84 -5.1704 1.00000 85 -5.1684 1.00000 86 -5.1408 1.00000 87 -5.0709 1.00000 88 -5.0597 1.00000 89 -5.0493 1.00000 90 -5.0393 1.00000 91 -5.0066 1.00000 92 -4.9998 1.00000 93 -4.9742 1.00000 94 -4.9678 1.00000 95 -4.9413 1.00000 96 -4.8810 1.00000 97 -4.8733 1.00000 98 -4.8206 1.00000 99 -4.8111 1.00000 100 -4.7748 1.00000 101 -4.7650 1.00000 102 -4.7481 1.00000 103 -4.7365 1.00000 104 -4.7333 1.00000 105 -4.7065 1.00000 106 -4.7002 1.00000 107 -4.6235 1.00000 108 -4.6142 1.00000 109 -4.5913 1.00000 110 -4.5855 1.00000 111 -4.5769 1.00000 112 -4.5410 1.00000 113 -4.5238 1.00000 114 -4.5001 1.00000 115 -4.4987 1.00000 116 -4.4532 1.00000 117 -4.3709 1.00000 118 -4.3640 1.00000 119 -4.3588 1.00000 120 -4.3168 1.00000 121 -4.3123 1.00000 122 -4.2465 1.00000 123 -4.2285 1.00000 124 -4.1768 1.00000 125 -4.1583 1.00000 126 -4.1549 1.00000 127 -4.1414 1.00000 128 -4.1229 1.00000 129 -4.1193 1.00000 130 -4.0714 1.00000 131 -4.0534 1.00000 132 -4.0492 1.00000 133 -4.0394 1.00000 134 -4.0310 1.00000 135 -3.9933 1.00000 136 -3.9856 1.00000 137 -3.9801 1.00000 138 -3.9643 1.00000 139 -3.9571 1.00000 140 -3.9391 1.00000 141 -3.9336 1.00000 142 -3.8946 1.00000 143 -3.8799 1.00000 144 -3.8592 1.00000 145 -3.8196 1.00000 146 -3.7656 1.00000 147 -3.7584 1.00000 148 -3.7543 1.00000 149 -3.7434 1.00000 150 -3.7408 1.00000 151 -3.7310 1.00000 152 -3.7102 1.00000 153 -3.6775 1.00000 154 -3.6608 1.00000 155 -3.6515 1.00000 156 -3.6386 1.00000 157 -3.6313 1.00000 158 -3.5979 1.00000 159 -3.5899 1.00000 160 -3.5760 1.00000 161 -3.5555 1.00000 162 -3.5538 1.00000 163 -3.5427 1.00000 164 -3.5370 1.00000 165 -3.5309 1.00000 166 -3.5099 1.00000 167 -3.5020 1.00000 168 -3.4809 1.00000 169 -3.4722 1.00000 170 -3.4331 1.00000 171 -3.4221 1.00000 172 -3.4056 1.00000 173 -3.3986 1.00000 174 -3.3923 1.00000 175 -3.3845 1.00000 176 -3.3726 1.00000 177 -3.3680 1.00000 178 -3.3443 1.00000 179 -3.3365 1.00000 180 -3.3327 1.00000 181 -3.2803 1.00000 182 -3.2711 1.00000 183 -3.2600 1.00000 184 -3.2344 1.00000 185 -3.2245 1.00000 186 -3.2173 1.00000 187 -3.2086 1.00000 188 -3.1840 1.00000 189 -3.1817 1.00000 190 -3.1761 1.00000 191 -3.1644 1.00000 192 -3.1540 1.00000 193 -3.1494 1.00000 194 -3.1472 1.00000 195 -3.1398 1.00000 196 -3.1264 1.00000 197 -3.0768 1.00000 198 -3.0727 1.00000 199 -2.9886 1.00000 200 -2.9777 1.00000 201 -2.9737 1.00000 202 -2.9023 1.00000 203 -2.8890 1.00000 204 -2.8858 1.00000 205 -2.8674 1.00000 206 -2.8632 1.00000 207 -2.8263 1.00000 208 -2.7752 1.00000 209 -2.7644 1.00000 210 -2.7618 1.00000 211 -2.7524 1.00000 212 -2.7281 1.00000 213 -2.6457 1.00000 214 -2.5999 1.00000 215 -2.5962 1.00000 216 -2.5858 1.00000 217 -2.5792 1.00000 218 -2.5569 1.00000 219 -2.5208 1.00000 220 -2.4338 1.00000 221 -2.4285 1.00000 222 -2.4271 1.00000 223 -2.4221 1.00000 224 -2.4125 1.00000 225 -2.4110 1.00000 226 -2.4027 1.00000 227 -2.3966 1.00000 228 -2.3905 1.00000 229 -2.3832 1.00000 230 -2.3593 1.00000 231 -2.3463 1.00000 232 -2.3270 1.00000 233 -2.3093 1.00000 234 -2.3019 1.00000 235 -2.2896 1.00000 236 -2.2494 1.00000 237 -2.2210 1.00000 238 -2.2164 1.00000 239 -2.1976 1.00000 240 -2.1940 1.00000 241 -2.1587 1.00000 242 -2.1353 1.00000 243 -2.1239 1.00000 244 -2.0542 1.00000 245 -2.0379 1.00000 246 -2.0094 1.00000 247 -2.0055 1.00000 248 -1.9591 1.00000 249 -1.9572 1.00000 250 -1.9524 1.00000 251 -1.9471 1.00000 252 -1.9145 1.00000 253 -1.8498 1.00000 254 -1.8439 1.00000 255 -1.8276 1.00000 256 -1.8099 1.00000 257 -1.7491 1.00000 258 -1.7472 1.00000 259 -1.6598 1.00000 260 -1.6557 1.00000 261 -1.6496 1.00000 262 -1.6206 1.00000 263 -1.6166 1.00000 264 -1.5996 1.00000 265 -1.5973 1.00000 266 -1.5556 1.00000 267 -1.5432 1.00000 268 -1.4708 1.00000 269 -1.4549 1.00000 270 -1.4453 1.00000 271 -1.4360 1.00000 272 -1.4332 1.00000 273 -1.4244 1.00000 274 -1.3819 1.00000 275 -1.3778 1.00000 276 -1.3634 1.00000 277 -1.3526 1.00000 278 -1.3499 1.00000 279 -1.3453 1.00000 280 -1.3335 1.00000 281 -1.3172 1.00000 282 -1.3032 1.00000 283 -1.2965 1.00000 284 -1.2731 1.00000 285 -1.2524 1.00000 286 -1.2370 1.00000 287 -1.2208 1.00000 288 -1.1997 1.00000 289 -1.1768 1.00000 290 -1.1464 1.00000 291 -1.1426 1.00000 292 -1.0994 1.00000 293 -1.0883 1.00000 294 -1.0815 1.00000 295 -1.0747 1.00000 296 -1.0689 1.00000 297 -1.0527 