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 2024.09.27 17:56:25 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 1 2.77 8 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 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 4 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- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80 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- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 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 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 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 2.76 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 28 2.77 17 2.77 27 2.77 22 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 38 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 21 2.77 24 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 21 2.77 39 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 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 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 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 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 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 21 2.77 22 2.77 27 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 29 2.77 30 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78 49 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 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 19 2.77 38 2.77 62 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 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 2.76 38 2.77 47 2.77 62 2.78 43 2.78 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 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 32 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 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 62 2.80 51 2.80 43 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 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 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 2.76 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 0.912 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 2.26 64 2.76 61 2.76 63 2.77 41 2.77 60 2.78 45 2.78 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.82 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 0.577 0.362 0.330- 71 1.01 66 1.99 73 2.08 66 0.459 0.551 0.304- 69 1.01 65 1.99 62 2.26 49 2.73 67 0.244 0.507 0.331- 70 0.98 68 1.56 68 0.103 0.648 0.331- 70 0.97 67 1.56 69 0.424 0.563 0.337- 66 1.01 70 0.152 0.557 0.316- 68 0.97 67 0.98 71 0.603 0.345 0.364- 65 1.01 72 0.337 0.466 0.391- 73 0.461 0.475 0.387- 65 2.08 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) 0.660685150 0.663017180 0.000724340 0.410919520 0.913066890 0.000578570 0.410885600 0.663119350 0.000810600 0.160729000 0.913065010 0.001050110 0.910614220 0.412904430 0.000745610 0.911017130 0.162698320 0.001089770 0.660935780 0.412927720 0.000878660 0.160896030 0.162921530 0.000663700 0.910771780 0.913031140 0.001203100 0.910460960 0.663212750 0.000628830 0.660640170 0.913007950 0.000821830 0.160744740 0.663105560 0.000687900 0.660926580 0.162748630 0.000962700 0.411086260 0.412822180 0.000796030 0.410977200 0.162783060 0.000866480 0.160845790 0.412854210 0.000558960 0.744270190 0.745789710 0.079795600 0.744577450 0.495402340 0.079870010 0.494349100 0.746097730 0.079733010 0.994262320 0.495676870 0.079375630 0.494477520 0.995688780 0.079994980 0.244576200 0.245711210 0.079710660 0.244555170 0.996086570 0.079729580 0.994850710 0.245228800 0.079894950 0.494510550 0.495709700 0.079733080 0.244227810 0.745707410 0.079831260 0.244451020 0.495494590 0.079454730 0.994541670 0.745519950 0.079884040 0.744935010 0.245138900 0.079989280 0.744336930 0.995618680 0.080143350 0.494572210 0.245548980 0.079941900 0.994931090 0.994817830 0.080513490 0.328447090 0.327925310 0.157331020 0.077782850 0.577974530 0.156772280 0.077504340 0.327944140 0.157210640 0.827789740 0.577891850 0.157260380 0.578136640 0.078553820 0.157901140 0.577923620 0.828459460 0.157722570 0.327745310 0.078766950 0.157696530 0.827651510 0.829038830 0.157609130 0.578529010 0.578101150 0.157322280 0.579259540 0.327930020 0.157440490 0.327951740 0.578296200 0.157043630 0.828543810 0.327410350 0.157762720 0.327306540 0.829782150 0.157227770 0.077837760 0.078185310 0.157929770 0.078584500 0.827296260 0.158408500 0.828459600 0.077967740 0.158113870 0.413040260 0.409354750 0.235697590 0.411683440 0.160314040 0.236946870 0.160434870 0.409061220 0.235109240 0.661860320 0.160684100 0.237213190 0.161670330 0.659934180 0.236397500 0.910869330 0.911296000 0.237345090 0.909341710 0.661712880 0.235445810 0.661059140 0.911442160 0.237059640 0.161126770 0.160437560 0.236930600 0.910681650 0.410922620 0.236724410 0.911330720 0.160894840 0.237347670 0.662127730 0.410889320 0.237020950 0.411304740 0.911567040 0.236878940 0.412065590 0.662410720 0.235385090 0.161543450 0.911582560 0.237156320 0.661268910 0.661457250 0.236827870 0.576860440 0.361685070 0.329871640 0.458783090 0.551344220 0.303741320 0.243688160 0.507429360 0.331041510 0.103353880 0.647756650 0.330594700 0.423727310 0.563010150 0.336568930 0.152045470 0.556938620 0.316067310 0.602816530 0.345232440 0.363689510 0.337030670 0.465743440 0.390601440 0.461435210 0.475170230 0.386702810 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) 0.66068515 0.66301718 0.00072434 0.41091952 0.91306689 0.00057857 0.41088560 0.66311935 0.00081060 0.16072900 0.91306501 0.00105011 0.91061422 0.41290443 0.00074561 0.91101713 0.16269832 0.00108977 0.66093578 0.41292772 0.00087866 0.16089603 0.16292153 0.00066370 0.91077178 0.91303114 0.00120310 0.91046096 0.66321275 0.00062883 0.66064017 0.91300795 0.00082183 0.16074474 0.66310556 0.00068790 0.66092658 0.16274863 0.00096270 0.41108626 0.41282218 0.00079603 0.41097720 0.16278306 0.00086648 0.16084579 0.41285421 0.00055896 0.74427019 0.74578971 0.07979560 0.74457745 0.49540234 0.07987001 0.49434910 0.74609773 0.07973301 0.99426232 0.49567687 0.07937563 0.49447752 0.99568878 0.07999498 0.24457620 0.24571121 0.07971066 0.24455517 0.99608657 0.07972958 0.99485071 0.24522880 0.07989495 0.49451055 0.49570970 0.07973308 0.24422781 0.74570741 0.07983126 0.24445102 0.49549459 0.07945473 0.99454167 0.74551995 0.07988404 0.74493501 0.24513890 0.07998928 0.74433693 0.99561868 0.08014335 0.49457221 0.24554898 0.07994190 0.99493109 0.99481783 0.08051349 0.32844709 0.32792531 0.15733102 0.07778285 0.57797453 0.15677228 0.07750434 0.32794414 0.15721064 0.82778974 0.57789185 0.15726038 0.57813664 0.07855382 0.15790114 0.57792362 0.82845946 0.15772257 0.32774531 0.07876695 0.15769653 0.82765151 0.82903883 0.15760913 0.57852901 0.57810115 0.15732228 0.57925954 0.32793002 0.15744049 0.32795174 0.57829620 0.15704363 0.82854381 0.32741035 0.15776272 0.32730654 0.82978215 0.15722777 0.07783776 0.07818531 0.15792977 0.07858450 0.82729626 0.15840850 0.82845960 0.07796774 0.15811387 0.41304026 0.40935475 0.23569759 0.41168344 0.16031404 0.23694687 0.16043487 0.40906122 0.23510924 0.66186032 0.16068410 0.23721319 0.16167033 0.65993418 0.23639750 0.91086933 0.91129600 0.23734509 0.90934171 0.66171288 0.23544581 0.66105914 0.91144216 0.23705964 0.16112677 0.16043756 0.23693060 0.91068165 0.41092262 0.23672441 0.91133072 0.16089484 0.23734767 0.66212773 0.41088932 0.23702095 0.41130474 0.91156704 0.23687894 0.41206559 0.66241072 0.23538509 0.16154345 0.91158256 0.23715632 0.66126891 0.66145725 0.23682787 0.57686044 0.36168507 0.32987164 0.45878309 0.55134422 0.30374132 0.24368816 0.50742936 0.33104151 0.10335388 0.64775665 0.33059470 0.42372731 0.56301015 0.33656893 0.15204547 0.55693862 0.31606731 0.60281653 0.34523244 0.36368951 0.33703067 0.46574344 0.39060144 0.46143521 0.47517023 0.38670281 position of ions in cartesian coordinates (Angst): 11.00035134 6.36598349 0.02104382 9.61736289 8.76684484 0.01680885 8.23141538 6.36696448 0.02354989 6.84351549 8.76682679 0.03050823 12.38480237 3.96451685 0.02166177 11.00226458 1.56215382 0.03166045 9.61677188 3.96474047 0.02552719 2.68698520 1.56429698 0.01928209 15.15897614 8.76650159 0.03495296 13.77067461 6.36786126 0.01826903 12.38566374 8.76627893 0.02387614 5.45805253 6.36683207 0.01998515 8.22981485 1.56263687 0.02796876 6.84613048 3.96372713 0.02312659 5.45884223 1.56296745 0.02517333 4.07191726 3.96403466 0.01623914 12.38589552 7.16072694 2.31825468 11.00129246 4.75662353 2.32041647 9.61675318 7.16368440 2.31643629 13.77104520 4.75925944 2.30605353 11.00177221 9.56014191 2.32404715 4.07367915 2.35920509 2.31578696 8.23311354 9.56396131 2.31633664 12.38922251 2.35457321 2.32114103 8.23052988 4.75957465 2.31643832 6.84152002 7.15993673 2.31929068 5.45695272 4.75750927 2.30835158 15.15913470 7.15813683 2.32082407 9.61793408 2.35371003 2.32388155 13.77154962 9.55946885 2.32835765 6.84446030 2.35764743 2.32250504 16.54542224 9.55177946 2.33911111 5.45929689 3.14858675 4.57084567 4.06634292 5.54944340 4.55461293 2.67722439 3.14876755 4.56734834 12.38113510 5.54864955 4.56879341 6.84520153 0.75423735 4.58740903 10.99990347 7.95448354 4.58222114 4.07031966 0.75628373 4.58146462 13.77182303 7.96004638 4.57892544 9.61876685 5.55065915 4.57059175 8.24005526 3.14863197 4.57402604 6.84172326 5.55253193 4.56249630 11.00096397 3.14364234 4.58338760 8.22866953 7.96718339 4.56784601 1.29639565 0.75069909 4.58824080 5.45733303 7.94331503 4.60214906 9.61725795 0.74861008 4.59358935 6.84857275 3.93043447 6.84758358 5.45298535 1.53926107 6.88387817 4.04633519 3.92761613 6.83049059 8.22872252 1.54281421 6.89161541 5.45073407 6.33638195 6.86791765 15.15043901 8.74984158 6.89544743 13.74995114 6.35346020 6.84026876 12.38162894 8.75124494 6.88715442 2.67577363 1.54044705 6.88340549 12.37456390 3.94548843 6.87741517 10.99574383 1.54483764 6.89552238 9.61868714 3.94516870 6.88603038 9.61331944 8.75244398 6.88190464 8.24056955 6.36016054 6.83850470 6.84432732 8.75259299 6.88996320 10.99817604 6.35100576 6.88042094 8.40057607 3.47273231 9.58356691 8.14283027 5.29375151 8.82441808 5.51465476 4.87210139 9.61755446 4.73667997 6.21945896 9.60457355 7.81883987 5.40576236 9.77813934 4.77307358 5.34746635 9.18251782 8.59714430 3.31476179 10.56605762 6.31844995 4.47185252 11.34791410 7.74996743 4.56236419 11.23464950 -------------------------------------------------------------------------------------------------------- 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 4611 (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) : 0.4226634E+04 (-0.2538946E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14341.821500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851011 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404407.32091698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96745274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00155464 eigenvalues EBANDS = 2472.56099627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.63433683 eV energy without entropy = 4226.63589147 energy(sigma->0) = 4226.63485504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330934E+04 (-0.3928046E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14341.821500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851011 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404407.32091698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96745274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00137173 eigenvalues EBANDS = -1858.37600503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.29973810 eV energy without entropy = -104.30110983 energy(sigma->0) = -104.30019535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3219551E+03 (-0.3015916E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14341.821500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851011 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404407.32091698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96745274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00547015 eigenvalues EBANDS = -2180.33518689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.25482154 eV energy without entropy = -426.26029169 energy(sigma->0) = -426.25664492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8526451E+01 (-0.8418519E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14341.821500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851011 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404407.32091698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96745274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00917005 eigenvalues EBANDS = -2188.86533796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78127271 eV energy without entropy = -434.79044277 energy(sigma->0) = -434.78432940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.2931248E+00 (-0.2923144E+00) number of electron 674.0000009 magnetization 69.7811562 augmentation part 188.6966139 magnetization 54.6615616 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14341.821500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99496E+01 rms(broyden)= 0.99492E+01 rms(prec ) = 0.10018E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851011 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404407.32091698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96745274 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00923406 eigenvalues EBANDS = -2189.15852673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07439748 eV energy without entropy = -435.08363153 energy(sigma->0) = -435.07747550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9683 total energy-change (2. order) : 0.5755530E+02 (-0.1153626E+02) number of electron 674.0000010 magnetization 66.5454072 augmentation part 198.5784892 magnetization 47.9901347 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.172617 electrons x Angstroem Tr[quadrupol] -14332.474526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000872 eV added-field ion interaction 1.467131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68147E+01 rms(broyden)= 0.68145E+01 rms(prec ) = 0.70382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 1.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11858612 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403673.65643602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.52163287 PAW double counting = 52069.28427785 -50360.49050548 entropy T*S EENTRO = 0.00123370 eigenvalues EBANDS = -2785.21581711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.51910246 eV energy without entropy = -377.52033616 energy(sigma->0) = -377.51951369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) :-0.1590067E+03 (-0.1933606E+02) number of electron 674.0000010 magnetization 63.8483070 augmentation part 193.0944530 magnetization 51.3789639 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.584511 electrons x Angstroem Tr[quadrupol] -14352.907188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.195418 eV added-field ion interaction -45.100420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97019E+01 rms(broyden)= 0.97017E+01 rms(prec ) = 0.11408E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8526 1.3820 0.