1.00000 298 -0.9211 1.00000 299 -0.9177 1.00000 300 -0.8920 1.00000 301 -0.8722 1.00000 302 -0.8623 1.00000 303 -0.8584 1.00000 304 -0.8238 1.00000 305 -0.8117 1.00000 306 -0.7969 1.00000 307 -0.7552 1.00000 308 -0.7446 1.00000 309 -0.7228 1.00000 310 -0.6982 1.00000 311 -0.6805 1.00000 312 -0.6781 1.00000 313 -0.6607 1.00000 314 -0.6287 1.00000 315 -0.6149 1.00000 316 -0.6109 1.00000 317 -0.5686 1.00000 318 -0.5633 1.00000 319 -0.5571 1.00000 320 -0.5496 1.00000 321 -0.5037 1.00000 322 -0.4969 1.00000 323 -0.4628 1.00000 324 -0.4599 1.00000 325 -0.4418 1.00000 326 -0.4394 1.00000 327 -0.4325 1.00000 328 -0.4227 1.00001 329 -0.4132 1.00003 330 -0.3833 1.00067 331 -0.3792 1.00097 332 -0.3702 1.00213 333 -0.3679 1.00257 334 -0.3537 1.00730 335 -0.3485 1.01013 336 -0.3312 1.02406 337 -0.2541 0.52954 338 -0.2396 0.29292 339 -0.2341 0.21317 340 -0.2283 0.14089 341 -0.1847 -0.03336 342 -0.1762 -0.02668 343 -0.1698 -0.02075 344 -0.1671 -0.01838 345 -0.1631 -0.01503 346 -0.1594 -0.01228 347 -0.1358 -0.00239 348 -0.1329 -0.00188 349 -0.0037 -0.00000 350 0.0157 -0.00000 351 0.0263 -0.00000 352 0.0452 -0.00000 353 0.0478 -0.00000 354 0.0791 -0.00000 355 0.0832 -0.00000 356 0.0976 -0.00000 357 0.2892 -0.00000 358 0.4102 -0.00000 359 0.4265 -0.00000 360 0.4272 -0.00000 361 0.5157 -0.00000 362 0.5530 -0.00000 363 0.6068 -0.00000 364 0.6156 -0.00000 365 0.6693 -0.00000 366 1.2271 0.00000 367 1.3616 0.00000 368 1.3733 0.00000 369 1.4410 0.00000 370 1.5177 0.00000 371 1.6213 0.00000 372 1.6707 0.00000 373 1.7329 0.00000 374 1.7368 0.00000 375 1.8384 0.00000 376 1.9131 0.00000 377 2.0546 0.00000 378 2.0610 0.00000 379 2.2358 0.00000 380 2.2433 0.00000 381 2.3718 0.00000 382 2.7051 0.00000 383 2.7449 0.00000 384 2.7623 0.00000 385 2.7869 0.00000 386 2.9648 0.00000 387 3.0404 0.00000 388 3.2815 0.00000 389 3.2859 0.00000 390 3.3040 0.00000 391 3.3349 0.00000 392 3.7322 0.00000 393 3.7665 0.00000 394 3.8798 0.00000 395 3.9460 0.00000 396 4.0075 0.00000 397 4.0558 0.00000 398 4.0665 0.00000 399 4.2072 0.00000 400 4.2358 0.00000 401 4.9125 0.00000 402 4.9809 0.00000 403 5.0177 0.00000 404 5.0224 0.00000 405 5.1970 0.00000 406 5.2519 0.00000 407 5.3592 0.00000 408 5.3972 0.00000 409 5.4153 0.00000 410 5.4599 0.00000 411 5.5023 0.00000 412 5.6284 0.00000 413 5.6999 0.00000 414 5.7105 0.00000 415 5.7499 0.00000 416 5.8149 0.00000 417 5.8825 0.00000 418 5.9054 0.00000 419 5.9386 0.00000 420 5.9428 0.00000 421 5.9528 0.00000 422 5.9622 0.00000 423 5.9968 0.00000 424 6.0289 0.00000 425 6.0553 0.00000 426 6.0721 0.00000 427 6.2526 0.00000 428 6.3294 0.00000 429 6.4259 0.00000 430 6.5006 0.00000 431 6.5616 0.00000 432 6.6352 0.00000 433 6.6652 0.00000 434 6.7080 0.00000 435 6.7267 0.00000 436 6.7423 0.00000 437 6.7680 0.00000 438 6.8048 0.00000 439 6.8228 0.00000 440 6.8825 0.00000 441 6.8994 0.00000 442 6.9233 0.00000 443 7.0257 0.00000 444 7.0649 0.00000 445 7.1518 0.00000 446 7.2661 0.00000 447 7.3339 0.00000 448 8.4368 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.8674 1.00000 2 -21.4853 1.00000 3 -20.9991 1.00000 4 -19.4511 1.00000 5 -12.0270 1.00000 6 -9.5685 1.00000 7 -9.1443 1.00000 8 -9.1377 1.00000 9 -9.1325 1.00000 10 -9.0394 1.00000 11 -7.8237 1.00000 12 -7.8025 1.00000 13 -7.7964 1.00000 14 -7.4507 1.00000 15 -7.4401 1.00000 16 -7.4379 1.00000 17 -7.4201 1.00000 18 -7.0462 1.00000 19 -6.9774 1.00000 20 -6.9695 1.00000 21 -6.9660 1.00000 22 -6.9591 1.00000 23 -6.9585 1.00000 24 -6.9570 1.00000 25 -6.7061 1.00000 26 -6.6845 1.00000 27 -6.6795 1.00000 28 -6.6711 1.00000 29 -6.6666 1.00000 30 -6.6647 1.00000 31 -6.6098 1.00000 32 -6.6058 1.00000 33 -6.6021 1.00000 34 -6.6005 1.00000 35 -6.5965 1.00000 36 -6.5951 1.00000 37 -6.4718 1.00000 38 -6.4632 1.00000 39 -6.4582 1.00000 40 -6.4532 1.00000 41 -6.4512 1.00000 42 -6.4454 1.00000 43 -6.4044 1.00000 44 -6.4021 1.00000 45 -6.3952 1.00000 46 -6.1613 1.00000 47 -6.1592 1.00000 48 -6.1566 1.00000 49 -6.1555 1.00000 50 -6.1522 1.00000 51 -6.1499 1.00000 52 -6.0379 1.00000 53 -6.0296 1.00000 54 -6.0270 1.00000 55 -5.9986 1.00000 56 -5.9706 1.00000 57 -5.9653 1.00000 58 -5.9614 1.00000 59 -5.9585 1.00000 60 -5.9565 1.00000 61 -5.8486 1.00000 62 -5.7302 1.00000 63 -5.6786 1.00000 64 -5.6739 1.00000 65 -5.6624 1.00000 66 -5.6607 1.00000 67 -5.6584 1.00000 68 -5.6557 1.00000 69 -5.6514 1.00000 70 -5.6406 1.00000 71 -5.6284 1.00000 72 -5.6151 1.00000 73 -5.6115 1.00000 74 -5.5475 1.00000 75 -5.5256 1.00000 76 -5.5188 1.00000 77 -5.5110 1.00000 78 -5.5090 1.00000 79 -5.5048 1.00000 80 -5.4407 1.00000 81 -5.3916 1.00000 82 -5.3888 1.00000 83 -5.3374 1.00000 84 -5.1758 1.00000 85 -5.1709 1.00000 86 -5.1614 1.00000 87 -5.0562 1.00000 88 -5.0453 1.00000 89 -5.0413 1.00000 90 -5.0380 1.00000 91 -5.0369 1.00000 92 -5.0291 1.00000 93 -5.0175 1.00000 94 -5.0145 1.00000 95 -5.0088 1.00000 96 -5.0022 1.00000 97 -4.9776 1.00000 98 -4.8957 1.00000 99 -4.8932 1.00000 100 -4.8907 1.00000 101 -4.7844 1.00000 102 -4.7138 1.00000 103 -4.7059 1.00000 104 -4.6939 1.00000 105 -4.6879 1.00000 106 -4.6862 1.00000 107 -4.6781 1.00000 108 -4.6700 1.00000 109 -4.5720 1.00000 110 -4.5456 1.00000 111 -4.5434 1.00000 112 -4.5357 1.00000 113 -4.4314 1.00000 114 -4.4263 1.00000 115 -4.3983 1.00000 116 -4.3297 1.00000 117 -4.3258 1.00000 118 -4.3200 1.00000 119 -4.3156 1.00000 120 -4.3106 1.00000 121 -4.3050 1.00000 122 -4.3027 1.00000 123 -4.2999 1.00000 124 -4.2961 1.00000 125 -4.2936 1.00000 126 -4.2895 1.00000 127 -4.2644 1.00000 128 -4.0306 1.00000 129 -4.0249 1.00000 130 -4.0188 1.00000 131 -4.0113 1.00000 132 -3.9946 1.00000 133 -3.9868 1.00000 134 -3.9839 1.00000 135 -3.9803 1.00000 136 -3.9563 1.00000 137 -3.9338 1.00000 138 -3.9248 1.00000 139 -3.8719 1.00000 140 -3.8611 1.00000 141 -3.8540 1.00000 142 -3.8437 1.00000 143 -3.8350 1.00000 144 -3.8271 1.00000 145 -3.8224 1.00000 146 -3.7696 1.00000 147 -3.7549 1.00000 148 -3.7454 1.00000 149 -3.7390 1.00000 150 -3.7347 1.00000 151 -3.7334 1.00000 152 -3.7269 1.00000 153 -3.7147 1.00000 154 -3.7059 1.00000 155 -3.6842 1.00000 156 -3.6743 1.00000 157 -3.6638 1.00000 158 -3.6610 1.00000 159 -3.6510 1.00000 160 -3.6295 1.00000 161 -3.6221 1.00000 162 -3.5914 1.00000 163 -3.5775 1.00000 164 -3.5707 1.00000 165 -3.5371 1.00000 166 -3.5310 1.00000 167 -3.4889 1.00000 168 -3.4580 1.00000 169 -3.4546 1.00000 170 -3.4530 1.00000 171 -3.4462 1.00000 172 -3.4403 1.00000 173 -3.4338 1.00000 174 -3.4313 1.00000 175 -3.4288 1.00000 176 -3.4124 1.00000 177 -3.4012 1.00000 178 -3.3934 1.00000 179 -3.3703 1.00000 180 -3.3607 1.00000 181 -3.3569 1.00000 182 -3.3475 1.00000 183 -3.3134 1.00000 184 -3.3029 1.00000 185 -3.2959 1.00000 186 -3.2772 1.00000 187 -3.2719 1.00000 188 -3.2498 1.00000 189 -3.2081 1.00000 190 -3.1977 1.00000 191 -3.1478 1.00000 192 -3.1322 1.00000 193 -3.1273 1.00000 194 -3.1240 1.00000 195 -3.1070 1.00000 196 -3.0289 1.00000 197 -3.0193 1.00000 198 -3.0120 1.00000 199 -2.9979 1.00000 200 -2.9908 1.00000 201 -2.9676 1.00000 202 -2.9417 1.00000 203 -2.9365 1.00000 204 -2.8923 1.00000 205 -2.8556 1.00000 206 -2.8294 1.00000 207 -2.8260 1.00000 208 -2.7357 1.00000 209 -2.7182 1.00000 210 -2.7060 1.00000 211 -2.6398 1.00000 212 -2.4710 1.00000 213 -2.4598 1.00000 214 -2.4383 1.00000 215 -2.3885 1.00000 216 -2.3740 1.00000 217 -2.3727 1.00000 218 -2.3657 1.00000 219 -2.3629 1.00000 220 -2.3606 1.00000 221 -2.3481 1.00000 222 -2.3326 1.00000 223 -2.3229 1.00000 224 -2.3114 1.00000 225 -2.2820 1.00000 226 -2.2703 1.00000 227 -2.2655 1.00000 228 -2.2497 1.00000 229 -2.2370 1.00000 230 -2.2264 1.00000 231 -2.2139 1.00000 232 -2.2114 1.00000 233 -2.2062 1.00000 234 -2.1986 1.00000 235 -2.1917 1.00000 236 -2.1851 1.00000 237 -2.1668 1.00000 238 -2.1081 1.00000 239 -2.0967 1.00000 240 -2.0895 1.00000 241 -2.0868 1.00000 242 -2.0786 1.00000 243 -2.0733 1.00000 244 -2.0551 1.00000 245 -2.0398 1.00000 246 -2.0013 1.00000 247 -1.9643 1.00000 248 -1.9541 1.00000 249 -1.9467 1.00000 250 -1.9398 1.00000 251 -1.9362 1.00000 252 -1.9230 1.00000 253 -1.9185 1.00000 254 -1.9128 1.00000 255 -1.8994 1.00000 256 -1.8939 1.00000 257 -1.8620 1.00000 258 -1.8509 1.00000 259 -1.8472 1.00000 260 -1.8388 1.00000 261 -1.8093 1.00000 262 -1.6205 1.00000 263 -1.6099 1.00000 264 -1.5519 1.00000 265 -1.5093 1.00000 266 -1.4977 1.00000 267 -1.4922 1.00000 268 -1.4492 1.00000 269 -1.4448 1.00000 270 -1.4403 1.00000 271 -1.4369 1.00000 272 -1.4362 1.00000 273 -1.4148 1.00000 274 -1.3396 1.00000 275 -1.3355 1.00000 276 -1.3219 1.00000 277 -1.2393 1.00000 278 -1.2338 1.00000 279 -1.2315 1.00000 280 -1.2265 1.00000 281 -1.2247 1.00000 282 -1.2220 