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.35648856 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404450.33267974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.67695521 PAW double counting = 57095.55024282 -55431.63344607 entropy T*S EENTRO = -0.00377200 eigenvalues EBANDS = -2062.05748369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -536.52576929 eV energy without entropy = -536.52199729 energy(sigma->0) = -536.52451196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.6686756E+02 (-0.8993121E+01) number of electron 674.0000010 magnetization 62.5083206 augmentation part 199.4158104 magnetization 48.4910823 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.610650 electrons x Angstroem Tr[quadrupol] -14348.280591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.199391 eV added-field ion interaction 76.713480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75252E+01 rms(broyden)= 0.75241E+01 rms(prec ) = 0.94763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7638 1.6088 0.4606 0.2219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.16641550 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403970.51697173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.44218716 PAW double counting = 60062.01140443 -58431.27871787 entropy T*S EENTRO = -0.00468961 eigenvalues EBANDS = -2567.39576457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -469.65821107 eV energy without entropy = -469.65352146 energy(sigma->0) = -469.65664787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) : 0.4303842E+02 (-0.4091506E+01) number of electron 674.0000010 magnetization 60.4207106 augmentation part 200.8117092 magnetization 50.3901846 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.959022 electrons x Angstroem Tr[quadrupol] -14337.589067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.112276 eV added-field ion interaction -63.410506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58801E+01 rms(broyden)= 0.58790E+01 rms(prec ) = 0.82097E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7785 1.9451 0.7276 0.3112 0.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.12954474 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403802.18599084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44948688 PAW double counting = 60983.16180675 -59362.03472765 entropy T*S EENTRO = 0.01038554 eigenvalues EBANDS = -2544.06822484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.61979379 eV energy without entropy = -426.63017934 energy(sigma->0) = -426.62325564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) : 0.2229392E+02 (-0.4658045E+01) number of electron 674.0000010 magnetization 58.0411553 augmentation part 200.4866626 magnetization 40.9623780 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.979602 electrons x Angstroem Tr[quadrupol] -14352.437885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028074 eV added-field ion interaction 31.708214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47738E+01 rms(broyden)= 0.47734E+01 rms(prec ) = 0.58406E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7528 2.2209 0.8072 0.3663 0.2613 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.33246670 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404079.08773441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.48606241 PAW double counting = 61769.60889838 -60153.90230952 entropy T*S EENTRO = 0.00504566 eigenvalues EBANDS = -2333.68623254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.32587770 eV energy without entropy = -404.33092336 energy(sigma->0) = -404.32755959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9632 total energy-change (2. order) : 0.2312349E+02 (-0.7511702E+00) number of electron 674.0000010 magnetization 57.0753828 augmentation part 200.6226856 magnetization 42.2320677 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.078194 electrons x Angstroem Tr[quadrupol] -14351.711018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 1.597808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31927E+01 rms(broyden)= 0.31926E+01 rms(prec ) = 0.37161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7056 1.9769 0.7884 0.7884 0.2836 0.2836 0.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24995635 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404126.63504087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.98223724 PAW double counting = 62467.54726526 -60856.62315747 entropy T*S EENTRO = 0.01182572 eigenvalues EBANDS = -2230.65340392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.20239207 eV energy without entropy = -381.21421779 energy(sigma->0) = -381.20633397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) : 0.5738670E+01 (-0.5747189E+00) number of electron 674.0000010 magnetization 55.9050730 augmentation part 201.0202900 magnetization 40.1467850 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.227048 electrons x Angstroem Tr[quadrupol] -14347.943490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001508 eV added-field ion interaction -0.102523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24773E+01 rms(broyden)= 0.24772E+01 rms(prec ) = 0.30902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6729 1.8889 0.8832 0.8832 0.4064 0.2685 0.2685 0.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54829613 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404039.71541408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.95136093 PAW double counting = 61950.81314869 -60332.62644264 entropy T*S EENTRO = -0.00422911 eigenvalues EBANDS = -2319.34836729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.46372175 eV energy without entropy = -375.45949264 energy(sigma->0) = -375.46231205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) : 0.1276921E+01 (-0.3443841E+00) number of electron 674.0000010 magnetization 54.6772838 augmentation part 200.8910306 magnetization 38.6633290 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.047929 electrons x Angstroem Tr[quadrupol] -14346.088137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 0.264362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15665E+01 rms(broyden)= 0.15664E+01 rms(prec ) = 0.17137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6537 1.9476 0.9184 0.9184 0.5894 0.2732 0.2732 0.1118 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91662196 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404008.84295514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.99358693 PAW double counting = 61844.29013573 -60223.61172492 entropy T*S EENTRO = -0.00354445 eigenvalues EBANDS = -2349.84684686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.18680112 eV energy without entropy = -374.18325667 energy(sigma->0) = -374.18561964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) :-0.1930890E+01 (-0.1519431E+00) number of electron 674.0000010 magnetization 53.5573600 augmentation part 200.8415444 magnetization 37.5429902 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.261197 electrons x Angstroem Tr[quadrupol] -14345.854339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001996 eV added-field ion interaction -1.440693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12692E+01 rms(broyden)= 0.12691E+01 rms(prec ) = 0.13968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6121 1.9689 0.9176 0.9176 0.5332 0.2978 0.2978 0.1118 0.2320 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20963817 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404008.49653264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.69256059 PAW double counting = 61941.71732573 -60321.44866810 entropy T*S EENTRO = -0.01775357 eigenvalues EBANDS = -2347.69218711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.11769130 eV energy without entropy = -376.09993774 energy(sigma->0) = -376.11177345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.4273232E+01 (-0.9248522E-01) number of electron 674.0000010 magnetization 51.0712363 augmentation part 200.7757474 magnetization 34.9487982 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.286800 electrons x Angstroem Tr[quadrupol] -14346.282611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002406 eV added-field ion interaction -1.581910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11224E+01 rms(broyden)= 0.11224E+01 rms(prec ) = 0.12369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6718 2.0264 1.0136 1.0136 0.6532 0.6532 0.4918 0.2759 0.2759 0.1118 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.06801080 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404021.37499296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.46755135 PAW double counting = 61977.28364032 -60357.12933652 entropy T*S EENTRO = -0.00709627 eigenvalues EBANDS = -2335.61662561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.39092328 eV energy without entropy = -380.38382701 energy(sigma->0) = -380.38855786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11581 total energy-change (2. order) :-0.6405018E+01 (-0.2559203E+00) number of electron 674.0000010 magnetization 48.1406058 augmentation part 200.5790335 magnetization 32.7480499 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.109051 electrons x Angstroem Tr[quadrupol] -14347.157071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -0.276127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11828E+01 rms(broyden)= 0.11828E+01 rms(prec ) = 0.12627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7260 2.1691 1.3664 1.3664 0.8687 0.5547 0.5547 0.1118 0.2795 0.2795 0.2327 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37585180 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404052.22833900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.45398851 PAW double counting = 62034.11960731 -60414.23260200 entropy T*S EENTRO = -0.00147391 eigenvalues EBANDS = -2308.20089939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.79594107 eV energy without entropy = -386.79446716 energy(sigma->0) = -386.79544977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.4382795E+01 (-0.1576019E+00) number of electron 674.0000010 magnetization 46.0695933 augmentation part 200.4316160 magnetization 31.0208920 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.003606 electrons x Angstroem Tr[quadrupol] -14347.446549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.052169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10302E+01 rms(broyden)= 0.10302E+01 rms(prec ) = 0.11211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 2.2209 1.4704 1.4704 0.9486 0.5209 0.5209 0.5384 0.1118 0.2764 0.2764 0.2003 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60015803 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404071.60835846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.94002694 PAW double counting = 62073.61088514 -60453.78636942 entropy T*S EENTRO = -0.00917522 eigenvalues EBANDS = -2290.84382831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.17873568 eV energy without entropy = -391.16956047 energy(sigma->0) = -391.17567728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.2123520E+01 (-0.7802201E-01) number of electron 674.0000010 magnetization 43.8546388 augmentation part 200.3389007 magnetization 29.3629019 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.029906 electrons x Angstroem Tr[quadrupol] -14347.105661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.013504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89286E+00 rms(broyden)= 0.89285E+00 rms(prec ) = 0.94704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7223 2.1006 1.6606 1.2037 1.2037 0.6355 0.6355 0.5729 0.1118 0.2763 0.2763 0.2947 0.2189 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66580492 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404067.00371811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.03784729 PAW double counting = 61982.94880632 -60361.80465379 entropy T*S EENTRO = -0.00212356 eigenvalues EBANDS = -2298.06214480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.30225612 eV energy without entropy = -393.30013256 energy(sigma->0) = -393.30154827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.2976346E+01 (-0.7921148E-01) number of electron 674.0000010 magnetization 42.6042559 augmentation part 200.2607428 magnetization 28.7155867 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.045836 electrons x Angstroem Tr[quadrupol] -14346.497955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -0.252821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70140E+00 rms(broyden)= 0.70138E+00 rms(prec ) = 0.76815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 2.1133 2.1133 1.0643 1.0643 0.6967 0.6967 0.4693 0.4428 0.1118 0.2794 0.2794 0.2007 0.2360 0.2267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39944427 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404058.30550412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.25248358 PAW double counting = 61843.81748112 -60220.79378077 entropy T*S EENTRO = 0.00149647 eigenvalues EBANDS = -2309.56814791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.27860175 eV energy without entropy = -396.28009821 energy(sigma->0) = -396.27910057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.1946922E+01 (-0.2669530E-01) number of electron 674.0000010 magnetization 42.1674972 augmentation part 200.2289005 magnetization 28.7215663 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.019256 electrons x Angstroem Tr[quadrupol] -14346.506682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.048758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61765E+00 rms(broyden)= 0.61765E+00 rms(prec ) = 0.65497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 2.1225 2.1225 1.0487 1.0487 0.7353 0.7353 0.1118 0.3783 0.3783 0.3371 0.2827 0.2827 0.2961 0.2065 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60355789 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404056.41732971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.75230201 PAW double counting = 61789.32610030 -60165.56123047 entropy T*S EENTRO = -0.00735842 eigenvalues EBANDS = -2312.83949112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.22552390 eV energy without entropy = -398.21816548 energy(sigma->0) = -398.22307109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) :-0.5995997E+00 (-0.5751081E-02) number of electron 674.0000010 magnetization 39.6450457 augmentation part 200.2193313 magnetization 26.3856019 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.010088 electrons x Angstroem Tr[quadrupol] -14346.539901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.004555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59756E+00 rms(broyden)= 0.59756E+00 rms(prec ) = 0.62758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 2.2106 2.2106 1.0368 1.0368 0.9780 0.9780 0.5382 0.5382 0.5558 0.1118 0.3377 0.2774 0.2774 0.2409 0.2008 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65687945 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404056.25795411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.23370624 PAW double counting = 61785.52213942 -60161.69516858 entropy T*S EENTRO = -0.01081772 eigenvalues EBANDS = -2313.19183395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.82512364 eV energy without entropy = -398.81430592 energy(sigma->0) = -398.82151773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12409 total energy-change (2. order) :-0.2172483E+01 (-0.5080301E-01) number of electron 674.0000010 magnetization 34.9044753 augmentation part 200.2272392 magnetization 22.7615911 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.015770 electrons x Angstroem Tr[quadrupol] -14346.575175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.463396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58009E+00 rms(broyden)= 0.58008E+00 rms(prec ) = 0.61487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 2.9614 2.1716 1.3490 1.3490 0.8839 0.8839 0.6597 0.5883 0.5883 0.4012 0.1118 0.2782 0.2782 0.2750 0.2382 0.2001 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18892389 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404054.29022440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.60925184 PAW double counting = 61780.32343826 -60156.48841575 entropy T*S EENTRO = -0.02115466 eigenvalues EBANDS = -2315.23735097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.99760618 eV energy without entropy = -400.97645152 energy(sigma->0) = -400.99055463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14076 total energy-change (2. order) :-0.3534260E+01 (-0.1415613E+00) number of electron 674.0000010 magnetization 29.0972763 augmentation part 200.2067484 magnetization 18.7962852 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.015916 electrons x Angstroem Tr[quadrupol] -14346.713046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.657651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56883E+00 