1.00000 283 -1.2094 1.00000 284 -1.1989 1.00000 285 -1.1710 1.00000 286 -1.1057 1.00000 287 -1.0948 1.00000 288 -1.0793 1.00000 289 -1.0743 1.00000 290 -1.0702 1.00000 291 -1.0675 1.00000 292 -1.0649 1.00000 293 -1.0591 1.00000 294 -1.0543 1.00000 295 -1.0496 1.00000 296 -1.0457 1.00000 297 -1.0311 1.00000 298 -1.0296 1.00000 299 -1.0230 1.00000 300 -1.0144 1.00000 301 -0.9655 1.00000 302 -0.9564 1.00000 303 -0.9180 1.00000 304 -0.8620 1.00000 305 -0.7799 1.00000 306 -0.7716 1.00000 307 -0.7697 1.00000 308 -0.7618 1.00000 309 -0.7574 1.00000 310 -0.7417 1.00000 311 -0.6615 1.00000 312 -0.6581 1.00000 313 -0.6534 1.00000 314 -0.5883 1.00000 315 -0.5834 1.00000 316 -0.5815 1.00000 317 -0.5795 1.00000 318 -0.5732 1.00000 319 -0.5629 1.00000 320 -0.5500 1.00000 321 -0.5413 1.00000 322 -0.5363 1.00000 323 -0.4923 1.00000 324 -0.4817 1.00000 325 -0.4801 1.00000 326 -0.4778 1.00000 327 -0.4724 1.00000 328 -0.4702 1.00000 329 -0.4363 1.00000 330 -0.4315 1.00000 331 -0.4284 1.00000 332 -0.4237 1.00001 333 -0.4201 1.00001 334 -0.4185 1.00001 335 -0.4149 1.00002 336 -0.4115 1.00003 337 -0.4073 1.00005 338 -0.4006 1.00011 339 -0.3961 1.00018 340 -0.3872 1.00046 341 -0.3774 1.00115 342 -0.3583 1.00533 343 -0.3086 1.03377 344 -0.1435 -0.00434 345 -0.1391 -0.00312 346 -0.1339 -0.00205 347 -0.1295 -0.00141 348 -0.1228 -0.00077 349 -0.1158 -0.00039 350 -0.0861 -0.00001 351 -0.0815 -0.00001 352 -0.0773 -0.00000 353 0.2009 -0.00000 354 0.2037 -0.00000 355 0.2113 -0.00000 356 0.2135 -0.00000 357 0.2170 -0.00000 358 0.2200 -0.00000 359 0.4281 -0.00000 360 0.4347 -0.00000 361 0.4397 -0.00000 362 0.4432 -0.00000 363 0.4463 -0.00000 364 0.4494 -0.00000 365 0.5427 -0.00000 366 0.5659 -0.00000 367 0.5967 -0.00000 368 0.9589 -0.00000 369 0.9959 -0.00000 370 1.0689 -0.00000 371 1.4245 0.00000 372 1.4696 0.00000 373 1.4814 0.00000 374 1.4909 0.00000 375 1.5082 0.00000 376 1.5740 0.00000 377 2.3024 0.00000 378 2.5104 0.00000 379 2.5720 0.00000 380 2.5869 0.00000 381 2.6589 0.00000 382 2.7240 0.00000 383 2.7697 0.00000 384 3.0543 0.00000 385 3.0563 0.00000 386 3.0641 0.00000 387 3.5211 0.00000 388 3.5301 0.00000 389 3.5404 0.00000 390 3.7101 0.00000 391 3.7493 0.00000 392 3.7694 0.00000 393 3.7751 0.00000 394 3.7973 0.00000 395 3.8404 0.00000 396 3.9833 0.00000 397 4.0013 0.00000 398 4.0290 0.00000 399 4.3857 0.00000 400 4.4007 0.00000 401 4.4259 0.00000 402 4.6581 0.00000 403 4.6899 0.00000 404 4.7048 0.00000 405 4.8465 0.00000 406 5.0660 0.00000 407 5.3003 0.00000 408 5.3377 0.00000 409 5.4188 0.00000 410 5.4463 0.00000 411 5.5030 0.00000 412 5.6100 0.00000 413 5.7116 0.00000 414 5.7470 0.00000 415 5.7805 0.00000 416 5.8054 0.00000 417 5.8327 0.00000 418 5.8507 0.00000 419 5.9423 0.00000 420 5.9935 0.00000 421 6.0135 0.00000 422 6.1176 0.00000 423 6.2226 0.00000 424 6.2910 0.00000 425 6.3222 0.00000 426 6.3482 0.00000 427 6.4130 0.00000 428 6.4233 0.00000 429 6.4452 0.00000 430 6.4654 0.00000 431 6.4798 0.00000 432 6.5347 0.00000 433 6.5690 0.00000 434 6.6043 0.00000 435 6.6376 0.00000 436 6.6922 0.00000 437 6.7450 0.00000 438 6.8756 0.00000 439 6.9324 0.00000 440 6.9759 0.00000 441 7.0114 0.00000 442 7.3199 0.00000 443 7.5096 0.00000 444 7.6159 0.00000 445 7.6563 0.00000 446 7.7043 0.00000 447 7.8363 0.00000 448 9.3528 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 -6.705 0.000 0.000 -0.012 -0.000 -6.801 0.000 0.000 0.000 -6.585 -0.001 -0.000 -0.010 0.000 -6.685 -0.001 0.000 -0.001 -6.579 0.000 0.000 0.000 -0.001 -6.679 -0.012 -0.000 0.000 -6.588 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.705 -0.000 -0.010 0.000 -6.801 0.000 0.000 -0.012 -0.000 -6.882 0.000 0.000 0.000 -6.685 -0.001 -0.000 -0.010 0.000 -6.769 -0.001 0.000 -0.001 -6.679 0.000 0.000 0.000 -0.001 -6.763 -0.012 -0.000 0.000 -6.688 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.801 -0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.705 0.000 0.000 -0.012 -0.000 -6.801 0.000 0.000 0.000 -6.585 -0.001 -0.000 -0.010 0.000 -6.685 -0.001 0.000 -0.001 -6.579 0.000 0.000 0.000 -0.001 -6.679 -0.012 -0.000 0.000 -6.588 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.705 -0.000 -0.010 0.000 -6.801 0.000 0.000 -0.012 -0.000 -6.882 0.000 0.000 0.000 -6.685 -0.001 -0.000 -0.010 0.000 -6.769 -0.001 0.000 -0.001 -6.679 