rms(broyden)= 0.56881E+00 rms(prec ) = 0.62284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 4.4638 2.1493 1.4845 1.4845 0.8583 0.8583 0.7457 0.6005 0.6005 0.4830 0.1118 0.2778 0.2778 0.3228 0.2523 0.2013 0.2075 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99466871 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404048.85045411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.95802866 PAW double counting = 61739.90175891 -60115.81165461 entropy T*S EENTRO = -0.01509743 eigenvalues EBANDS = -2321.62704169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.53186593 eV energy without entropy = -404.51676850 energy(sigma->0) = -404.52683345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14338 total energy-change (2. order) :-0.3839663E+01 (-0.1651103E+00) number of electron 674.0000010 magnetization 24.8048647 augmentation part 200.0691343 magnetization 16.6172042 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.014870 electrons x Angstroem Tr[quadrupol] -14346.877093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.658773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53855E+00 rms(broyden)= 0.53853E+00 rms(prec ) = 0.58988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 6.1539 2.1006 1.5557 1.5557 0.8962 0.8962 0.6915 0.6157 0.6157 0.4745 0.4745 0.1118 0.2780 0.2780 0.3211 0.2428 0.2115 0.2008 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99354755 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404041.55833784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85731588 PAW double counting = 61662.87449021 -60038.26497695 entropy T*S EENTRO = -0.01946704 eigenvalues EBANDS = -2330.17202612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37152869 eV energy without entropy = -408.35206165 energy(sigma->0) = -408.36503967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13390 total energy-change (2. order) :-0.2414741E+01 (-0.7668161E-01) number of electron 674.0000010 magnetization 23.2424925 augmentation part 200.0153147 magnetization 16.9135765 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.017304 electrons x Angstroem Tr[quadrupol] -14347.042949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.663357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52732E+00 rms(broyden)= 0.52731E+00 rms(prec ) = 0.55506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 6.5099 2.0852 1.5791 1.5791 0.9227 0.9227 0.6275 0.6275 0.6508 0.4803 0.4803 0.1118 0.3305 0.2783 0.2783 0.2443 0.2156 0.2016 0.1974 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98896128 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404032.69241716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63626717 PAW double counting = 61620.92601773 -59996.40110629 entropy T*S EENTRO = -0.02852070 eigenvalues EBANDS = -2339.13339776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78627012 eV energy without entropy = -410.75774942 energy(sigma->0) = -410.77676322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10995 total energy-change (2. order) :-0.9771825E+00 (-0.9771350E-02) number of electron 674.0000010 magnetization 24.5143778 augmentation part 200.0070390 magnetization 19.0520887 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.030384 electrons x Angstroem Tr[quadrupol] -14347.034704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.074141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54287E+00 rms(broyden)= 0.54287E+00 rms(prec ) = 0.57134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 6.4557 2.0982 1.5207 1.5207 0.7456 0.8656 0.8656 0.7398 0.6061 0.6061 0.5809 0.5809 0.1118 0.3320 0.2780 0.2780 0.2563 0.2372 0.2090 0.2005 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57815868 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404026.91693687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64283015 PAW double counting = 61612.71024844 -59988.41887714 entropy T*S EENTRO = -0.02873918 eigenvalues EBANDS = -2344.24806227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76345258 eV energy without entropy = -411.73471340 energy(sigma->0) = -411.75387286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) : 0.3873089E+00 (-0.4377096E-02) number of electron 674.0000010 magnetization 27.0878064 augmentation part 200.0178331 magnetization 20.7857303 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.009845 electrons x Angstroem Tr[quadrupol] -14347.061792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.348027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50160E+00 rms(broyden)= 0.50160E+00 rms(prec ) = 0.52142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 6.3062 1.8965 2.0936 1.4913 1.4913 0.8528 0.8528 0.7873 0.6009 0.6009 0.6335 0.6335 0.1118 0.3495 0.2778 0.2778 0.3102 0.2515 0.2386 0.2091 0.2007 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30429713 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404032.15233414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09724188 PAW double counting = 61616.24296046 -59991.68738470 entropy T*S EENTRO = -0.02816266 eigenvalues EBANDS = -2340.07068727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37614368 eV energy without entropy = -411.34798102 energy(sigma->0) = -411.36675613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) : 0.6285833E+00 (-0.1053331E-01) number of electron 674.0000010 magnetization 28.8591348 augmentation part 200.0153004 magnetization 21.1209770 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.008331 electrons x Angstroem Tr[quadrupol] -14347.103456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.319377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48322E+00 rms(broyden)= 0.48321E+00 rms(prec ) = 0.50194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 6.2302 2.9153 2.0979 1.4834 1.4834 0.8620 0.8620 0.7499 0.6793 0.6793 0.6050 0.6050 0.3914 0.1118 0.3292 0.2778 0.2778 0.2648 0.2445 0.2224 0.2007 0.2075 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97170212 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404040.12580600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90041669 PAW double counting = 61637.46356304 -60012.80160390 entropy T*S EENTRO = -0.01739261 eigenvalues EBANDS = -2333.05636530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.74756034 eV energy without entropy = -410.73016773 energy(sigma->0) = -410.74176280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) : 0.1470882E+00 (-0.3467574E-02) number of electron 674.0000010 magnetization 31.7838585 augmentation part 200.0137403 magnetization 23.2692235 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.011559 electrons x Angstroem Tr[quadrupol] -14347.129112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.477623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47922E+00 rms(broyden)= 0.47922E+00 rms(prec ) = 0.49666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 6.0797 4.2948 2.1085 1.4742 1.4742 0.8859 0.8859 0.7276 0.7276 0.6938 0.6085 0.6085 0.4181 0.1118 0.3618 0.2780 0.2780 0.3083 0.2513 0.2348 0.2086 0.2006 0.1870 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12994608 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404043.79189066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17062162 PAW double counting = 61654.07892613 -60029.49249931 entropy T*S EENTRO = -0.01076578 eigenvalues EBANDS = -2329.60273584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60047215 eV energy without entropy = -410.58970636 energy(sigma->0) = -410.59688355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) : 0.2718438E+00 (-0.4441573E-02) number of electron 674.0000010 magnetization 24.1853955 augmentation part 200.0118711 magnetization 14.7365371 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.018580 electrons x Angstroem Tr[quadrupol] -14347.210822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.767724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53311E+00 rms(broyden)= 0.53311E+00 rms(prec ) = 0.54514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 7.2640 1.7721 1.7721 2.1121 1.4816 1.4816 0.9481 0.9481 0.8257 0.8257 0.6009 0.6009 0.6721 0.5288 0.1118 0.3627 0.2779 0.2779 0.3106 0.2523 0.2373 0.2089 0.2007 0.1880 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42004095 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404049.27182629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64701001 PAW double counting = 61681.54272816 -60057.13442160 entropy T*S EENTRO = -0.00879245 eigenvalues EBANDS = -2324.44129271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32862832 eV energy without entropy = -410.31983587 energy(sigma->0) = -410.32569750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14082 total energy-change (2. order) :-0.1455875E+01 (-0.4519903E-01) number of electron 674.0000010 magnetization 13.5529135 augmentation part 200.0078427 magnetization 7.0487005 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.025191 electrons x Angstroem Tr[quadrupol] -14346.855852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.890567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51837E+00 rms(broyden)= 0.51836E+00 rms(prec ) = 0.53345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 10.6944 2.2982 2.2982 2.1468 1.4831 1.4831 1.0600 1.0600 0.8622 0.8622 0.6007 0.6007 0.5928 0.5928 0.4037 0.1118 0.2779 0.2779 0.3347 0.3022 0.2518 0.2373 0.2089 0.2007 0.1877 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54287604 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -404022.23505924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93796552 PAW double counting = 61600.20724543 -59975.78381336 entropy T*S EENTRO = -0.02796539 eigenvalues EBANDS = -2351.34367837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78450374 eV energy without entropy = -411.75653835 energy(sigma->0) = -411.77518194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15353 total energy-change (2. order) :-0.6799990E+00 (-0.7966263E-01) number of electron 674.0000010 magnetization 5.2760792 augmentation part 200.0307180 magnetization 3.2035497 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.041051 electrons x Angstroem Tr[quadrupol] -14346.249547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 1.451230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53270E+00 rms(broyden)= 0.53267E+00 rms(prec ) = 0.53911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 15.2871 2.4514 2.4514 2.1697 1.4561 1.4561 1.0838 1.0838 0.8042 0.8042 0.6059 0.6059 0.6045 0.6045 0.5183 0.1118 0.3532 0.2779 0.2779 0.3120 0.2789 0.2522 0.2365 0.2089 0.2007 0.1878 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10350766 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403975.76072976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95280777 PAW double counting = 61497.96060131 -59874.06453064 entropy T*S EENTRO = 0.00552388 eigenvalues EBANDS = -2397.57960853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.46450270 eV energy without entropy = -412.47002658 energy(sigma->0) = -412.46634400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14115 total energy-change (2. order) :-0.1206345E+01 (-0.2743384E-01) number of electron 674.0000010 magnetization 4.0230596 augmentation part 200.0726933 magnetization 3.1876934 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.053199 electrons x Angstroem Tr[quadrupol] -14345.718717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 1.563244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34950E+00 rms(broyden)= 0.34949E+00 rms(prec ) = 0.36161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 15.6420 2.4221 2.4221 2.1522 1.4782 1.4782 1.0879 1.0879 0.7453 0.7453 0.6074 0.6074 0.6290 0.6290 0.5500 0.1118 0.3500 0.2779 0.2779 0.3113 0.2962 0.2545 0.2356 0.2086 0.2007 0.1821 0.1867 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21548847 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403946.15804617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59831011 PAW double counting = 61438.05983472 -59814.30242723 entropy T*S EENTRO = 0.00742561 eigenvalues EBANDS = -2427.00935852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67084739 eV energy without entropy = -413.67827300 energy(sigma->0) = -413.67332259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.1985989E+00 (-0.2164029E-02) number of electron 674.0000010 magnetization 5.4916248 augmentation part 200.0860831 magnetization 4.9395304 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.048384 electrons x Angstroem Tr[quadrupol] -14345.524029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 1.277400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28110E+00 rms(broyden)= 0.28110E+00 rms(prec ) = 0.28711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 15.2266 2.4107 2.4107 2.0910 1.5385 1.5385 1.1050 1.1050 0.6982 0.6982 0.6518 0.6415 0.6415 0.5797 0.5797 0.5131 0.4100 0.1118 0.2779 0.2779 0.3360 0.3018 0.2515 0.2377 0.2091 0.2007 0.2038 0.1877 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92965850 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403938.86609394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32522003 PAW double counting = 61448.79761751 -59825.24397961 entropy T*S EENTRO = 0.00338962 eigenvalues EBANDS = -2433.73318404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86944631 eV energy without entropy = -413.87283593 energy(sigma->0) = -413.87057618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) :-0.1362917E+00 (-0.1854113E-02) number of electron 674.0000010 magnetization 5.0373234 augmentation part 200.0956358 magnetization 4.2721970 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.039337 electrons x Angstroem Tr[quadrupol] -14345.488252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 1.038537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24419E+00 rms(broyden)= 0.24419E+00 rms(prec ) = 0.25300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 17.9046 2.4620 2.4620 1.7473 1.7254 1.7254 1.2506 1.2506 0.9122 0.9122 0.7368 0.7368 0.6025 0.6025 0.5958 0.5958 0.4525 0.1118 0.3563 0.2779 0.2779 0.3131 0.2806 0.2519 0.2371 0.2089 0.2007 0.1877 0.1827 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69081886 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403937.68667586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11757070 PAW double counting = 61498.46264606 -59875.37520947 entropy T*S EENTRO = 0.00609783 eigenvalues EBANDS = -2434.13891176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00573801 eV energy without entropy = -414.01183584 energy(sigma->0) = -414.00777062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11292 total energy-change (2. order) :-0.4378755E+00 (-0.3532774E-02) number of electron 674.0000010 magnetization 2.4093659 augmentation part 200.1500655 magnetization 1.7658698 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.038840 electrons x Angstroem Tr[quadrupol] -14345.077324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 0.793649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18078E+00 rms(broyden)= 0.18078E+00 rms(prec ) = 0.18989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 20.1920 2.3365 2.3365 1.9127 1.9127 1.6058 1.3209 1.3209 0.9480 0.9480 0.7725 0.7725 0.6044 0.6044 0.6138 0.6138 0.5335 0.1118 0.3619 0.3619 0.2779 0.2779 0.3106 0.2703 0.2511 0.2372 0.2089 0.2007 0.1877 0.1827 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44593232 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403919.40719989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38266273 PAW double counting = 61571.96730261 -59950.05773170 entropy T*S EENTRO = 0.00433013 eigenvalues EBANDS = -2450.69683536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44361355 eV energy without entropy = -414.44794368 energy(sigma->0) = -414.44505693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.4948237E+00 (-0.3448861E-02) number of electron 674.0000010 magnetization 1.3124148 augmentation part 200.1931109 magnetization 1.1354503 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.049461 electrons x Angstroem Tr[quadrupol] -14344.620438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 0.567959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12485E+00 rms(broyden)= 0.12485E+00 rms(prec ) = 0.13300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 21.2189 2.2529 2.2529 2.1757 2.1757 1.4178 1.4178 1.4516 1.0323 1.0323 0.8285 0.8285 0.6016 0.6016 0.6253 0.6154 0.6154 0.4155 0.1118 0.3643 0.2779 0.2779 0.3145 0.2945 0.2578 0.2522 0.2370 0.2089 0.2007 0.1877 0.1827 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22021457 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403898.81049887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73738633 PAW double counting = 61563.39987789 -59941.81907662 entropy T*S EENTRO = -0.00055209 eigenvalues EBANDS = -2470.58371406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93843722 eV energy without entropy = -414.93788513 energy(sigma->0) = -414.93825319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10962 total energy-change (2. order) :-0.5875053E+00 (-0.2364312E-02) number of electron 674.0000010 magnetization 1.4050371 augmentation part 200.2279191 magnetization 1.4291624 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.082687 electrons x Angstroem Tr[quadrupol] -14344.149220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 3.663274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12335E+00 rms(broyden)= 0.12335E+00 rms(prec ) = 0.13761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 21.3954 2.2173 2.2173 2.3005 2.3005 1.4473 1.4473 1.3734 1.0618 1.0618 0.8478 0.8478 0.6017 0.6017 0.6684 0.6053 0.6053 0.3991 0.3991 0.1118 0.3464 0.2779 0.2779 0.3158 0.2771 0.2527 0.2368 0.2089 0.2007 0.2279 0.1877 0.1827 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.31540083 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403878.15129904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03075982 PAW double counting = 61571.22481772 -59949.94508040 entropy T*S EENTRO = -0.00078696 eigenvalues EBANDS = -2493.91768007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52594248 eV energy without entropy = -415.52515552 energy(sigma->0) = -415.52568016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.2657577E+00 (-0.1221706E-02) number of electron 674.0000010 magnetization 1.7774398 augmentation part 200.2366652 magnetization 1.7813867 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.097284 electrons x Angstroem Tr[quadrupol] -14343.953168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 5.761272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90138E-01 rms(broyden)= 0.90136E-01 rms(prec ) = 0.10442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 21.7028 2.4347 2.4347 2.1483 2.1483 1.4486 1.4486 1.1781 1.0972 1.0972 0.8992 0.8992 0.6935 0.6935 0.6947 0.6024 0.6024 0.5699 0.4613 0.1118 0.3608 0.2779 0.2779 0.3193 0.2994 0.2618 0.2511 0.2372 0.2089 0.2007 0.1877 0.1827 0.1684 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.41332215 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403869.34848707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73745878 PAW double counting = 61580.94944920 -59959.77332944 entropy T*S EENTRO = -0.00151963 eigenvalues EBANDS = -2504.68651976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79170016 eV energy without entropy = -415.79018053 energy(sigma->0) = -415.79119362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11183 total energy-change (2. order) :-0.1304481E+00 (-0.1527081E-02) number of electron 674.0000010 magnetization 1.2227249 augmentation part 200.2362123 magnetization 1.1444985 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.097935 electrons x Angstroem Tr[quadrupol] -14343.584483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction 6.384261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75262E-01 rms(broyden)= 0.75260E-01 rms(prec ) = 0.80149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 22.3730 2.3424 2.3424 2.1016 2.1016 1.6527 1.3466 1.3466 1.2512 0.9606 0.9606 0.8582 0.8582 0.7697 0.6018 0.6018 0.6312 0.6312 0.5035 0.1118 0.3630 0.3630 0.2779 0.2779 0.3154 0.2878 0.2537 0.2521 0.2372 0.2089 0.2007 0.1877 0.1827 0.1693 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03630721 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403859.05753555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61299779 PAW double counting = 61589.19979066 -59968.02232562 entropy T*S EENTRO = -0.00145303 eigenvalues EBANDS = -2515.60785531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92214823 eV energy without entropy = -415.92069521 energy(sigma->0) = -415.92166389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.1017670E+00 (-0.1512570E-02) number of electron 674.0000010 magnetization 0.6022178 augmentation part 200.2372660 magnetization 0.6077319 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.099307 electrons x Angstroem Tr[quadrupol] -14343.105119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000289 eV added-field ion interaction 6.473684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57192E-01 rms(broyden)= 0.57190E-01 rms(prec ) = 0.58742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 22.8171 2.5475 2.5475 2.4704 2.1251 2.1251 1.3410 1.3410 1.0137 1.0137 1.0571 0.8674 0.8674 0.7431 0.7431 0.6011 0.6011 0.5919 0.5919 0.4388 0.1118 0.3703 0.2779 0.2779 0.3229 0.3105 0.2776 0.2533 0.2504 0.2372 0.2089 0.2007 0.1877 0.1827 0.1690 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.12572269 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403844.91729050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52218076 PAW double counting = 61575.44298415 -59954.06607234 entropy T*S EENTRO = -0.00082716 eigenvalues EBANDS = -2530.04853845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02391525 eV energy without entropy = -416.02308809 energy(sigma->0) = -416.02363953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11581 total energy-change (2. order) :-0.1359452E+00 (-0.1383048E-02) number of electron 674.0000010 magnetization 0.7586843 augmentation part 200.2384787 magnetization 0.8582211 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.102940 electrons x Angstroem Tr[quadrupol] -14342.628911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction 6.403385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62832E-01 rms(broyden)= 0.62831E-01 rms(prec ) = 0.66440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 22.8472 3.3020 2.5709 2.5709 2.1528 2.1528 1.3944 1.3944 1.1660 1.0326 1.0326 0.8987 0.8987 0.7538 0.7538 0.6024 0.6024 0.6123 0.6123 0.4874 0.1118 0.3857 0.3738 0.2779 0.2779 0.3182 0.3061 0.2763 0.2373 0.2515 0.2478 0.2089 0.2007 0.1877 0.1827 0.1690 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.05540199 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403830.60177417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38600246 PAW double counting = 61560.71344526 -59939.12425153 entropy T*S EENTRO = -0.00004413 eigenvalues EBANDS = -2544.50656598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15986048 eV energy without entropy = -416.15981636 energy(sigma->0) = -416.15984577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12243 total energy-change (2. order) :-0.8694312E-01 (-0.2456135E-02) number of electron 674.0000010 magnetization 0.8197822 augmentation part 200.2320778 magnetization 0.8304925 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.101229 electrons x Angstroem Tr[quadrupol] -14341.948246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction 5.692847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53151E-01 rms(broyden)= 0.53150E-01 rms(prec ) = 0.58072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 22.8796 5.0534 2.1410 2.1410 2.0918 2.0918 1.8693 1.4026 1.4026 0.9862 0.9862 0.9160 0.9160 0.8849 0.8849 0.6020 0.6020 0.6410 0.5915 0.5915 0.4418 0.1118 0.3754 0.3519 0.2779 0.2779 0.3125 0.3023 0.2725 0.2373 0.2510 0.2481 0.2089 0.2007 0.1877 0.1827 0.1690 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34487433 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403812.24583271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29720037 PAW double counting = 61561.70183977 -59939.97396514 entropy T*S EENTRO = 0.00017479 eigenvalues EBANDS = -2562.28902064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24680360 eV energy without entropy = -416.24697839 energy(sigma->0) = -416.24686187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11629 total energy-change (2. order) :-0.9997019E-01 (-0.1097110E-02) number of electron 674.0000010 magnetization 0.6226170 augmentation part 200.2296154 magnetization 0.5652018 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.094282 electrons x Angstroem Tr[quadrupol] -14341.500832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 4.739602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45422E-01 rms(broyden)= 0.45421E-01 rms(prec ) = 0.50942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 23.0472 5.4084 2.1189 2.1189 2.2457 2.2457 1.9071 1.3582 1.3582 0.9770 0.9770 0.9671 0.9671 0.8807 0.8807 0.6017 0.6017 0.6732 0.5958 0.5958 0.1118 0.4172 0.3883 0.2779 0.2779 0.3511 0.3511 0.3152 0.2986 0.2700 0.2517 0.2373 0.2470 0.2089 0.2007 0.1877 0.1827 0.1690 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39166929 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403800.01252476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16111076 PAW double counting = 61570.16117433 -59948.47366682 entropy T*S EENTRO = -0.00036624 eigenvalues EBANDS = -2573.49209598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34677380 eV energy without entropy = -416.34640756 energy(sigma->0) = -416.34665172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.6797512E-01 (-0.2163580E-03) number of electron 674.0000010 magnetization 0.4680524 augmentation part 200.2316914 magnetization 0.4183141 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.089166 electrons x Angstroem Tr[quadrupol] -14341.375709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 4.216336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34478E-01 rms(broyden)= 0.34477E-01 rms(prec ) = 0.38475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 23.1129 6.1767 2.3416 2.3416 2.1066 2.1066 1.5469 1.5469 1.3264 1.3264 1.1105 0.9670 0.9670 0.8522 0.8522 0.7563 0.6022 0.6022 0.6301 0.6301 0.5701 0.5701 0.4098 0.1118 0.3719 0.2779 0.2779 0.3324 0.3088 0.2974 0.2714 0.2373 0.2513 0.2474 0.2089 0.2007 0.1877 0.1827 0.1690 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.86843100 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.17691416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06426104 PAW double counting = 61569.41944812 -59947.74118996 entropy T*S EENTRO = -0.00057521 eigenvalues EBANDS = -2576.76613537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41474892 eV energy without entropy = -416.41417371 energy(sigma->0) = -416.41455718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.6215003E-01 (-0.3596325E-03) number of electron 674.0000010 magnetization 0.3802009 augmentation part 200.2315443 magnetization 0.3276807 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.075191 electrons x Angstroem Tr[quadrupol] -14341.274054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 3.331198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25743E-01 rms(broyden)= 0.25742E-01 rms(prec ) = 0.27954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 22.9253 8.1733 2.3283 2.3283 2.1099 2.1099 2.0241 1.3339 1.3339 1.4797 1.4330 0.9741 0.9741 0.8567 0.8567 0.6020 0.6020 0.7070 0.6735 0.6735 0.5962 0.5962 0.4295 0.1118 0.3878 0.3565 0.2779 0.2779 0.3212 0.3072 0.2950 0.2701 0.2373 0.2514 0.2473 0.2089 0.2007 0.1877 0.1827 0.1690 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.98336020 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403794.06166104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99109735 PAW double counting = 61569.42850181 -59947.72239744 entropy T*S EENTRO = -0.00061011 eigenvalues EBANDS = -2578.01311535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47689895 eV energy without entropy = -416.47628884 energy(sigma->0) = -416.47669558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) :-0.7357327E-01 (-0.3296605E-03) number of electron 674.0000010 magnetization 0.2023415 augmentation part 200.2296869 magnetization 0.1426419 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.060123 electrons x Angstroem Tr[quadrupol] -14341.160813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 2.484238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19934E-01 rms(broyden)= 0.19933E-01 rms(prec ) = 0.22405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 22.9347 9.4686 2.3734 2.3734 2.2844 2.1108 2.1108 1.3386 1.3386 1.4587 1.4587 0.9784 0.9784 0.8671 0.8671 0.7392 0.7392 0.6020 0.6020 0.6827 0.5924 0.5924 0.4528 0.4169 0.1118 0.3641 0.2779 0.2779 0.3376 0.3099 0.2977 0.2705 0.2705 0.2373 0.2512 0.2473 0.2089 0.2007 0.1877 0.1827 0.1690 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.13645966 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403792.00513065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91852609 PAW double counting = 61573.76378832 -59952.06068602 entropy T*S EENTRO = -0.00052700 eigenvalues EBANDS = -2579.22082823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55047222 eV energy without entropy = -416.54994522 energy(sigma->0) = -416.55029655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.5226567E-01 (-0.8719584E-04) number of electron 674.0000010 magnetization -0.0596250 augmentation part 200.2304045 magnetization -0.0913559 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.053748 electrons x Angstroem Tr[quadrupol] -14341.115731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 2.060469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10850E-01 rms(broyden)= 0.10849E-01 rms(prec ) = 0.12952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 23.3207 10.1385 2.4588 2.4588 2.3754 2.1083 2.1083 1.3432 1.3432 1.4362 1.4362 0.9773 0.9773 0.8773 0.8773 0.8045 0.8045 0.7817 0.6020 0.6020 0.6087 0.5847 0.5847 0.4581 0.1118 0.3827 0.3678 0.2779 0.2779 0.3266 0.3075 0.2994 0.2711 0.2089 0.2007 0.2373 0.2469 0.2511 0.2504 0.1877 0.1827 0.1690 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71271205 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403791.05810545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86875190 PAW double counting = 61573.81761629 -59952.12003472 entropy T*S EENTRO = -0.00060127 eigenvalues EBANDS = -2579.74100230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60273789 eV energy without entropy = -416.60213662 energy(sigma->0) = -416.60253746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.4302024E-01 (-0.6057293E-04) number of electron 674.0000010 magnetization -0.1564737 augmentation part 200.2336958 magnetization -0.1379455 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.047919 electrons x Angstroem Tr[quadrupol] -14341.119066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 1.836998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11950E-01 rms(broyden)= 0.11950E-01 rms(prec ) = 0.12380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 23.5043 10.6459 2.5895 2.4712 2.4712 2.1083 2.1083 1.5206 1.3409 1.3409 1.2268 1.2268 0.9779 0.9779 0.8703 0.8703 0.8493 0.8493 0.6020 0.6020 0.6311 0.6004 0.6004 0.4528 0.1118 0.3822 0.3822 0.2779 0.2779 0.3527 0.3219 0.3106 0.2950 0.2705 0.2089 0.2007 0.2373 0.2514 0.2479 0.2464 0.1877 0.1827 0.1690 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48925793 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403790.92914112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82243480 PAW double counting = 61571.52374032 -59949.84191334 entropy T*S EENTRO = -0.00054753 eigenvalues EBANDS = -2579.62751480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64575812 eV