0.000 0.000 0.000 -0.001 -6.763 -0.012 -0.000 0.000 -6.688 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.801 -0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.141 -0.001 0.004 -0.228 -0.002 -2.109 0.001 -0.003 0.048 0.001 -0.000 0.000 0.000 -0.000 -0.051 0.000 -0.001 4.059 -0.021 -0.002 -0.221 0.001 -2.235 0.010 0.002 0.053 -0.012 0.003 -0.263 -0.001 -0.001 0.015 0.004 -0.021 4.319 0.005 -0.013 -0.003 0.010 -2.743 -0.004 0.009 0.863 -0.143 -0.001 -0.323 -0.001 0.000 -0.228 -0.002 0.005 4.011 0.002 0.056 0.002 -0.004 -2.210 -0.000 0.003 -0.001 -0.000 0.000 -0.264 0.000 -0.002 -0.221 -0.013 0.002 3.142 0.001 0.045 0.009 -0.000 -2.113 -0.006 0.001 -0.050 0.001 0.001 0.003 -2.109 0.001 -0.003 0.056 0.001 2.708 -0.001 0.002 0.073 -0.001 -0.000 0.000 -0.000 0.000 0.050 0.000 0.001 -2.235 0.010 0.002 0.045 -0.001 2.247 -0.002 -0.002 0.073 0.009 -0.001 0.249 0.002 0.001 -0.017 -0.003 0.010 -2.743 -0.004 0.009 0.002 -0.002 2.940 0.003 -0.006 -0.750 0.100 0.001 0.377 0.001 0.000 0.048 0.002 -0.004 -2.210 -0.000 0.073 -0.002 0.003 2.237 -0.001 -0.003 0.000 0.000 -0.000 0.251 -0.000 0.001 0.053 0.009 -0.000 -2.113 -0.001 0.073 -0.006 -0.001 2.715 0.005 0.000 0.049 -0.000 -0.001 -0.003 -0.000 -0.012 0.863 0.003 -0.006 -0.000 0.009 -0.750 -0.003 0.005 2.315 -0.469 0.001 0.188 -0.001 -0.000 0.000 0.003 -0.143 -0.001 0.001 0.000 -0.001 0.100 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.263 -0.001 -0.000 -0.050 -0.000 0.249 0.001 0.000 0.049 0.001 -0.000 0.279 0.000 0.000 -0.014 -0.000 -0.001 -0.323 0.000 0.001 0.000 0.002 0.377 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000 -0.051 -0.001 -0.001 -0.264 0.001 0.050 0.001 0.001 0.251 -0.001 -0.001 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) -37.71971 E6 (eV) : -19.9461 E8 (eV) : -17.7736 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389447.46286388875.92915************ -372.09454 -206.94967 -20.56960 Hartree399691.56349399264.30441************ -236.60288 -193.10931 19.90723 E(xc) -2991.44921 -2991.77647 -3009.56992 -0.48258 -0.14559 -0.16373 Local ************************807316.71071 585.14340 405.56438 -5.85738 n-local 307.50038 299.97801 239.20980 0.18759 3.21096 1.79148 augment 3336.90755 3339.37804 3449.69532 0.67442 -1.60693 -0.60346 Kinetic 9871.94224 9879.49856 10138.85360 21.04714 -3.73971 4.51985 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69409 -39.62128 -26.72722 0.02303 0.01793 -0.01002 ------------------------------------------------------------------------------------- Total -62.85565 -61.62684 -7.00580 -2.10442 3.24207 -0.98564 in kB -32.56281 -31.92622 -3.62941 -1.09021 1.67957 -0.51062 external pressure = -22.71 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.347E+00 0.325E+00 0.287E+04 0.335E+00 -.288E+00 -.287E+04 0.172E-01 -.398E-01 -.103E+01 -.264E-03 -.145E-03 0.681E-04 0.629E+00 0.238E-01 0.288E+04 -.613E+00 -.175E-01 -.287E+04 -.110E-01 -.578E-02 -.973E+00 -.307E-03 -.619E-04 -.750E-04 0.714E+00 -.382E+00 0.287E+04 -.671E+00 0.393E+00 -.287E+04 -.437E-01 -.157E-01 -.103E+01 -.211E-03 -.117E-03 0.297E-03 0.178E+01 -.101E+01 0.287E+04 -.176E+01 0.102E+01 -.287E+04 -.198E-01 -.151E-01 -.101E+01 0.199E-03 -.231E-03 -.214E-04 0.960E+00 0.147E+01 0.287E+04 -.971E+00 -.144E+01 -.287E+04 0.162E-01 -.315E-01 -.105E+01 0.998E-04 -.360E-04 0.353E-04 0.110E+01 0.181E+01 0.287E+04 -.108E+01 -.176E+01 -.287E+04 -.180E-01 -.484E-01 -.108E+01 0.137E-03 0.946E-04 -.152E-03 -.135E+00 0.212E+01 0.287E+04 0.156E+00 -.208E+01 -.287E+04 -.203E-01 -.445E-01 -.105E+01 -.264E-03 0.171E-03 0.157E-03 0.186E+01 0.523E+00 0.288E+04 -.185E+01 -.532E+00 -.287E+04 -.162E-01 0.117E-01 -.104E+01 0.624E-04 0.782E-05 -.140E-03 -.529E+00 -.171E+01 0.287E+04 0.530E+00 0.172E+01 -.286E+04 0.284E-02 -.966E-02 -.102E+01 0.217E-03 -.152E-03 -.133E-03 -.622E+00 -.154E+01 0.288E+04 0.584E+00 0.154E+01 -.288E+04 0.413E-01 -.934E-02 -.103E+01 0.198E-03 -.286E-03 0.953E-05 -.197E+01 -.650E+00 0.287E+04 0.194E+01 0.646E+00 -.287E+04 0.332E-01 0.484E-02 -.986E+00 -.110E-03 0.220E-04 -.160E-03 0.170E+00 -.183E+01 0.288E+04 -.168E+00 0.185E+01 -.288E+04 -.274E-02 -.261E-01 -.102E+01 0.277E-03 -.248E-03 0.233E-03 -.177E+01 0.110E+01 0.287E+04 0.176E+01 -.110E+01 -.287E+04 0.515E-02 -.855E-04 -.107E+01 -.108E-03 