energy without entropy = -416.64521059 energy(sigma->0) = -416.64557561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.3269586E-01 (-0.3183688E-04) number of electron 674.0000010 magnetization 0.0007768 augmentation part 200.2350386 magnetization 0.0392552 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.039262 electrons x Angstroem Tr[quadrupol] -14341.135764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 1.505135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11526E-01 rms(broyden)= 0.11526E-01 rms(prec ) = 0.11794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 23.4658 11.2519 2.7461 2.1491 1.9212 1.9212 1.3672 1.3672 1.1855 1.1855 1.3008 0.9760 0.9760 0.8233 0.7589 0.7589 0.5751 0.4994 0.4994 0.4947 0.4947 0.4007 0.3576 0.3424 0.1674 0.1688 0.1983 0.1983 0.1827 0.1875 0.2067 0.3136 0.3136 0.2904 0.2904 0.2727 0.2421 0.2513 0.2470 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15741695 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403791.65944844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79077823 PAW double counting = 61571.05836899 -59949.40017936 entropy T*S EENTRO = -0.00056466 eigenvalues EBANDS = -2578.54275131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67845398 eV energy without entropy = -416.67788933 energy(sigma->0) = -416.67826576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) :-0.1029439E-01 (-0.2176584E-04) number of electron 674.0000010 magnetization 0.0322891 augmentation part 200.2326257 magnetization 0.0399029 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.034474 electrons x Angstroem Tr[quadrupol] -14341.142537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.218718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59475E-02 rms(broyden)= 0.59471E-02 rms(prec ) = 0.77732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 23.4069 11.6903 2.6555 2.3708 1.9200 1.9200 1.5758 1.5758 1.1853 1.1853 1.1401 1.1401 0.9232 0.9232 0.7351 0.7351 0.5452 0.5452 0.5488 0.4782 0.4782 0.4603 0.3884 0.3565 0.3331 0.1675 0.1688 0.2012 0.2012 0.1826 0.1875 0.2064 0.3102 0.2931 0.2931 0.2874 0.2720 0.2431 0.2469 0.2505 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87101005 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403792.59241814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78855494 PAW double counting = 61573.56847316 -59951.93000090 entropy T*S EENTRO = -0.00068177 eigenvalues EBANDS = -2577.31161134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68874838 eV energy without entropy = -416.68806660 energy(sigma->0) = -416.68852112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9354 total energy-change (2. order) :-0.9546025E-02 (-0.1159213E-04) number of electron 674.0000010 magnetization 0.0245513 augmentation part 200.2310712 magnetization 0.0234997 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.030037 electrons x Angstroem Tr[quadrupol] -14341.163399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.061876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40440E-02 rms(broyden)= 0.40438E-02 rms(prec ) = 0.50154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 23.4318 11.9282 2.6986 2.6986 1.9378 1.9378 1.7462 1.4305 1.1841 1.1841 1.2563 1.2563 0.9393 0.9393 0.7597 0.7597 0.5812 0.5812 0.5673 0.5673 0.4790 0.4790 0.4101 0.3725 0.3557 0.3288 0.1675 0.1688 0.2001 0.2001 0.1827 0.1874 0.2065 0.3057 0.2926 0.2926 0.2801 0.2720 0.2426 0.2503 0.2503 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71417709 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403793.62908878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78516828 PAW double counting = 61572.91584557 -59951.27608045 entropy T*S EENTRO = -0.00070867 eigenvalues EBANDS = -2576.12553305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69829440 eV energy without entropy = -416.69758573 energy(sigma->0) = -416.69805818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8597 total energy-change (2. order) :-0.3832292E-02 (-0.5814613E-05) number of electron 674.0000010 magnetization 0.0078514 augmentation part 200.2306111 magnetization 0.0071258 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.026114 electrons x Angstroem Tr[quadrupol] -14341.180659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.845271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27797E-02 rms(broyden)= 0.27794E-02 rms(prec ) = 0.30381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 23.4555 12.0055 2.9048 2.9048 1.9520 1.9520 1.9264 1.3573 1.3573 1.1928 1.1928 0.9759 0.9759 0.8436 0.8436 0.7361 0.7361 0.6148 0.6148 0.5770 0.4815 0.4815 0.4518 0.3889 0.3555 0.3415 0.1675 0.1688 0.1826 0.2005 0.2005 0.1875 0.2065 0.3234 0.3063 0.2921 0.2921 0.2704 0.2735 0.2422 0.2503 0.2503 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49757828 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403794.51960182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78566390 PAW double counting = 61571.62808578 -59949.98407158 entropy T*S EENTRO = -0.00071120 eigenvalues EBANDS = -2575.02699566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70212669 eV energy without entropy = -416.70141549 energy(sigma->0) = -416.70188963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7433 total energy-change (2. order) :-0.1277537E-02 (-0.2103873E-05) number of electron 674.0000010 magnetization 0.0023618 augmentation part 200.2306962 magnetization 0.0046673 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.023256 electrons x Angstroem Tr[quadrupol] -14341.191658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.683383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19500E-02 rms(broyden)= 0.19497E-02 rms(prec ) = 0.22452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 23.4160 12.0923 3.5820 2.6907 1.9336 1.9336 2.0218 1.3692 1.3692 1.1631 1.1631 1.2123 1.2123 0.9062 0.9062 0.7822 0.7822 0.6067 0.6067 0.5532 0.5532 0.4670 0.4670 0.4129 0.3857 0.3561 0.3355 0.1674 0.1688 0.2001 0.2001 0.1826 0.1876 0.2063 0.3041 0.3041 0.3131 0.2811 0.2714 0.2714 0.2423 0.2513 0.2467 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33569421 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403795.12053269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78666964 PAW double counting = 61570.71520631 -59949.06878830 entropy T*S EENTRO = -0.00071413 eigenvalues EBANDS = -2574.26886489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70340423 eV energy without entropy = -416.70269010 energy(sigma->0) = -416.70316619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6970 total energy-change (2. order) :-0.7862839E-03 (-0.1348740E-05) number of electron 674.0000010 magnetization -0.0006130 augmentation part 200.2306895 magnetization 0.0019427 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.020803 electrons x Angstroem Tr[quadrupol] -14341.199470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.549226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14983E-02 rms(broyden)= 0.14979E-02 rms(prec ) = 0.18127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 18.5415 11.9232 2.9502 2.6238 2.1340 1.8867 1.8867 1.3772 1.3772 0.8830 0.8830 0.9223 0.8669 0.8669 0.6750 0.6750 0.5398 0.5398 0.5556 0.5556 0.4896 0.1112 0.4101 0.3736 0.3736 0.1677 0.1688 0.1828 0.1877 0.2074 0.3354 0.3107 0.3056 0.2933 0.2350 0.2736 0.2596 0.2680 0.2481 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20154000 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403795.64601237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78829171 PAW double counting = 61570.04240646 -59948.39261436 entropy T*S EENTRO = -0.00070767 eigenvalues EBANDS = -2573.61501990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70419051 eV energy without entropy = -416.70348285 energy(sigma->0) = -416.70395463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6540 total energy-change (2. order) :-0.4628540E-03 (-0.6548315E-06) number of electron 674.0000010 magnetization 0.0010654 augmentation part 200.2307734 magnetization 0.0035248 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.019782 electrons x Angstroem Tr[quadrupol] -14341.195546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.404230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11006E-02 rms(broyden)= 0.11001E-02 rms(prec ) = 0.12235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 19.5720 11.9983 3.2221 2.6427 2.1356 1.7363 1.7363 1.5826 1.5826 0.9116 0.9116 0.9747 0.8558 0.8558 0.6790 0.6790 0.5397 0.5397 0.5639 0.5639 0.5579 0.1117 0.4054 0.3762 0.3762 0.3429 0.1677 0.1688 0.1828 0.1877 0.2082 0.3165 0.3103 0.2328 0.2955 0.2822 0.2742 0.2634 0.2663 0.2480 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05654531 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403795.81975152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78907709 PAW double counting = 61569.83141607 -59948.17997002 entropy T*S EENTRO = -0.00068343 eigenvalues EBANDS = -2573.29921248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70465337 eV energy without entropy = -416.70396994 energy(sigma->0) = -416.70442556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6200 total energy-change (2. order) :-0.3964985E-03 (-0.4593234E-06) number of electron 674.0000010 magnetization -0.0086610 augmentation part 200.2307550 magnetization -0.0071309 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.018974 electrons x Angstroem Tr[quadrupol] -14341.192182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.274494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66768E-03 rms(broyden)= 0.66690E-03 rms(prec ) = 0.71859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 19.9147 11.9806 3.4236 2.6333 2.1070 1.6711 1.6711 1.6810 1.6810 1.2461 0.9002 0.9002 0.8573 0.8573 0.8494 0.6555 0.6555 0.5674 0.5674 0.5220 0.5220 0.1139 0.4187 0.3843 0.3653 0.3653 0.3481 0.1677 0.1688 0.1829 0.1877 0.2091 0.3134 0.3094 0.2295 0.2936 0.2787 0.2698 0.2643 0.2532 0.2427 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92681046 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.02309342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78976455 PAW double counting = 61569.78097305 -59948.12970376 entropy T*S EENTRO = -0.00068163 eigenvalues EBANDS = -2572.96704475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70504987 eV energy without entropy = -416.70436824 energy(sigma->0) = -416.70482266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5627 total energy-change (2. order) :-0.3434507E-03 (-0.3128606E-06) number of electron 674.0000010 magnetization -0.0063563 augmentation part 200.2307915 magnetization -0.0030644 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.016710 electrons x Angstroem Tr[quadrupol] -14341.224597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.889855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18556E-02 rms(broyden)= 0.18553E-02 rms(prec ) = 0.25527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 19.9540 12.0046 3.7974 2.5984 2.0584 2.0584 1.7336 1.7336 1.4585 1.4585 0.8899 0.8899 0.8797 0.8497 0.8497 0.6527 0.6527 0.5951 0.5951 0.0351 0.5920 0.4944 0.4944 0.4079 0.3583 0.3583 0.3629 0.3629 0.1676 0.1688 0.1828 0.1876 0.2086 0.2295 0.3128 0.3082 0.2936 0.2786 0.2427 0.2480 0.2529 0.2646 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54217381 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.15141855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78993455 PAW double counting = 61569.87575730 -59948.22537139 entropy T*S EENTRO = -0.00068635 eigenvalues EBANDS = -2573.45370830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70539332 eV energy without entropy = -416.70470697 energy(sigma->0) = -416.70516453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4607 total energy-change (2. order) :-0.2058620E-03 (-0.2310314E-06) number of electron 674.0000010 magnetization -0.0018063 augmentation part 200.2306684 magnetization 0.0006960 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.015210 electrons x Angstroem Tr[quadrupol] -14341.238816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.082293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17350E-02 rms(broyden)= 0.17347E-02 rms(prec ) = 0.24880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 19.9588 12.0321 3.9080 2.6003 2.1471 2.1471 1.7850 1.7850 1.4064 1.4064 0.8981 0.8981 0.9472 0.8719 0.8719 0.7621 0.6241 0.6241 0.5744 0.5744 0.5409 0.5409 0.0561 0.4080 0.3683 0.3683 0.3672 0.3672 0.1688 0.1676 0.1829 0.1875 0.2077 0.2207 0.3270 0.3107 0.3045 0.2926 0.2730 0.2686 0.2610 0.2423 0.2477 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73461313 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.27039048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79035570 PAW double counting = 61570.02839101 -59948.37868165 entropy T*S EENTRO = -0.00068906 eigenvalues EBANDS = -2573.52712345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70559918 eV energy without entropy = -416.70491012 energy(sigma->0) = -416.70536949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3996 total energy-change (2. order) :-0.7237741E-04 (-0.1135792E-06) number of electron 674.0000010 magnetization -0.0101327 augmentation part 200.2306034 magnetization -0.0087490 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.014832 electrons x Angstroem Tr[quadrupol] -14341.246091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.188119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96537E-03 rms(broyden)= 0.96483E-03 rms(prec ) = 0.13769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 13.6871 11.9482 3.9800 2.5982 2.1706 1.6212 1.6212 1.5945 1.2824 0.8723 0.8723 0.9659 0.9659 0.7509 0.7509 0.7107 0.7107 0.0390 0.5663 0.5663 0.4870 0.4870 0.4050 0.1677 0.1689 0.1829 0.1876 0.3685 0.3448 0.3448 0.3191 0.3156 0.3041 0.2326 0.2888 0.2402 0.2459 0.2521 0.2702 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84043932 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.30832414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79054826 PAW double counting = 61570.07023946 -59948.42066236 entropy T*S EENTRO = -0.00068680 eigenvalues EBANDS = -2573.59515093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70567156 eV energy without entropy = -416.70498476 energy(sigma->0) = -416.70544262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4854 total energy-change (2. order) :-0.1267607E-03 (-0.1288763E-06) number of electron 674.0000010 magnetization -0.0055937 augmentation part 200.2307464 magnetization -0.0020928 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.014952 electrons x Angstroem Tr[quadrupol] -14341.248450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.242371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62193E-03 rms(broyden)= 0.62104E-03 rms(prec ) = 0.65206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 14.2959 12.0088 4.2356 2.6024 2.1637 2.1637 1.5410 1.5410 1.2562 0.8849 0.8849 0.9456 0.9456 0.7501 0.7501 0.7046 0.7046 0.6365 0.6365 0.0333 0.4991 0.4991 0.4090 0.3778 0.3778 0.3689 0.1876 0.1828 0.1688 0.1676 0.3378 0.3139 0.3179 0.2314 0.2977 0.2399 0.2457 0.2521 0.2790 0.2729 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89469149 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.33967763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79034737 PAW double counting = 61570.04107922 -59948.39235668 entropy T*S EENTRO = -0.00068057 eigenvalues EBANDS = -2573.61712713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70579832 eV energy without entropy = -416.70511774 energy(sigma->0) = -416.70557146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4406 total energy-change (2. order) :-0.1170870E-03 (-0.1227726E-06) number of electron 674.0000010 magnetization -0.0047972 augmentation part 200.2306449 magnetization -0.0025817 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.015092 electrons x Angstroem Tr[quadrupol] -14341.245290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.208937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10526E-02 rms(broyden)= 0.10521E-02 rms(prec ) = 0.14785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 14.3596 12.0233 4.2577 2.6715 2.3518 2.3518 1.5321 1.5321 1.2502 0.8504 0.8504 0.9839 0.9839 0.9144 0.7431 0.7431 0.7151 0.7151 0.0249 0.5723 0.5723 0.5061 0.4413 0.4270 0.1677 0.1688 0.1827 0.1876 0.3847 0.3628 0.3437 0.3437 0.2300 0.3141 0.3148 0.2962 0.2398 0.2457 0.2470 0.2751 0.2694 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86125756 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.40927192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79070411 PAW double counting = 61570.14080707 -59948.49208626 entropy T*S EENTRO = -0.00068131 eigenvalues EBANDS = -2573.51457027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70591540 eV energy without entropy = -416.70523409 energy(sigma->0) = -416.70568830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2700 total energy-change (2. order) :-0.5948062E-04 (-0.1872912E-07) number of electron 674.0000010 magnetization -0.0042902 augmentation part 200.2306413 magnetization -0.0022774 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.015165 electrons x Angstroem Tr[quadrupol] -14341.240016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.169556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75352E-03 rms(broyden)= 0.75286E-03 rms(prec ) = 0.10434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 14.4866 12.0021 4.2590 2.6884 2.5391 2.3437 1.5268 1.5268 1.2081 1.2081 0.8871 0.8871 0.9385 0.9385 0.7502 0.7502 0.7164 0.7164 0.0249 0.5954 0.5954 0.4848 0.4848 0.4110 0.4110 0.1677 0.1688 0.1828 0.1870 0.3883 0.3655 0.3337 0.3165 0.3165 0.3239 0.2287 0.2956 0.2396 0.2457 0.2503 0.2737 0.2672 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82187644 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.39272221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79061104 PAW double counting = 61570.17876839 -59948.52987251 entropy T*S EENTRO = -0.00068171 eigenvalues EBANDS = -2573.49187994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70597489 eV energy without entropy = -416.70529317 energy(sigma->0) = -416.70574765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2548 total energy-change (2. order) :-0.5432676E-04 (-0.1210507E-07) number of electron 674.0000010 magnetization -0.0023525 augmentation part 200.2306213 magnetization -0.0005970 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.015201 electrons x Angstroem Tr[quadrupol] -14341.235278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.126999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43772E-03 rms(broyden)= 0.43657E-03 rms(prec ) = 0.53422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 14.6684 11.9789 4.3283 2.8721 2.6951 2.2650 1.5212 1.5212 1.2724 1.2724 0.9222 0.9222 0.9210 0.9210 0.7773 0.7773 0.7555 0.7024 0.7024 0.0192 0.5870 0.5870 0.4925 0.4925 0.4206 0.1677 0.1687 0.1828 0.1855 0.3813 0.3701 0.3421 0.3421 0.2057 0.3180 0.3145 0.2351 0.2963 0.2452 0.2516 0.2516 0.2800 0.2728 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77931976 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.38340966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79056713 PAW double counting = 61570.18146004 -59948.53237419 entropy T*S EENTRO = -0.00068319 eigenvalues EBANDS = -2573.45883472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70602921 eV energy without entropy = -416.70534603 energy(sigma->0) = -416.70580148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3443 total energy-change (2. order) :-0.1003357E-03 (-0.5601288E-07) number of electron 674.0000010 magnetization -0.0029290 augmentation part 200.2305605 magnetization -0.0018184 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.015215 electrons x Angstroem Tr[quadrupol] -14341.229859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.082602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27727E-03 rms(broyden)= 0.27546E-03 rms(prec ) = 0.30040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 11.6440 4.0770 4.0770 3.3761 2.5358 2.1315 1.8613 1.1920 1.1920 0.8911 0.8911 1.0101 0.8641 0.8641 0.6222 0.6222 0.7119 0.7119 0.0122 0.4949 0.4473 0.4473 0.4141 0.1678 0.1685 0.1831 0.1825 0.3907 0.3759 0.3260 0.3260 0.2409 0.2474 0.2514 0.2562 0.2988 0.2948 0.2918 0.2697 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73492245 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.39516806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79062991 PAW double counting = 61570.16747650 -59948.51821106 entropy T*S EENTRO = -0.00068497 eigenvalues EBANDS = -2573.40301993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70612955 eV energy without entropy = -416.70544457 energy(sigma->0) = -416.70590122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3482 total energy-change (2. order) :-0.1275100E-03 (-0.6157732E-07) number of electron 674.0000010 magnetization -0.0019731 augmentation part 200.2305495 magnetization -0.0009117 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.015448 electrons x Angstroem Tr[quadrupol] -14341.221448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.007059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29817E-03 rms(broyden)= 0.29648E-03 rms(prec ) = 0.36701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 11.7840 4.2383 4.2383 3.4206 2.2095 2.2095 2.1783 1.2072 1.2072 1.1061 0.9029 0.9029 0.8477 0.8477 0.6609 0.6609 0.7594 0.6733 0.0094 0.5983 0.4826 0.4302 0.4302 0.4083 0.3800 0.3729 0.1678 0.1685 0.1831 0.1785 0.3301 0.3197 0.2993 0.2976 0.2335 0.2699 0.2556 0.2518 0.2518 0.2461 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65937867 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.38343619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79045375 PAW double counting = 61570.11699507 -59948.46758225 entropy T*S EENTRO = -0.00068409 eigenvalues EBANDS = -2573.33930765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70625706 eV energy without entropy = -416.70557297 energy(sigma->0) = -416.70602903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2836 total energy-change (2. order) :-0.4833128E-04 (-0.2458271E-07) number of electron 674.0000010 magnetization -0.0007572 augmentation part 200.2305437 magnetization -0.0000320 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.015566 electrons x Angstroem Tr[quadrupol] -14341.214786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.921817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24870E-03 rms(broyden)= 0.24668E-03 rms(prec ) = 0.31499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1372 11.8263 4.0426 4.0426 3.4568 2.5701 2.5701 2.1569 1.1831 1.1831 1.1703 0.9035 0.9035 0.8959 0.7984 0.7984 0.6876 0.6876 0.6643 0.6643 0.0090 0.5414 0.4264 0.4264 0.4121 0.3944 0.3752 0.1679 0.1685 0.1782 0.1832 0.2092 0.3304 0.3228 0.2988 0.2988 0.2745 0.2745 0.2689 0.2418 0.2551 0.2529 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57413747 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.37726760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79041268 PAW double counting = 61570.10249378 -59948.45302687 entropy T*S EENTRO = -0.00068379 eigenvalues EBANDS = -2573.26029667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70630539 eV energy without entropy = -416.70562160 energy(sigma->0) = -416.70607746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2886 total energy-change (2. order) :-0.4212443E-04 (-0.2727107E-07) number of electron 674.0000010 magnetization -0.0006558 augmentation part 200.2305310 magnetization -0.0002731 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.015615 electrons x Angstroem Tr[quadrupol] -14341.210567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.878156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11198E-03 rms(broyden)= 0.10742E-03 rms(prec ) = 0.11668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 11.8884 4.8068 3.5959 3.5959 2.6917 2.6917 2.1463 1.2992 1.1855 1.1855 0.9003 0.9003 0.9809 0.8918 0.8918 0.6998 0.6998 0.6975 0.6975 0.0120 0.5991 0.5039 0.4197 0.4197 0.4133 0.1676 0.1684 0.1765 0.1765 0.1831 0.3852 0.3725 0.3227 0.3227 0.2383 0.2962 0.2962 0.2918 0.2465 0.2505 0.2572 0.2740 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53047578 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.36726434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79036563 PAW double counting = 61570.09805412 -59948.44858120 entropy T*S EENTRO = -0.00068433 eigenvalues EBANDS = -2573.22663878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70634751 eV energy without entropy = -416.70566318 energy(sigma->0) = -416.70611940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) :-0.5944382E-04 (-0.5125054E-07) number of electron 674.0000010 magnetization -0.0007937 augmentation part 200.2305463 magnetization -0.0005455 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.016016 electrons x Angstroem Tr[quadrupol] -14341.181674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.375051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17219E-03 rms(broyden)= 0.16927E-03 rms(prec ) = 0.23299E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1601 11.8996 5.1526 3.6163 3.6163 2.6096 2.6096 2.1018 2.0042 1.2487 1.2487 0.8889 0.8889 1.0146 0.8642 0.8642 0.7982 0.6976 0.6976 0.0112 0.6556 0.5913 0.5913 0.4195 0.4195 0.4481 0.4157 0.3889 0.1831 0.1765 0.1765 0.1677 0.1682 0.3613 0.2265 0.3236 0.3236 0.2925 0.2925 0.2962 0.2455 0.2508 0.2536 0.2726 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02737048 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.35224704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79024253 PAW double counting = 61570.08902044 -59948.43957814 entropy T*S EENTRO = -0.00068355 eigenvalues EBANDS = -2572.73845730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70640696 eV energy without entropy = -416.70572340 energy(sigma->0) = -416.70617911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2923 total energy-change (2. order) :-0.2969545E-04 (-0.2827486E-07) number of electron 674.0000010 magnetization 0.0004641 augmentation part 200.2305480 magnetization 0.0007106 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.015924 electrons x Angstroem Tr[quadrupol] -14341.168580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.135348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14005E-03 rms(broyden)= 0.13643E-03 rms(prec ) = 0.18718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 11.6786 6.6151 5.2496 3.7020 2.3538 2.3538 2.1120 1.6198 1.1697 1.0528 0.8630 0.8630 0.8535 0.8042 0.8042 0.7092 0.0106 0.5977 0.5645 0.5645 0.5321 0.4335 0.4335 0.4284 0.3930 0.1683 0.1679 0.1776 0.1776 0.3581 0.3325 0.3121 0.3013 0.3013 0.2410 0.2464 0.2517 0.2708 0.2708 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78766730 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.34558171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79017282 PAW double counting = 61570.08975455 -59948.44033784 entropy T*S EENTRO = -0.00068501 eigenvalues EBANDS = -2572.50535239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70643665 eV energy without entropy = -416.70575164 energy(sigma->0) = -416.70620832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2743 total energy-change (2. order) :-0.1924822E-04 (-0.2185448E-07) number of electron 674.0000010 magnetization 0.0002176 augmentation part 200.2305384 magnetization 0.0001587 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.015793 electrons x Angstroem Tr[quadrupol] -14341.165548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.087110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18117E-03 rms(broyden)= 0.17839E-03 rms(prec ) = 0.25844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 11.6904 7.0522 5.3206 3.7028 2.4035 2.4035 2.1279 1.6753 1.1774 0.9922 0.9922 0.8895 0.8895 0.7791 0.7791 0.7866 0.0106 0.6070 0.6070 0.5638 0.5638 0.4279 0.4279 0.4562 0.3890 0.3890 0.1684 0.1679 0.1778 0.1778 0.3369 0.3245 0.3094 0.2963 0.2963 0.2363 0.2461 0.2523 0.2619 0.2770 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73943007 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.34517181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79018354 PAW double counting = 61570.09855384 -59948.44912354 entropy T*S EENTRO = -0.00068523 eigenvalues EBANDS = -2572.45756839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70645590 eV energy without entropy = -416.70577067 energy(sigma->0) = -416.70622749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2405 total energy-change (2. order) :-0.7517199E-05 (-0.1040454E-07) number of electron 674.0000010 magnetization 0.0002176 augmentation part 200.2305384 magnetization 0.0001587 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.015753 electrons x Angstroem Tr[quadrupol] -14341.165326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.086889 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73920848 Ewald energy TEWEN = 353919.96729231 -Hartree energ DENC = -403796.34398594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79017517 PAW double counting = 61570.09442203 -59948.44495752 entropy T*S EENTRO = -0.00068509 eigenvalues EBANDS = -2572.45856617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70646342 eV energy without entropy = -416.70577833 energy(sigma->0) = -416.70623506 -------------------------------------------------------------------------------------------------------- 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 -73.9258 2 -73.9157 3 -73.9210 4 -73.9321 5 -73.9240 6 -73.9282 7 -73.9242 8 -73.9256 9 -73.9375 10 -73.9158 11 -73.9263 12 -73.9144 13 -73.9326 14 -73.9275 15 -73.9307 16 -73.9194 17 -74.4400 18 -74.4524 19 -74.4326 20 -74.4393 21 -74.4385 22 -74.4470 23 -74.4325 24 -74.4537 25 -74.4397 26 -74.4381 27 -74.4453 28 -74.4392 29 -74.4515 30 -74.4478 31 -74.4485 32 -74.4465 33 -74.4537 34 -74.4374 35 -74.4648 36 -74.4435 37 -74.4393 38 -74.4303 39 -74.4420 40 -74.4443 41 -74.4364 42 -74.4358 43 -74.4429 44 -74.4351 45 -74.4254 46 -74.4412 47 -74.4707 48 -74.4327 49 -73.9247 50 -73.9188 51 -73.9615 52 -73.9325 53 -74.0114 54 -73.8935 55 -73.9397 56 -73.9301 57 -73.9310 58 -73.9244 59 -73.9241 60 -73.9290 61 -73.9330 62 -73.9644 63 -73.9027 64 -73.9300 65 -40.0839 66 -39.6569 67 -39.6345 68 -40.2154 69 -76.0572 70 -76.4203 71 -76.6787 72 -76.1277 73 -94.9588 E-fermi : -0.2757 XC(G=0): -5.1282 alpha+bet : -5.3837 Fermi energy: -0.2757163209 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3379 1.00000 2 -21.0796 1.00000 3 -20.8901 1.00000 4 -19.8544 1.00000 5 -12.3128 1.00000 6 -9.8722 1.00000 7 -9.5171 1.00000 8 -8.7915 1.00000 9 -8.5107 1.00000 10 -8.0356 1.00000 11 -8.0321 1.00000 12 -8.0309 1.00000 13 -8.0297 1.00000 14 -8.0278 1.00000 15 -8.0230 1.00000 16 -7.4330 1.00000 17 -7.3540 1.00000 18 -7.2484 1.00000 19 -7.1024 1.00000 20 -7.1006 1.00000 21 -7.0973 1.00000 22 -6.9663 1.00000 23 -6.9590 1.00000 24 -6.9577 1.00000 25 -6.9522 1.00000 26 -6.9413 1.00000 27 -6.9396 1.00000 28 -6.9386 1.00000 29 -6.9364 1.00000 30 -6.9327 1.00000 31 -6.7783 1.00000 32 -6.4977 1.00000 33 -6.4963 1.00000 34 -6.4951 1.00000 35 -6.2362 1.00000 36 -6.1988 1.00000 37 -6.1968 1.00000 38 -6.1959 1.00000 39 -6.1918 1.00000 40 -6.1908 1.00000 41 -6.1887 1.00000 42 -6.1867 1.00000 43 -6.1853 1.00000 44 -6.1838 1.00000 45 -6.1832 1.00000 46 -6.1794 1.00000 47 -6.1783 1.00000 48 -6.1737 1.00000 49 -6.1727 1.00000 50 -6.0992 1.00000 51 -6.0943 1.00000 52 -6.0891 1.00000 53 -6.0323 1.00000 54 -6.0300 1.00000 55 -6.0263 1.00000 56 -6.0237 1.00000 57 -6.0218 1.00000 58 -6.0182 1.00000 59 -5.9607 1.00000 60 -5.8944 1.00000 61 -5.8372 1.00000 62 -5.8328 1.00000 63 -5.8306 1.00000 64 -5.8237 1.00000 65 -5.8212 1.00000 66 -5.7124 1.00000 67 -5.7084 1.00000 68 -5.7055 1.00000 69 -5.7041 1.00000 70 -5.6992 1.00000 71 -5.6986 1.00000 72 -5.5053 1.00000 73 -5.3622 1.00000 74 -5.3584 1.00000 75 -5.3558 1.00000 76 -5.3545 1.00000 77 -5.3527 1.00000 78 -5.3391 1.00000 79 -5.2676 1.00000 80 -5.2610 1.00000 81 -5.2300 1.00000 82 -5.2081 1.00000 83 -5.2019 1.00000 84 -5.1946 1.00000 