0.384E-03 -.374E-04 -.974E+00 0.800E+00 0.287E+04 0.988E+00 -.780E+00 -.287E+04 -.156E-01 -.197E-01 -.105E+01 -.266E-04 0.224E-03 0.295E-03 -.111E+01 0.512E+00 0.287E+04 0.111E+01 -.517E+00 -.287E+04 0.874E-02 0.692E-02 -.998E+00 -.913E-04 0.322E-03 -.646E-04 0.305E+00 0.161E+00 0.288E+04 -.313E+00 -.145E+00 -.288E+04 0.105E-01 -.152E-01 -.106E+01 0.189E-03 0.486E-04 0.107E-03 0.302E+00 -.192E+01 0.106E+04 -.311E+00 0.194E+01 -.106E+04 0.101E-01 -.266E-01 -.360E+00 0.305E-04 -.459E-03 0.481E-03 -.149E+01 0.388E+00 0.107E+04 0.148E+01 -.354E+00 -.107E+04 -.229E-02 -.330E-01 -.433E+00 -.259E-03 0.785E-04 0.551E-03 -.221E+01 -.237E+01 0.107E+04 0.221E+01 0.242E+01 -.107E+04 -.509E-02 -.413E-01 -.356E+00 -.530E-03 -.500E-03 0.343E-03 0.309E+01 0.316E+00 0.108E+04 -.309E+01 -.276E+00 -.108E+04 0.912E-02 -.369E-01 -.300E+00 0.281E-03 0.551E-04 0.612E-03 -.233E+00 0.143E+01 0.106E+04 0.228E+00 -.144E+01 -.106E+04 -.199E-03 0.464E-02 -.371E+00 -.114E-03 0.748E-04 0.419E-04 0.229E+01 0.363E+01 0.107E+04 -.227E+01 -.365E+01 -.107E+04 -.303E-01 0.123E-01 -.362E+00 0.191E-03 0.551E-03 0.194E-03 0.698E+00 -.118E+01 0.107E+04 -.671E+00 0.118E+01 -.107E+04 -.328E-01 -.178E-01 -.349E+00 -.113E-03 -.378E-03 -.989E-06 0.146E+01 0.241E+01 0.106E+04 -.141E+01 -.242E+01 -.106E+04 -.529E-01 0.114E-01 -.420E+00 0.805E-04 0.327E-03 0.196E-03 -.313E+01 0.358E+00 0.107E+04 0.311E+01 -.303E+00 -.107E+04 0.144E-01 -.453E-01 -.405E+00 -.378E-03 0.220E-03 0.683E-03 -.511E+00 -.537E+01 0.107E+04 0.517E+00 0.539E+01 -.107E+04 -.457E-02 -.156E-01 -.336E+00 0.876E-04 -.652E-03 0.626E-03 0.144E+01 0.564E+00 0.108E+04 -.143E+01 -.564E+00 -.108E+04 -.710E-02 0.128E-01 -.308E+00 0.355E-03 0.178E-03 0.780E-03 0.229E+01 -.484E+01 0.107E+04 -.228E+01 0.485E+01 -.107E+04 0.202E-02 -.131E-01 -.349E+00 0.413E-03 -.590E-03 0.718E-03 -.244E+01 0.360E+01 0.106E+04 0.245E+01 -.360E+01 -.106E+04 -.521E-02 0.281E-02 -.395E+00 -.270E-03 0.590E-03 0.366E-03 -.431E+00 0.467E+00 0.106E+04 0.411E+00 -.487E+00 -.106E+04 0.247E-01 0.204E-01 -.421E+00 0.168E-04 0.683E-04 0.329E-03 -.971E+00 0.494E+01 0.107E+04 0.926E+00 -.495E+01 -.107E+04 0.400E-01 0.215E-03 -.418E+00 -.171E-05 0.796E-03 0.414E-03 0.181E+00 -.221E+01 0.105E+04 -.170E+00 0.210E+01 -.105E+04 -.807E-02 0.979E-01 -.513E+00 0.211E-03 -.370E-03 0.284E-03 0.910E+01 0.164E+02 -.741E+03 -.906E+01 -.164E+02 0.740E+03 -.622E-01 0.106E-01 0.298E+00 0.316E-03 0.110E-02 0.686E-03 0.142E+02 -.464E+01 -.731E+03 -.142E+02 0.463E+01 0.731E+03 0.243E-01 0.595E-02 0.379E+00 0.544E-03 -.183E-04 0.964E-03 0.823E+01 0.911E+01 -.757E+03 -.829E+01 -.911E+01 0.757E+03 0.906E-01 -.195E-03 0.433E+00 0.268E-03 0.799E-03 0.662E-03 0.195E+01 -.361E+01 -.761E+03 -.198E+01 0.357E+01 0.761E+03 0.252E-01 0.370E-01 0.422E+00 0.273E-03 -.153E-03 0.718E-03 0.311E+01 0.134E+02 -.777E+03 -.307E+01 -.134E+02 0.776E+03 -.309E-01 -.733E-03 0.359E+00 0.187E-03 0.511E-03 0.561E-03 -.432E+01 -.607E+01 -.779E+03 0.431E+01 0.605E+01 0.778E+03 0.127E-01 0.140E-01 0.396E+00 -.563E-04 -.664E-03 0.554E-03 0.243E+01 0.553E+01 -.778E+03 -.243E+01 -.554E+01 0.778E+03 -.445E-02 0.652E-02 0.388E+00 -.369E-04 0.281E-03 0.517E-03 0.695E+01 -.554E+01 -.772E+03 -.693E+01 0.561E+01 0.771E+03 -.229E-01 -.805E-01 0.390E+00 0.477E-03 -.708E-03 0.875E-03 -.155E+02 -.692E+01 -.747E+03 0.155E+02 0.688E+01 0.746E+03 -.283E-01 0.417E-01 0.370E+00 -.573E-03 -.230E-03 0.516E-03 -.733E+01 0.138E+02 -.743E+03 0.743E+01 -.138E+02 0.743E+03 -.118E+00 0.922E-02 0.473E+00 -.399E-03 0.870E-03 0.561E-03 -.152E+01 -.706E+01 -.722E+03 0.147E+01 0.706E+01 0.722E+03 0.502E-01 -.809E-02 0.281E+00 -.244E-03 -.994E-04 0.750E-03 -.951E+01 0.539E+01 -.772E+03 0.948E+01 -.544E+01 0.772E+03 0.132E-01 0.711E-01 0.358E+00 -.190E-03 0.579E-03 0.568E-03 -.638E+01 -.159E+02 -.756E+03 0.638E+01 0.160E+02 0.755E+03 -.426E-02 -.979E-01 0.419E+00 -.566E-03 -.966E-03 0.530E-03 -.213E+01 -.137E+01 -.784E+03 0.210E+01 0.138E+01 0.784E+03 0.356E-01 -.185E-01 0.381E+00 -.111E-03 -.217E-03 0.644E-03 0.417E+01 -.191E+02 -.780E+03 -.417E+01 0.189E+02 0.780E+03 -.599E-02 0.155E+00 0.105E+00 0.145E-03 -.106E-02 0.937E-03 -.319E+01 0.612E+01 -.783E+03 0.320E+01 -.611E+01 0.782E+03 -.239E-01 -.974E-02 0.364E+00 -.376E-04 -.238E-04 0.739E-03 0.129E+02 0.582E+02 -.243E+04 -.127E+02 -.586E+02 0.243E+04 -.181E+00 0.423E+00 0.923E+00 -.259E-03 0.712E-03 0.769E-04 0.263E+02 0.559E+02 -.260E+04 -.263E+02 -.561E+02 0.260E+04 -.109E-01 0.163E+00 0.969E+00 0.133E-03 0.790E-03 0.469E-03 0.663E+02 0.545E+02 -.250E+04 -.668E+02 -.554E+02 0.250E+04 0.501E+00 0.838E+00 0.206E+01 0.439E-03 0.768E-03 0.196E-03 -.858E+01 0.651E+02 -.258E+04 0.860E+01 -.652E+02 0.258E+04 -.250E-01 0.721E-01 0.791E+00 -.438E-04 0.452E-03 0.389E-03 0.235E+02 -.792E+02 -.245E+04 -.231E+02 0.801E+02 0.245E+04 -.413E+00 -.870E+00 0.252E+01 0.562E-04 -.372E-03 -.632E-05 0.138E+02 -.249E+02 -.262E+04 -.138E+02 0.250E+02 0.262E+04 0.649E-01 -.108E+00 0.904E+00 0.309E-03 -.744E-03 0.288E-03 0.515E+02 -.241E+02 -.256E+04 -.520E+02 0.243E+02 0.256E+04 0.410E+00 -.220E+00 0.125E+01 0.629E-03 -.316E-03 0.140E-03 0.822E+01 0.659E+01 -.264E+04 -.825E+01 -.655E+01 0.264E+04 0.219E-01 -.377E-01 0.977E+00 0.354E-03 -.342E-03 0.414E-03 0.969E+01 0.140E+02 -.263E+04 -.974E+01 -.141E+02 0.263E+04 0.542E-01 0.113E+00 0.972E+00 -.933E-05 0.344E-03 0.503E-03 -.605E+01 0.122E+02 -.261E+04 0.592E+01 -.123E+02 0.261E+04 0.126E+00 0.139E-01 0.982E+00 0.226E-03 0.412E-03 0.236E-03 -.281E+02 0.181E+02 -.263E+04 0.281E+02 -.182E+02 0.263E+04 0.112E-01 0.293E-01 0.930E+00 -.797E-04 0.181E-04 0.442E-03 -.758E+02 0.245E+02 -.252E+04 0.758E+02 -.247E+02 0.252E+04 -.119E+00 0.102E+00 0.495E+00 -.401E-03 0.357E-03 0.183E-03 -.154E+02 -.276E+02 -.263E+04 0.155E+02 0.276E+02 0.263E+04 -.300E-01 -.381E-01 0.102E+01 -.314E-03 -.425E-03 0.483E-03 -.423E+02 -.767E+02 -.246E+04 0.426E+02 0.767E+02 0.246E+04 -.277E+00 -.111E-01 0.739E+00 -.663E-03 -.443E-03 0.924E-04 -.606E+01 -.553E+02 -.261E+04 0.614E+01 0.555E+02 0.261E+04 -.729E-01 -.186E+00 0.103E+01 -.349E-03 -.804E-03 0.301E-03 -.405E+02 -.287E+02 -.261E+04 0.406E+02 0.287E+02 0.260E+04 -.258E-01 -.459E-01 0.102E+01 -.210E-04 -.402E-03 0.247E-03 -.105E+02 0.321E+02 -.230E+03 0.106E+02 -.327E+02 0.229E+03 0.552E+00 -.221E+00 0.415E+01 -.288E-04 0.400E-04 -.380E-04 -.281E+02 -.553E+01 -.225E+03 0.304E+02 0.391E+01 0.215E+03 -.146E+01 0.630E+00 0.794E+01 -.386E-04 -.122E-04 -.629E-04 -.234E+02 0.430E+02 -.318E+03 0.300E+02 -.478E+02 0.322E+03 -.604E+01 0.473E+01 -.378E+01 0.173E-04 0.111E-04 -.981E-04 0.262E+02 -.903E+02 -.340E+03 -.269E+02 0.989E+02 0.344E+03 0.730E+00 -.790E+01 -.385E+01 0.409E-04 -.547E-04 -.124E-03 -.917E+02 -.211E+03 -.169E+04 0.833E+02 0.235E+03 0.170E+04 0.721E+01 -.221E+02 -.121E+02 -.151E-03 -.162E-03 -.473E-03 0.162E+03 -.141E+02 -.181E+04 -.189E+03 -.269E+01 0.178E+04 0.257E+02 0.167E+02 0.292E+02 0.297E-03 -.555E-04 -.739E-03 -.212E+03 0.264E+03 -.165E+04 0.242E+03 -.295E+03 0.166E+04 -.297E+02 0.281E+02 -.109E+02 -.198E-03 0.234E-03 -.429E-03 0.283E+03 0.417E+02 -.168E+04 -.336E+03 -.418E+02 0.169E+04 0.504E+02 -.101E+01 -.369E+01 0.112E-03 -.395E-06 -.443E-03 -.144E+03 -.697E+02 -.179E+04 0.145E+03 0.770E+02 0.181E+04 0.434E+00 -.342E+01 -.175E+02 -.107E-03 -.235E-04 -.393E-03 ----------------------------------------------------------------------------------------------- -.478E+02 -.155E+02 0.969E+01 -.284E-13 -.213E-12 -.637E-11 0.478E+02 0.155E+02 -.971E+01 -.579E-04 -.373E-04 0.195E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99950 6.36596 0.02164 0.004878 -0.002446 -0.003017 9.61657 8.76685 0.01701 0.005042 0.000431 0.005653 8.23091 6.36710 0.02569 -0.000735 -0.005240 -0.015796 6.84309 8.76657 0.03269 -0.000816 0.001022 -0.008723 12.38365 3.96455 0.02221 0.005060 -0.003166 -0.008929 11.00149 1.56195 0.03217 0.000105 0.000787 -0.000214 9.61616 3.96489 0.02712 0.000327 -0.003072 -0.010503 2.68623 1.56363 0.01874 -0.002918 0.002446 -0.001683 15.15845 8.76648 0.03685 0.003720 -0.000312 -0.002010 13.77003 6.36804 0.01908 0.003349 -0.002054 -0.003792 12.38488 8.76636 0.02412 0.003074 0.000445 0.007514 5.45771 6.36706 0.02215 0.000051 -0.004536 -0.012750 8.22933 1.56269 0.02862 0.000008 0.001486 -0.000395 6.84590 3.96370 0.02469 -0.002201 0.001164 -0.008898 5.45821 1.56272 0.02499 0.003986 0.002160 -0.005691 4.07122 3.96405 0.01638 0.002751 0.000939 -0.014770 12.38505 7.16066 2.31854 0.000109 -0.004503 0.002264 11.00042 4.75608 2.32192 -0.009943 0.001472 0.000590 9.61622 7.16325 2.31744 -0.006647 0.001471 -0.000763 13.76927 4.75863 2.30491 0.013766 