85 -5.1923 1.00000 86 -5.1919 1.00000 87 -5.1811 1.00000 88 -5.1580 1.00000 89 -5.1542 1.00000 90 -5.1520 1.00000 91 -5.1499 1.00000 92 -5.1496 1.00000 93 -5.1359 1.00000 94 -4.7607 1.00000 95 -4.7565 1.00000 96 -4.7521 1.00000 97 -4.7404 1.00000 98 -4.7398 1.00000 99 -4.7353 1.00000 100 -4.6950 1.00000 101 -4.6943 1.00000 102 -4.6897 1.00000 103 -4.6877 1.00000 104 -4.6857 1.00000 105 -4.6815 1.00000 106 -4.6807 1.00000 107 -4.6806 1.00000 108 -4.6787 1.00000 109 -4.6770 1.00000 110 -4.6725 1.00000 111 -4.6517 1.00000 112 -4.5607 1.00000 113 -4.5552 1.00000 114 -4.5514 1.00000 115 -4.5490 1.00000 116 -4.5471 1.00000 117 -4.5448 1.00000 118 -4.3770 1.00000 119 -4.2889 1.00000 120 -4.2670 1.00000 121 -4.2647 1.00000 122 -4.2598 1.00000 123 -4.2529 1.00000 124 -4.2524 1.00000 125 -4.2454 1.00000 126 -4.2404 1.00000 127 -4.2025 1.00000 128 -4.1820 1.00000 129 -4.1781 1.00000 130 -4.1596 1.00000 131 -4.1339 1.00000 132 -4.1158 1.00000 133 -4.1109 1.00000 134 -4.1012 1.00000 135 -4.0985 1.00000 136 -4.0951 1.00000 137 -4.0932 1.00000 138 -3.9654 1.00000 139 -3.9605 1.00000 140 -3.9588 1.00000 141 -3.9565 1.00000 142 -3.9530 1.00000 143 -3.9467 1.00000 144 -3.9402 1.00000 145 -3.9372 1.00000 146 -3.9365 1.00000 147 -3.8260 1.00000 148 -3.8237 1.00000 149 -3.7539 1.00000 150 -3.7309 1.00000 151 -3.7256 1.00000 152 -3.7229 1.00000 153 -3.7190 1.00000 154 -3.7144 1.00000 155 -3.6682 1.00000 156 -3.6338 1.00000 157 -3.6204 1.00000 158 -3.6202 1.00000 159 -3.5029 1.00000 160 -3.4740 1.00000 161 -3.4726 1.00000 162 -3.4681 1.00000 163 -3.4654 1.00000 164 -3.4633 1.00000 165 -3.4607 1.00000 166 -3.3929 1.00000 167 -3.3661 1.00000 168 -3.3655 1.00000 169 -3.3566 1.00000 170 -3.3541 1.00000 171 -3.3510 1.00000 172 -3.3456 1.00000 173 -3.3219 1.00000 174 -3.3095 1.00000 175 -3.2942 1.00000 176 -3.2896 1.00000 177 -3.2807 1.00000 178 -3.2777 1.00000 179 -3.2761 1.00000 180 -3.2733 1.00000 181 -3.2720 1.00000 182 -3.2692 1.00000 183 -3.2676 1.00000 184 -3.2638 1.00000 185 -3.2622 1.00000 186 -3.2585 1.00000 187 -3.2578 1.00000 188 -3.2533 1.00000 189 -3.2485 1.00000 190 -3.2430 1.00000 191 -3.2424 1.00000 192 -3.2394 1.00000 193 -3.2265 1.00000 194 -3.1448 1.00000 195 -3.1414 1.00000 196 -3.1346 1.00000 197 -3.1277 1.00000 198 -3.1252 1.00000 199 -3.1142 1.00000 200 -3.0962 1.00000 201 -3.0772 1.00000 202 -3.0708 1.00000 203 -3.0617 1.00000 204 -3.0582 1.00000 205 -3.0482 1.00000 206 -3.0103 1.00000 207 -2.9927 1.00000 208 -2.9772 1.00000 209 -2.9718 1.00000 210 -2.9654 1.00000 211 -2.9494 1.00000 212 -2.9413 1.00000 213 -2.9402 1.00000 214 -2.9266 1.00000 215 -2.7829 1.00000 216 -2.7514 1.00000 217 -2.5698 1.00000 218 -2.5682 1.00000 219 -2.5604 1.00000 220 -2.5584 1.00000 221 -2.5559 1.00000 222 -2.5522 1.00000 223 -2.5285 1.00000 224 -2.5071 1.00000 225 -2.5021 1.00000 226 -2.4988 1.00000 227 -2.4962 1.00000 228 -2.4914 1.00000 229 -2.4762 1.00000 230 -2.4442 1.00000 231 -2.4370 1.00000 232 -2.4321 1.00000 233 -2.3949 1.00000 234 -2.3777 1.00000 235 -2.3660 1.00000 236 -2.3115 1.00000 237 -2.2971 1.00000 238 -2.2910 1.00000 239 -2.2896 1.00000 240 -2.2864 1.00000 241 -2.2857 1.00000 242 -2.2801 1.00000 243 -2.2061 1.00000 244 -2.2023 1.00000 245 -2.2017 1.00000 246 -2.1928 1.00000 247 -2.1615 1.00000 248 -2.0867 1.00000 249 -1.9238 1.00000 250 -1.9116 1.00000 251 -1.9068 1.00000 252 -1.9016 1.00000 253 -1.9007 1.00000 254 -1.8967 1.00000 255 -1.8646 1.00000 256 -1.8409 1.00000 257 -1.8302 1.00000 258 -1.8278 1.00000 259 -1.8201 1.00000 260 -1.8172 1.00000 261 -1.8155 1.00000 262 -1.8127 1.00000 263 -1.7904 1.00000 264 -1.7892 1.00000 265 -1.7839 1.00000 266 -1.7821 1.00000 267 -1.7816 1.00000 268 -1.7742 1.00000 269 -1.6184 1.00000 270 -1.6138 1.00000 271 -1.6091 1.00000 272 -1.6044 1.00000 273 -1.6012 1.00000 274 -1.5963 1.00000 275 -1.5479 1.00000 276 -1.5460 1.00000 277 -1.5431 1.00000 278 -1.5409 1.00000 279 -1.5333 1.00000 280 -1.5079 1.00000 281 -1.4980 1.00000 282 -1.4898 1.00000 283 -1.4889 1.00000 284 -1.4822 1.00000 285 -1.4734 1.00000 286 -1.4634 1.00000 287 -1.4502 1.00000 288 -1.3568 1.00000 289 -1.3369 1.00000 290 -1.3366 1.00000 291 -1.3294 1.00000 292 -1.3261 1.00000 293 -1.3190 1.00000 294 -1.3128 1.00000 295 -1.2213 1.00000 296 -1.2169 1.00000 297 -1.2122 1.00000 298 -1.0466 1.00000 299 -1.0285 1.00000 300 -1.0129 1.00000 301 -0.8177 1.00000 302 -0.8111 1.00000 303 -0.8085 1.00000 304 -0.8074 1.00000 305 -0.8032 1.00000 306 -0.8025 1.00000 307 -0.7436 1.00000 308 -0.7391 1.00000 309 -0.6669 1.00000 310 -0.6234 1.00000 311 -0.6166 1.00000 312 -0.6104 1.00000 313 -0.6054 1.00000 314 -0.5936 1.00000 315 -0.5532 1.00000 316 -0.4945 1.00000 317 -0.4854 1.00000 318 -0.4570 1.00000 319 -0.4089 1.00054 320 -0.4064 1.00068 321 -0.4042 1.00085 322 -0.3043 0.90682 323 -0.2871 0.68703 324 -0.2463 0.08546 325 -0.2447 0.07079 326 -0.2410 0.04236 327 -0.2388 0.02740 328 -0.2357 0.01008 329 -0.2340 0.00180 330 -0.2299 -0.01421 331 -0.2275 -0.02109 332 -0.2260 -0.02453 333 -0.2202 -0.03308 334 -0.2181 -0.03455 335 -0.2094 -0.03406 336 -0.1737 -0.00698 337 -0.1725 -0.00647 338 -0.1682 -0.00479 339 -0.0305 -0.00000 340 -0.0211 -0.00000 341 -0.0075 -0.00000 342 -0.0042 -0.00000 343 0.0046 -0.00000 344 0.0055 -0.00000 345 0.0077 -0.00000 346 0.0126 -0.00000 347 0.0219 -0.00000 348 0.0250 -0.00000 349 0.0286 -0.00000 350 0.0298 -0.00000 351 0.0350 -0.00000 352 0.0376 -0.00000 353 0.1160 -0.00000 354 0.3098 -0.00000 355 0.3128 -0.00000 356 0.3147 -0.00000 357 0.3381 -0.00000 358 0.3387 -0.00000 359 0.3405 -0.00000 360 0.4001 -0.00000 361 0.6657 -0.00000 362 0.6813 -0.00000 363 0.7133 -0.00000 364 1.7920 0.00000 365 1.7935 0.00000 366 1.7956 0.00000 367 1.7959 0.00000 368 1.7965 0.00000 369 1.7982 0.00000 370 2.0084 0.00000 371 2.0539 0.00000 372 2.0969 0.00000 373 2.1069 0.00000 374 2.1135 0.00000 375 2.1212 0.00000 376 2.1327 0.00000 377 2.1569 0.00000 378 2.2238 0.00000 379 2.3108 0.00000 380 2.3238 0.00000 381 2.3278 0.00000 382 2.3346 0.00000 383 2.3391 0.00000 384 2.3896 0.00000 385 2.4578 0.00000 386 2.4624 0.00000 387 2.4768 0.00000 388 2.7786 0.00000 389 2.8043 0.00000 390 2.8163 0.00000 391 2.9078 0.00000 392 3.4185 0.00000 393 3.4246 0.00000 394 3.4484 0.00000 395 3.4641 0.00000 396 3.4805 0.00000 397 3.5268 0.00000 398 4.2905 0.00000 399 4.4045 0.00000 400 4.4172 0.00000 401 4.4350 0.00000 402 4.4780 0.00000 403 4.5032 0.00000 404 4.8738 0.00000 405 5.1037 0.00000 406 5.1976 0.00000 407 5.2514 0.00000 408 5.2803 0.00000 409 5.3075 0.00000 410 5.3432 0.00000 411 5.3576 0.00000 412 5.3806 0.00000 413 5.5813 0.00000 414 5.6115 0.00000 415 5.7442 0.00000 416 5.7507 0.00000 417 5.8010 0.00000 418 5.8575 0.00000 419 5.8679 0.00000 420 5.8822 0.00000 421 6.0647 0.00000 422 6.1429 0.00000 423 6.2589 0.00000 424 6.3243 0.00000 425 6.3509 0.00000 426 6.3744 0.00000 427 6.3946 0.00000 428 6.4281 0.00000 429 6.4680 0.00000 430 6.5616 0.00000 431 6.7304 0.00000 432 6.7935 0.00000 433 6.8294 0.00000 434 6.8444 0.00000 435 6.8843 0.00000 436 6.9758 0.00000 437 7.0513 0.00000 438 7.0774 0.00000 439 7.1150 0.00000 440 7.1238 0.00000 441 7.2089 0.00000 442 7.2447 0.00000 443 7.3293 0.00000 444 7.3338 0.00000 445 7.3734 0.00000 446 7.4118 0.00000 447 7.4808 0.00000 448 7.5203 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3378 1.00000 2 -21.0797 1.00000 3 -20.8899 1.00000 4 -19.8543 1.00000 5 -12.3127 1.00000 6 -9.6319 1.00000 7 -9.5140 1.00000 8 -8.9471 1.00000 9 -8.7908 1.00000 10 -8.3365 1.00000 11 -8.3348 1.00000 12 -8.2712 1.00000 13 -7.6368 1.00000 14 -7.4480 1.00000 15 -7.4443 1.00000 16 -7.3207 1.00000 17 -7.3078 1.00000 18 -7.1376 1.00000 19 -7.1182 1.00000 20 -7.1101 1.00000 21 -7.1016 1.00000 22 -7.0858 1.00000 23 -6.9315 1.00000 24 -6.9275 1.00000 25 -6.8747 1.00000 26 -6.7859 1.00000 27 -6.7721 1.00000 28 -6.7715 1.00000 29 -6.7359 1.00000 30 -6.7063 1.00000 31 -6.7041 1.00000 32 -6.6053 1.00000 33 -6.6007 1.00000 34 -6.5711 1.00000 35 -6.4913 1.00000 36 -6.4890 1.00000 37 -6.4826 1.00000 38 -6.3837 1.00000 39 -6.3727 1.00000 40 -6.3707 1.00000 41 -6.3467 1.00000 42 -6.3418 1.00000 43 -6.2381 1.00000 44 -6.2310 1.00000 45 -6.2256 1.00000 46 -6.1895 1.00000 47 -6.1370 1.00000 48 -6.1274 1.00000 49 -6.0610 1.00000 50 -6.0587 1.00000 51 -6.0412 1.00000 52 -6.0324 1.00000 53 -6.0170 1.00000 54 -6.0133 1.00000 55 -6.0029 1.00000 56 -5.9889 1.00000 57 -5.9826 1.00000 58 -5.9709 1.00000 59 -5.9672 1.00000 60 -5.9592 1.00000 61 -5.9542 1.00000 62 -5.9498 1.00000 63 -5.9303 1.00000 64 -5.8744 1.00000 65 -5.8696 1.00000 66 -5.8026 1.00000 67 -5.7976 1.00000 68 -5.7553 1.00000 69 -5.7156 1.00000 70 -5.7018 1.00000 71 -5.6327 1.00000 72 -5.6230 1.00000 73 -5.6126 1.00000 74 -5.6092 1.00000 75 -5.5437 1.00000 76 -5.5417 1.00000 77 -5.4935 1.00000 78 -5.4217 1.00000 79 -5.4063 1.00000 80 -5.3107 1.00000 81 -5.2998 1.00000 82 -5.2432 1.00000 83 -5.2406 1.00000 84 -5.1978 1.00000 85 -5.1828 1.00000 86 -5.1620 1.00000 87 -5.0937 1.00000 88 -5.0869 1.00000 89 -5.0697 1.00000 90 -5.0624 1.00000 91 -5.0285 1.00000 92 -5.0210 1.00000 93 -5.0039 1.00000 94 -4.9855 1.00000 95 -4.9573 1.00000 96 -4.9025 1.00000 97 -4.8973 1.00000 98 -4.8431 1.00000 99 -4.8359 1.00000 100 -4.7975 1.00000 101 -4.7913 1.00000 102 -4.7704 1.00000 103 -4.7651 1.00000 104 -4.7568 1.00000 105 -4.7224 1.00000 106 -4.7183 1.00000 107 -4.6457 1.00000 108 -4.6404 1.00000 109 -4.6170 1.00000 110 -4.5969 1.00000 111 -4.5777 1.00000 112 -4.5709 1.00000 113 -4.5253 1.00000 114 -4.5226 1.00000 115 -4.4898 1.00000 116 -4.4100 1.00000 117 -4.3860 1.00000 118 -4.3760 1.00000 119 -4.3464 1.00000 120 -4.3432 1.00000 121 -4.3006 1.00000 122 -4.2772 1.00000 123 -4.2632 1.00000 124 -4.1950 1.00000 125 -4.1874 1.00000 126 -4.1831 1.00000 127 -4.1684 1.00000 128 -4.1431 1.00000 129 -4.1397 1.00000 130 -4.0915 1.00000 131 -4.0802 1.00000 132 -4.0744 1.00000 133 -4.0723 1.00000 134 -4.0569 1.00000 135 -4.0329 1.00000 136 -4.0052 1.00000 137 -4.0001 1.00000 138 -3.9768 1.00000 139 -3.9734 1.00000 140 -3.9534 1.00000 141 -3.9490 1.00000 142 -3.9172 1.00000 143 -3.8873 1.00000 144 -3.8794 1.00000 145 -3.7984 1.00000 146 -3.7903 1.00000 147 -3.7786 1.00000 148 -3.7736 1.00000 149 -3.7673 1.00000 150 -3.7558 1.00000 151 -3.7340 1.00000 152 -3.7243 1.00000 153 -3.6861 1.00000 154 -3.6804 1.00000 155 -3.6659 1.00000 156 -3.6493 1.00000 157 -3.6393 1.00000 158 -3.6158 1.00000 159 -3.6053 1.00000 160 -3.5711 1.00000 161 -3.5663 1.00000 162 -3.5615 1.00000 163 -3.5576 1.00000 164 -3.5489 1.00000 165 -3.5384 1.00000 166 -3.5191 1.00000 167 -3.5053 1.00000 168 -3.5006 1.00000 169 -3.4699 1.00000 170 -3.4480 1.00000 171 -3.4427 1.00000 172 -3.4305 1.00000 173 -3.4176 1.00000 174 -3.4021 1.00000 175 -3.3980 1.00000 176 -3.3853 1.00000 177 -3.3786 1.00000 178 -3.3628 1.00000 179 -3.3604 1.00000 180 -3.3472 1.00000 181 -3.3083 1.00000 182 -3.2906 1.00000 183 -3.2802 1.00000 184 -3.2582 1.00000 185 -3.2497 1.00000 186 -3.2416 1.00000 187 -3.2326 1.00000 188 -3.2244 1.00000 189 -3.2066 1.00000 190 -3.2036 1.00000 191 -3.1985 1.00000 192 -3.1949 1.00000 193 -3.1793 1.00000 194 -3.1719 1.00000 195 -3.1657 1.00000 196 -3.1510 1.00000 197 -3.1025 1.00000 198 -3.0978 1.00000 199 -3.0209 1.00000 200 -3.0012 1.00000 201 -2.9765 1.00000 202 -2.9279 1.00000 203 -2.9147 1.00000 204 -2.9066 1.00000 205 -2.8999 1.00000 206 -2.8826 1.00000 207 -2.8537 1.00000 208 -2.8030 1.00000 209 -2.7876 1.00000 210 -2.7850 1.00000 211 -2.7761 1.00000 212 -2.7607 1.00000 213 -2.7446 1.00000 214 -2.6417 1.00000 215 -2.6217 1.00000 216 -2.6119 1.00000 217 -2.6059 1.00000 218 -2.5962 1.00000 219 -2.5673 1.00000 220 -2.5348 1.00000 221 -2.4730 1.00000 222 -2.4476 1.00000 223 -2.4465 1.00000 224 -2.4411 1.00000 225 -2.4363 1.00000 226 -2.4324 1.00000 227 -2.4285 1.00000 228 -2.4194 1.00000 229 -2.4051 1.00000 230 -2.4015 1.00000 231 -2.3895 1.00000 232 -2.3692 1.00000 233 -2.3607 1.00000 234 -2.3429 1.00000 235 -2.3297 1.00000 236 -2.3204 1.00000 237 -2.2705 1.00000 238 -2.2392 1.00000 239 -2.2307 1.00000 240 -2.2194 1.00000 241 -2.2157 1.00000 242 -2.1786 1.00000 243 -2.1683 1.00000 244 -2.1481 1.00000 245 -2.0932 1.00000 246 -2.0559 1.00000 247 -2.0312 1.00000 248 -2.0081 1.00000 249 -1.9952 1.00000 250 -1.9824 1.00000 251 -1.9663 1.00000 252 -1.9586 1.00000 253 -1.8763 1.00000 254 -1.8700 1.00000 255 -1.8498 1.00000 256 -1.8224 1.00000 257 -1.7764 1.00000 258 -1.7729 1.00000 259 -1.6886 1.00000 260 -1.6710 1.00000 261 -1.6672 1.00000 262 -1.6433 1.00000 263 -1.6409 1.00000 264 -1.6259 1.00000 265 -1.6241 1.00000 266 -1.5785 1.00000 267 -1.5686 1.00000 268 -1.4977 1.00000 269 -1.4834 1.00000 270 -1.4635 1.00000 271 -1.4574 1.00000 272 -1.4558 1.00000 273 -1.4406 1.00000 274 -1.4105 1.00000 275 -1.4019 1.00000 276 -1.3821 1.00000 277 -1.3771 1.00000 278 -1.3750 1.00000 279 -1.3692 1.00000 280 -1.3607 1.00000 281 -1.3389 1.00000 282 -1.3311 1.00000 283 -1.3239 1.00000 284 -1.2905 1.00000 285 -1.2759 1.00000 286 -1.2538 1.00000 287 -1.2434 1.00000 288 -1.2207 1.00000 289 -1.2109 1.00000 290 -1.1709 1.00000 291 -1.1667 1.00000 292 -1.1267 1.00000 293 -1.1087 1.00000 294 -1.1062 1.00000 295 -1.1039 1.00000 296 -1.0932 1.00000 297 -1.0693 1.00000 298 -0.9453 1.00000 299 -0.9409 1.00000 300 -0.9089 1.00000 301 -0.8933 1.00000 302 -0.8847 1.00000 303 -0.8778 1.00000 304 -0.8552 1.00000 305 -0.8318 1.00000 306 -0.8221 1.00000 307 -0.7762 1.00000 308 -0.7658 1.00000 309 -0.7488 1.00000 310 -0.7155 1.00000 311 -0.7038 1.00000 312 -0.7007 1.00000 313 -0.6940 1.00000 314 -0.6510 1.00000 315 -0.6397 1.00000 316 -0.6348 1.00000 317 -0.5949 1.00000 318 -0.5885 1.00000 319 -0.5787 1.00000 320 -0.5737 1.00000 321 -0.5233 1.00000 322 -0.5159 1.00000 323 -0.4864 1.00000 324 -0.4827 1.00000 325 -0.4641 1.00000 326 -0.4602 1.00000 327 -0.4558 1.00000 328 -0.4404 1.00002 329 -0.4382 1.00002 330 -0.4093 1.00052 331 -0.4030 1.00094 332 -0.3942 1.00204 333 -0.3917 1.00249 334 -0.3874 1.00349 335 -0.3744 1.00868 336 -0.3637 1.01602 337 -0.2864 0.67588 338 -0.2682 0.37359 339 -0.2631 0.29447 340 -0.2584 0.22536 341 -0.2104 -0.03454 342 -0.2054 -0.03154 343 -0.1995 -0.02660 344 -0.1921 -0.01977 345 -0.1890 -0.01707 346 -0.1847 -0.01364 347 -0.1598 -0.00250 348 -0.1566 -0.00192 349 -0.0321 -0.00000 350 -0.0099 -0.00000 351 0.0034 -0.00000 352 0.0289 -0.00000 353 0.0318 -0.00000 354 0.0588 -0.00000 355 0.0649 -0.00000 356 0.0746 -0.00000 357 0.2693 -0.00000 358 0.3811 -0.00000 359 0.4034 -0.00000 360 0.4043 -0.00000 361 0.5065 -0.00000 362 0.5297 -0.00000 363 0.5855 -0.00000 364 0.5901 -0.00000 365 0.6408 -0.00000 366 1.2172 0.00000 367 1.3365 0.00000 368 1.3466 0.00000 369 1.4321 0.00000 370 1.5114 0.00000 371 1.6090 0.00000 372 1.6410 0.00000 373 1.7106 0.00000 374 1.7137 0.00000 375 1.8235 0.00000 376 1.8615 0.00000 377 2.0295 0.00000 378 2.0507 0.00000 379 2.2091 0.00000 380 2.2327 0.00000 381 2.6056 0.00000 382 2.6896 0.00000 383 2.7226 0.00000 384 2.7530 0.00000 385 2.8462 0.00000 386 2.9621 0.00000 387 3.0807 0.00000 388 3.2564 0.00000 389 3.2600 0.00000 390 3.3052 0.00000 391 3.3091 0.00000 392 3.7252 0.00000 393 3.7334 0.00000 394 3.8924 0.00000 395 3.9560 0.00000 396 3.9934 0.00000 397 4.0332 0.00000 398 4.0479 0.00000 399 4.1854 0.00000 400 4.1998 0.00000 401 4.8924 0.00000 402 4.9840 0.00000 403 4.9918 0.00000 404 5.0871 0.00000 405 5.1719 0.00000 406 5.2396 0.00000 407 5.3053 0.00000 408 5.3545 0.00000 409 5.3907 0.00000 410 5.4239 0.00000 411 5.4610 0.00000 412 5.5153 0.00000 413 5.6271 0.00000 414 5.6816 0.00000 415 5.7281 0.00000 416 5.8321 0.00000 417 5.8590 0.00000 418 5.8810 0.00000 419 5.9163 0.00000 420 5.9205 0.00000 421 5.9305 0.00000 422 5.9331 0.00000 423 5.9491 0.00000 424 6.0095 0.00000 425 6.0327 0.00000 426 6.1149 0.00000 427 6.1905 0.00000 428 6.2807 0.00000 429 6.3851 0.00000 430 6.4539 0.00000 431 6.5215 0.00000 432 6.5466 0.00000 433 6.6429 0.00000 434 6.6786 0.00000 435 6.6811 0.00000 436 6.7176 0.00000 437 6.7330 0.00000 438 6.7651 0.00000 439 6.8082 0.00000 440 6.8698 0.00000 441 6.8872 0.00000 442 6.9365 0.00000 443 6.9556 0.00000 444 7.0134 0.00000 445 7.0388 0.00000 446 7.1391 0.00000 447 7.1851 0.00000 448 7.3568 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3379 