0.003788 0.012177 11.00117 9.56003 2.32415 -0.005459 -0.005744 0.008067 4.07211 2.35833 2.31434 -0.004150 -0.002369 -0.011346 8.23239 9.56311 2.31722 -0.004832 -0.012746 0.012923 12.38704 2.35325 2.32076 0.002751 0.001491 0.000516 8.22989 4.75901 2.31863 -0.005900 0.010502 -0.003458 6.84056 7.15906 2.32197 0.002118 0.002052 0.005709 5.45602 4.75644 2.30822 0.000686 0.012910 0.023177 15.15841 7.15799 2.32249 0.007048 -0.008232 0.009174 9.61718 2.35300 2.32527 0.001553 -0.001653 -0.000234 13.77066 9.55896 2.32927 0.004690 -0.000459 0.001392 6.84415 2.35712 2.32302 -0.005550 -0.003788 -0.005291 16.54448 9.55049 2.34116 0.002988 -0.010599 0.005652 5.45857 3.14621 4.57020 -0.017899 0.003475 -0.040779 4.06455 5.54783 4.55485 0.014529 -0.000084 0.000287 2.67315 3.14681 4.56455 0.021671 0.005758 -0.006713 12.37973 5.54778 4.56948 -0.000675 -0.001734 -0.021704 6.84483 0.75342 4.58862 0.002135 -0.000674 -0.023316 10.99892 7.95355 4.58361 0.000438 -0.003097 -0.021829 4.06917 0.75537 4.58203 -0.004633 -0.005518 -0.022536 13.77100 7.95968 4.58023 -0.004909 -0.013623 -0.010402 9.61776 5.54945 4.57336 -0.014275 -0.004043 -0.014971 8.24007 3.14730 4.57624 -0.015857 0.010922 -0.004533 6.83978 5.55090 4.56475 -0.003544 -0.013420 0.019053 10.99946 3.14203 4.58608 -0.017337 0.017934 -0.020534 8.22772 7.96616 4.57059 0.000245 -0.019649 -0.013787 1.29439 0.74907 4.58974 0.000892 -0.011458 -0.019675 5.45643 7.94046 4.60772 -0.002325 -0.017422 -0.008812 9.61670 0.74691 4.59580 -0.007094 0.000240 -0.020949 6.84683 3.92636 6.84712 0.040004 0.003143 0.078948 5.45148 1.53664 6.88373 0.009309 0.017344 -0.014718 4.04337 3.92303 6.82508 0.033175 -0.017591 0.003387 8.22792 1.53998 6.89263 -0.006073 0.030077 0.040511 5.44960 6.33253 6.87217 -0.008794 -0.044360 0.068860 15.14899 8.74774 6.89722 -0.002273 -0.000637 -0.003258 13.74831 6.35091 6.83895 -0.004337 -0.004684 0.018556 12.38049 8.74959 6.88787 -0.005689 -0.000095 -0.010260 2.67378 1.53852 6.88279 0.003295 -0.007387 -0.012177 12.37277 3.94377 6.87774 -0.003015 -0.003211 -0.013358 10.99447 1.54313 6.89765 -0.004388 -0.000903 -0.022581 9.61873 3.94368 6.88878 -0.090315 -0.014144 0.099953 9.61218 8.75088 6.88345 -0.008641 -0.019726 -0.020534 8.23980 6.36034 6.83465 -0.037572 -0.035371 0.030549 6.84276 8.75080 6.89334 0.003170 -0.014117 -0.023470 10.99633 6.34953 6.88273 -0.007949 -0.009141 -0.035776 8.38803 3.46361 9.48833 0.724142 -0.775626 3.302260 8.10754 5.30384 8.84071 0.878771 -0.998505 -1.553239 5.49988 4.87078 9.61982 0.617626 -0.131406 0.625250 4.74675 6.23619 9.61544 0.031046 0.627614 0.577304 7.91682 5.42428 9.77162 -1.203402 2.036387 3.442545 4.80601 5.38387 9.18126 -0.707080 -0.109461 -1.068020 8.57743 3.39248 10.62955 0.380283 -3.065066 -4.110525 6.32861 4.45854 11.27111 -2.147446 -1.186410 0.405528 7.74953 4.49638 11.26265 1.545882 3.802019 -1.551086 ----------------------------------------------------------------------------------- total drift: -0.000422 -0.000141 -0.000103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.5475866652 eV energy without entropy= -453.5472155879 energy(sigma->0) = -453.54746297 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.837 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.217 7.215 7.807 50 0.375 0.214 7.204 7.793 51 0.370 0.213 7.211 7.794 52 0.376 0.216 7.201 7.793 53 0.358 0.217 7.199 7.774 54 0.374 0.212 7.207 7.794 55 0.376 0.215 7.209 7.799 56 0.376 0.215 7.202 7.792 57 0.376 0.215 7.202 7.792 58 0.376 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.205 7.799 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.212 7.814 63 0.373 0.212 7.206 7.791 64 0.375 0.214 7.203 7.792 65 0.918 0.406 0.215 1.538 66 1.178 0.754 0.373 2.304 67 1.171 0.681 0.364 2.216 68 1.196 0.651 0.366 2.213 69 0.147 0.643 0.000 0.790 70 0.146 0.644 0.000 0.791 71 0.152 0.632 0.000 0.784 72 0.153 0.633 0.000 0.786 73 0.518 0.676 0.117 1.311 -------------------------------------------------- tot 29.26 21.32 462.27 512.85 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): 5934.806 User time (sec): 4590.547 System time (sec): 1344.259 Elapsed time (sec): 5937.338 Maximum memory used (kb): 212964. Average memory used (kb): N/A Minor page faults: 179297 Major page faults: 0 Voluntary context switches: 3476