1.00000 2 -21.0797 1.00000 3 -20.8900 1.00000 4 -19.8542 1.00000 5 -12.3128 1.00000 6 -9.6317 1.00000 7 -9.5140 1.00000 8 -8.9463 1.00000 9 -8.7916 1.00000 10 -8.3369 1.00000 11 -8.3346 1.00000 12 -8.2713 1.00000 13 -7.6364 1.00000 14 -7.4478 1.00000 15 -7.4453 1.00000 16 -7.3215 1.00000 17 -7.3069 1.00000 18 -7.1363 1.00000 19 -7.1174 1.00000 20 -7.1090 1.00000 21 -7.1050 1.00000 22 -7.0832 1.00000 23 -6.9314 1.00000 24 -6.9292 1.00000 25 -6.8746 1.00000 26 -6.7841 1.00000 27 -6.7735 1.00000 28 -6.7712 1.00000 29 -6.7354 1.00000 30 -6.7064 1.00000 31 -6.7049 1.00000 32 -6.6079 1.00000 33 -6.5994 1.00000 34 -6.5689 1.00000 35 -6.4909 1.00000 36 -6.4889 1.00000 37 -6.4812 1.00000 38 -6.3848 1.00000 39 -6.3715 1.00000 40 -6.3703 1.00000 41 -6.3453 1.00000 42 -6.3417 1.00000 43 -6.2378 1.00000 44 -6.2303 1.00000 45 -6.2183 1.00000 46 -6.1807 1.00000 47 -6.1446 1.00000 48 -6.1300 1.00000 49 -6.0667 1.00000 50 -6.0602 1.00000 51 -6.0475 1.00000 52 -6.0353 1.00000 53 -6.0194 1.00000 54 -6.0130 1.00000 55 -5.9989 1.00000 56 -5.9888 1.00000 57 -5.9785 1.00000 58 -5.9733 1.00000 59 -5.9670 1.00000 60 -5.9642 1.00000 61 -5.9539 1.00000 62 -5.9494 1.00000 63 -5.9260 1.00000 64 -5.8848 1.00000 65 -5.8706 1.00000 66 -5.8040 1.00000 67 -5.7996 1.00000 68 -5.7438 1.00000 69 -5.7237 1.00000 70 -5.7009 1.00000 71 -5.6375 1.00000 72 -5.6232 1.00000 73 -5.6143 1.00000 74 -5.6110 1.00000 75 -5.5462 1.00000 76 -5.5404 1.00000 77 -5.4995 1.00000 78 -5.4230 1.00000 79 -5.3979 1.00000 80 -5.3056 1.00000 81 -5.2921 1.00000 82 -5.2418 1.00000 83 -5.2382 1.00000 84 -5.1960 1.00000 85 -5.1909 1.00000 86 -5.1583 1.00000 87 -5.0939 1.00000 88 -5.0877 1.00000 89 -5.0671 1.00000 90 -5.0597 1.00000 91 -5.0242 1.00000 92 -5.0207 1.00000 93 -5.0013 1.00000 94 -4.9924 1.00000 95 -4.9549 1.00000 96 -4.9015 1.00000 97 -4.8957 1.00000 98 -4.8429 1.00000 99 -4.8346 1.00000 100 -4.7959 1.00000 101 -4.7929 1.00000 102 -4.7724 1.00000 103 -4.7600 1.00000 104 -4.7585 1.00000 105 -4.7209 1.00000 106 -4.7180 1.00000 107 -4.6455 1.00000 108 -4.6393 1.00000 109 -4.6090 1.00000 110 -4.6049 1.00000 111 -4.5804 1.00000 112 -4.5665 1.00000 113 -4.5251 1.00000 114 -4.5217 1.00000 115 -4.4915 1.00000 116 -4.4038 1.00000 117 -4.3871 1.00000 118 -4.3828 1.00000 119 -4.3498 1.00000 120 -4.3447 1.00000 121 -4.3033 1.00000 122 -4.2713 1.00000 123 -4.2676 1.00000 124 -4.1947 1.00000 125 -4.1877 1.00000 126 -4.1829 1.00000 127 -4.1641 1.00000 128 -4.1558 1.00000 129 -4.1403 1.00000 130 -4.0952 1.00000 131 -4.0844 1.00000 132 -4.0730 1.00000 133 -4.0704 1.00000 134 -4.0605 1.00000 135 -4.0323 1.00000 136 -4.0041 1.00000 137 -3.9980 1.00000 138 -3.9751 1.00000 139 -3.9679 1.00000 140 -3.9521 1.00000 141 -3.9470 1.00000 142 -3.9138 1.00000 143 -3.8910 1.00000 144 -3.8763 1.00000 145 -3.7975 1.00000 146 -3.7905 1.00000 147 -3.7795 1.00000 148 -3.7733 1.00000 149 -3.7669 1.00000 150 -3.7561 1.00000 151 -3.7393 1.00000 152 -3.7314 1.00000 153 -3.6872 1.00000 154 -3.6811 1.00000 155 -3.6638 1.00000 156 -3.6456 1.00000 157 -3.6383 1.00000 158 -3.6174 1.00000 159 -3.6031 1.00000 160 -3.5668 1.00000 161 -3.5644 1.00000 162 -3.5607 1.00000 163 -3.5538 1.00000 164 -3.5460 1.00000 165 -3.5427 1.00000 166 -3.5144 1.00000 167 -3.5011 1.00000 168 -3.4978 1.00000 169 -3.4702 1.00000 170 -3.4482 1.00000 171 -3.4382 1.00000 172 -3.4316 1.00000 173 -3.4099 1.00000 174 -3.3999 1.00000 175 -3.3973 1.00000 176 -3.3825 1.00000 177 -3.3753 1.00000 178 -3.3628 1.00000 179 -3.3565 1.00000 180 -3.3467 1.00000 181 -3.3121 1.00000 182 -3.2847 1.00000 183 -3.2770 1.00000 184 -3.2598 1.00000 185 -3.2550 1.00000 186 -3.2422 1.00000 187 -3.2313 1.00000 188 -3.2212 1.00000 189 -3.2146 1.00000 190 -3.2071 1.00000 191 -3.2019 1.00000 192 -3.1995 1.00000 193 -3.1795 1.00000 194 -3.1769 1.00000 195 -3.1648 1.00000 196 -3.1549 1.00000 197 -3.1209 1.00000 198 -3.0991 1.00000 199 -3.0162 1.00000 200 -2.9953 1.00000 201 -2.9820 1.00000 202 -2.9376 1.00000 203 -2.9129 1.00000 204 -2.9074 1.00000 205 -2.8932 1.00000 206 -2.8833 1.00000 207 -2.8563 1.00000 208 -2.8061 1.00000 209 -2.7877 1.00000 210 -2.7804 1.00000 211 -2.7745 1.00000 212 -2.7595 1.00000 213 -2.7359 1.00000 214 -2.6469 1.00000 215 -2.6209 1.00000 216 -2.6117 1.00000 217 -2.6060 1.00000 218 -2.5985 1.00000 219 -2.5698 1.00000 220 -2.5282 1.00000 221 -2.4807 1.00000 222 -2.4505 1.00000 223 -2.4452 1.00000 224 -2.4406 1.00000 225 -2.4369 1.00000 226 -2.4339 1.00000 227 -2.4262 1.00000 228 -2.4225 1.00000 229 -2.4114 1.00000 230 -2.4020 1.00000 231 -2.3821 1.00000 232 -2.3674 1.00000 233 -2.3591 1.00000 234 -2.3387 1.00000 235 -2.3290 1.00000 236 -2.3137 1.00000 237 -2.2968 1.00000 238 -2.2353 1.00000 239 -2.2304 1.00000 240 -2.2273 1.00000 241 -2.2173 1.00000 242 -2.1766 1.00000 243 -2.1646 1.00000 244 -2.1436 1.00000 245 -2.0710 1.00000 246 -2.0552 1.00000 247 -2.0302 1.00000 248 -2.0139 1.00000 249 -1.9997 1.00000 250 -1.9852 1.00000 251 -1.9641 1.00000 252 -1.9566 1.00000 253 -1.8791 1.00000 254 -1.8686 1.00000 255 -1.8508 1.00000 256 -1.8385 1.00000 257 -1.7763 1.00000 258 -1.7721 1.00000 259 -1.6880 1.00000 260 -1.6699 1.00000 261 -1.6684 1.00000 262 -1.6443 1.00000 263 -1.6383 1.00000 264 -1.6284 1.00000 265 -1.6237 1.00000 266 -1.5786 1.00000 267 -1.5637 1.00000 268 -1.4997 1.00000 269 -1.4806 1.00000 270 -1.4614 1.00000 271 -1.4588 1.00000 272 -1.4494 1.00000 273 -1.4369 1.00000 274 -1.4137 1.00000 275 -1.4009 1.00000 276 -1.3842 1.00000 277 -1.3776 1.00000 278 -1.3751 1.00000 279 -1.3709 1.00000 280 -1.3569 1.00000 281 -1.3393 1.00000 282 -1.3316 1.00000 283 -1.3172 1.00000 284 -1.3001 1.00000 285 -1.2757 1.00000 286 -1.2570 1.00000 287 -1.2442 1.00000 288 -1.2247 1.00000 289 -1.2149 1.00000 290 -1.1721 1.00000 291 -1.1665 1.00000 292 -1.1277 1.00000 293 -1.1116 1.00000 294 -1.1069 1.00000 295 -1.0979 1.00000 296 -1.0941 1.00000 297 -1.0656 1.00000 298 -0.9455 1.00000 299 -0.9424 1.00000 300 -0.9105 1.00000 301 -0.8932 1.00000 302 -0.8861 1.00000 303 -0.8798 1.00000 304 -0.8349 1.00000 305 -0.8302 1.00000 306 -0.8260 1.00000 307 -0.7755 1.00000 308 -0.7655 1.00000 309 -0.7509 1.00000 310 -0.7202 1.00000 311 -0.7056 1.00000 312 -0.7019 1.00000 313 -0.6835 1.00000 314 -0.6510 1.00000 315 -0.6392 1.00000 316 -0.6349 1.00000 317 -0.5957 1.00000 318 -0.5865 1.00000 319 -0.5831 1.00000 320 -0.5679 1.00000 321 -0.5255 1.00000 322 -0.5185 1.00000 323 -0.4889 1.00000 324 -0.4811 1.00000 325 -0.4630 1.00000 326 -0.4585 1.00000 327 -0.4546 1.00000 328 -0.4415 1.00001 329 -0.4375 1.00002 330 -0.4101 1.00048 331 -0.4010 1.00113 332 -0.3970 1.00160 333 -0.3916 1.00251 334 -0.3893 1.00302 335 -0.3796 1.00619 336 -0.3609 1.01839 337 -0.2902 0.73483 338 -0.2706 0.41329 339 -0.2644 0.31334 340 -0.2580 0.22023 341 -0.2120 -0.03511 342 -0.2061 -0.03206 343 -0.1992 -0.02632 344 -0.1944 -0.02182 345 -0.1913 -0.01909 346 -0.1859 -0.01461 347 -0.1594 -0.00242 348 -0.1566 -0.00193 349 -0.0397 -0.00000 350 -0.0027 -0.00000 351 0.0043 -0.00000 352 0.0319 -0.00000 353 0.0356 -0.00000 354 0.0615 -0.00000 355 0.0662 -0.00000 356 0.0753 -0.00000 357 0.2722 -0.00000 358 0.3815 -0.00000 359 0.4033 -0.00000 360 0.4051 -0.00000 361 0.4977 -0.00000 362 0.5361 -0.00000 363 0.5833 -0.00000 364 0.5958 -0.00000 365 0.6489 -0.00000 366 1.2184 0.00000 367 1.3366 0.00000 368 1.3455 0.00000 369 1.4380 0.00000 370 1.5042 0.00000 371 1.6046 0.00000 372 1.6465 0.00000 373 1.7112 0.00000 374 1.7124 0.00000 375 1.8121 0.00000 376 1.8723 0.00000 377 2.0345 0.00000 378 2.0434 0.00000 379 2.2092 0.00000 380 2.2286 0.00000 381 2.6050 0.00000 382 2.6769 0.00000 383 2.7248 0.00000 384 2.7410 0.00000 385 2.9106 0.00000 386 2.9578 0.00000 387 3.0170 0.00000 388 3.2561 0.00000 389 3.2607 0.00000 390 3.3134 0.00000 391 3.3231 0.00000 392 3.6926 0.00000 393 3.7665 0.00000 394 3.8994 0.00000 395 3.9266 0.00000 396 3.9967 0.00000 397 4.0364 0.00000 398 4.0672 0.00000 399 4.1773 0.00000 400 4.2088 0.00000 401 4.9303 0.00000 402 4.9835 0.00000 403 4.9946 0.00000 404 5.0822 0.00000 405 5.1883 0.00000 406 5.2175 0.00000 407 5.3131 0.00000 408 5.3394 0.00000 409 5.3946 0.00000 410 5.4088 0.00000 411 5.4399 0.00000 412 5.5143 0.00000 413 5.6519 0.00000 414 5.6802 0.00000 415 5.7111 0.00000 416 5.8170 0.00000 417 5.8525 0.00000 418 5.8838 0.00000 419 5.9129 0.00000 420 5.9222 0.00000 421 5.9265 0.00000 422 5.9376 0.00000 423 5.9792 0.00000 424 5.9984 0.00000 425 6.0265 0.00000 426 6.1057 0.00000 427 6.2100 0.00000 428 6.2725 0.00000 429 6.4124 0.00000 430 6.4602 0.00000 431 6.4883 0.00000 432 6.5389 0.00000 433 6.6273 0.00000 434 6.6781 0.00000 435 6.6961 0.00000 436 6.7155 0.00000 437 6.7398 0.00000 438 6.7805 0.00000 439 6.7981 0.00000 440 6.8617 0.00000 441 6.8824 0.00000 442 6.9487 0.00000 443 7.0088 0.00000 444 7.0299 0.00000 445 7.1022 0.00000 446 7.1155 0.00000 447 7.1792 0.00000 448 7.2765 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3379 1.00000 2 -21.0796 1.00000 3 -20.8900 1.00000 4 -19.8543 1.00000 5 -12.3127 1.00000 6 -9.6324 1.00000 7 -9.5138 1.00000 8 -8.9478 1.00000 9 -8.7901 1.00000 10 -8.3364 1.00000 11 -8.3342 1.00000 12 -8.2712 1.00000 13 -7.6373 1.00000 14 -7.4462 1.00000 15 -7.4436 1.00000 16 -7.3254 1.00000 17 -7.3034 1.00000 18 -7.1365 1.00000 19 -7.1173 1.00000 20 -7.1139 1.00000 21 -7.1071 1.00000 22 -7.0871 1.00000 23 -6.9302 1.00000 24 -6.9269 1.00000 25 -6.8746 1.00000 26 -6.7855 1.00000 27 -6.7732 1.00000 28 -6.7708 1.00000 29 -6.7328 1.00000 30 -6.7042 1.00000 31 -6.7032 1.00000 32 -6.6075 1.00000 33 -6.6022 1.00000 34 -6.5702 1.00000 35 -6.4921 1.00000 36 -6.4893 1.00000 37 -6.4831 1.00000 38 -6.3821 1.00000 39 -6.3737 1.00000 40 -6.3715 1.00000 41 -6.3459 1.00000 42 -6.3432 1.00000 43 -6.2368 1.00000 44 -6.2342 1.00000 45 -6.2193 1.00000 46 -6.1804 1.00000 47 -6.1479 1.00000 48 -6.1245 1.00000 49 -6.0597 1.00000 50 -6.0557 1.00000 51 -6.0460 1.00000 52 -6.0297 1.00000 53 -6.0231 1.00000 54 -6.0123 1.00000 55 -5.9977 1.00000 56 -5.9881 1.00000 57 -5.9771 1.00000 58 -5.9679 1.00000 59 -5.9672 1.00000 60 -5.9588 1.00000 61 -5.9537 1.00000 62 -5.9503 1.00000 63 -5.9353 1.00000 64 -5.8832 1.00000 65 -5.8699 1.00000 66 -5.8041 1.00000 67 -5.7991 1.00000 68 -5.7422 1.00000 69 -5.7249 1.00000 70 -5.7024 1.00000 71 -5.6366 1.00000 72 -5.6222 1.00000 73 -5.6131 1.00000 74 -5.6102 1.00000 75 -5.5480 1.00000 76 -5.5442 1.00000 77 -5.4977 1.00000 78 -5.4194 1.00000 79 -5.3972 1.00000 80 -5.3083 1.00000 81 -5.2892 1.00000 82 -5.2435 1.00000 83 -5.2388 1.00000 84 -5.1930 1.00000 85 -5.1894 1.00000 86 -5.1645 1.00000 87 -5.0930 1.00000 88 -5.0829 1.00000 89 -5.0710 1.00000 90 -5.0618 1.00000 91 -5.0290 1.00000 92 -5.0234 1.00000 93 -4.9966 1.00000 94 -4.9909 1.00000 95 -4.9634 1.00000 96 -4.9031 1.00000 97 -4.8956 1.00000 98 -4.8424 1.00000 99 -4.8334 1.00000 100 -4.7962 1.00000 101 -4.7885 1.00000 102 -4.7688 1.00000 103 -4.7604 1.00000 104 -4.7577 1.00000 105 -4.7268 1.00000 106 -4.7229 1.00000 107 -4.6447 1.00000 108 -4.6377 1.00000 109 -4.6141 1.00000 110 -4.6064 1.00000 111 -4.5801 1.00000 112 -4.5636 1.00000 113 -4.5245 1.00000 114 -4.5233 1.00000 115 -4.4905 1.00000 116 -4.3975 1.00000 117 -4.3906 1.00000 118 -4.3835 1.00000 119 -4.3645 1.00000 120 -4.3378 1.00000 121 -4.3281 1.00000 122 -4.2705 1.00000 123 -4.2385 1.00000 124 -4.1981 1.00000 125 -4.1815 1.00000 126 -4.1736 1.00000 127 -4.1604 1.00000 128 -4.1426 1.00000 129 -4.1364 1.00000 130 -4.0954 1.00000 131 -4.0764 1.00000 132 -4.0728 1.00000 133 -4.0635 1.00000 134 -4.0567 1.00000 135 -4.0149 1.00000 136 -4.0068 1.00000 137 -4.0011 1.00000 138 -3.9834 1.00000 139 -3.9805 1.00000 140 -3.9618 1.00000 141 -3.9555 1.00000 142 -3.9131 1.00000 143 -3.8950 1.00000 144 -3.8839 1.00000 145 -3.7951 1.00000 146 -3.7804 1.00000 147 -3.7785 1.00000 148 -3.7674 1.00000 149 -3.7645 1.00000 150 -3.7552 1.00000 151 -3.7335 1.00000 152 -3.7070 1.00000 153 -3.6845 1.00000 154 -3.6793 1.00000 155 -3.6645 1.00000 156 -3.6536 1.00000 157 -3.6479 1.00000 158 -3.6137 1.00000 159 -3.6054 1.00000 160 -3.5790 1.00000 161 -3.5771 1.00000 162 -3.5694 1.00000 163 -3.5628 1.00000 164 -3.5562 1.00000 165 -3.5454 1.00000 166 -3.5302 1.00000 167 -3.5191 1.00000 168 -3.5015 1.00000 169 -3.4754 1.00000 170 -3.4540 1.00000 171 -3.4418 1.00000 172 -3.4260 1.00000 173 -3.4194 1.00000 174 -3.4132 1.00000 175 -3.4051 1.00000 176 -3.3955 1.00000 177 -3.3889 1.00000 178 -3.3677 1.00000 179 -3.3607 1.00000 180 -3.3544 1.00000 181 -3.3038 1.00000 182 -3.2917 1.00000 183 -3.2829 1.00000 184 -3.2573 1.00000 185 -3.2481 1.00000 186 -3.2412 1.00000 187 -3.2338 1.00000 188 -3.2059 1.00000 189 -3.2044 1.00000 190 -3.1986 1.00000 191 -3.1886 1.00000 192 -3.1773 1.00000 193 -3.1752 1.00000 194 -3.1713 1.00000 195 -3.1634 1.00000 196 -3.1532 1.00000 197 -3.0991 1.00000 198 -3.0938 1.00000 199 -3.0128 1.00000 200 -3.0005 1.00000 201 -2.9937 1.00000 202 -2.9287 1.00000 203 -2.9109 1.00000 204 -2.9083 1.00000 205 -2.8904 1.00000 206 -2.8859 1.00000 207 -2.8473 1.00000 208 -2.8031 1.00000 209 -2.7871 1.00000 210 -2.7850 1.00000 211 -2.7748 1.00000 212 -2.7603 1.00000 213 -2.7426 1.00000 214 -2.6438 1.00000 215 -2.6227 1.00000 216 -2.6123 1.00000 217 -2.6068 1.00000 218 -2.6004 1.00000 219 -2.5588 1.00000 220 -2.5395 1.00000 221 -2.4771 1.00000 222 -2.4493 1.00000 223 -2.4457 1.00000 224 -2.4422 1.00000 225 -2.4387 1.00000 226 -2.4333 1.00000 227 -2.4257 1.00000 228 -2.4189 1.00000 229 -2.4120 1.00000 230 -2.4083 1.00000 231 -2.3818 1.00000 232 -2.3668 1.00000 233 -2.3592 1.00000 234 -2.3307 1.00000 235 -2.3248 1.00000 236 -2.3142 1.00000 237 -2.2946 1.00000 238 -2.2407 1.00000 239 -2.2359 1.00000 240 -2.2203 1.00000 241 -2.2123 1.00000 242 -2.1769 1.00000 243 -2.1605 1.00000 244 -2.1461 1.00000 245 -2.0719 1.00000 246 -2.0589 1.00000 247 -2.0293 1.00000 248 -2.0213 1.00000 249 -1.9833 1.00000 250 -1.9800 1.00000 251 -1.9725 1.00000 252 -1.9548 1.00000 253 -1.8749 1.00000 254 -1.8712 1.00000 255 -1.8514 1.00000 256 -1.8367 1.00000 257 -1.7731 1.00000 258 -1.7708 1.00000 259 -1.6836 1.00000 260 -1.6787 1.00000 261 -1.6735 1.00000 262 -1.6451 1.00000 263 -1.6400 1.00000 264 -1.6244 1.00000 265 -1.6215 1.00000 266 -1.5789 1.00000 267 -1.5652 1.00000 268 -1.4956 1.00000 269 -1.4787 1.00000 270 -1.4675 1.00000 271 -1.4587 1.00000 272 -1.4561 1.00000 273 -1.4472 1.00000 274 -1.4061 1.00000 275 -1.4020 1.00000 276 -1.3870 1.00000 277 -1.3758 1.00000 278 -1.3749 1.00000 279 -1.3702 1.00000 280 -1.3591 1.00000 281 -1.3384 1.00000 282 -1.3282 1.00000 283 -1.3222 1.00000 284 -1.2970 1.00000 285 -1.2758 1.00000 286 -1.2599 1.00000 287 -1.2442 1.00000 288 -1.2240 1.00000 289 -1.2020 1.00000 290 -1.1695 1.00000 291 -1.1653 1.00000 292 -1.1237 1.00000 293 -1.1108 1.00000 294 -1.1048 1.00000 295 -1.0996 1.00000 296 -1.0937 1.00000 297 -1.0763 1.00000 298 -0.9449 1.00000 299 -0.9408 1.00000 300 -0.9145 1.00000 301 -0.8970 1.00000 302 -0.8858 1.00000 303 -0.8818 1.00000 304 -0.8453 1.00000 305 -0.8350 1.00000 306 -0.8205 1.00000 307 -0.7782 1.00000 308 -0.7673 1.00000 309 -0.7460 1.00000 310 -0.7219 1.00000 311 -0.7039 1.00000 312 -0.7018 1.00000 313 -0.6839 1.00000 314 -0.6518 1.00000 315 -0.6384 1.00000 316 -0.6349 1.00000 317 -0.5923 1.00000 318 -0.5868 1.00000 319 -0.5811 1.00000 320 -0.5738 1.00000 321 -0.5269 1.00000 322 -0.5197 1.00000 323 -0.4862 1.00000 324 -0.4833 1.00000 325 -0.4658 1.00000 326 -0.4624 1.00000 327 -0.4564 1.00000 328 -0.4462 1.00001 329 -0.4369 1.00003 330 -0.4069 1.00065 331 -0.4030 1.00094 332 -0.3933 1.00219 333 -0.3910 1.00264 334 -0.3776 1.00707 335 -0.3725 1.00979 336 -0.3559 1.02293 337 -0.2778 0.53563 338 -0.2632 0.29573 339 -0.2587 0.23027 340 -0.2525 0.14960 341 -0.2075 -0.03301 342 -0.2003 -0.02728 343 -0.1931 -0.02069 344 -0.1908 -0.01861 345 -0.1873 -0.01565 346 -0.1843 -0.01334 347 -0.1590 -0.00235 348 -0.1567 -0.00194 349 -0.0272 -0.00000 350 -0.0074 -0.00000 351 0.0037 -0.00000 352 0.0225 -0.00000 353 0.0242 -0.00000 354 0.0560 -0.00000 355 0.0586 -0.00000 356 0.0745 -0.00000 357 0.2687 -0.00000 358 0.3863 -0.00000 359 0.4031 -0.00000 360 0.4038 -0.00000 361 0.4948 -0.00000 362 0.5301 -0.00000 363 0.5836 -0.00000 364 0.5929 -0.00000 365 0.6465 -0.00000 366 1.2149 0.00000 367 1.3410 0.00000 368 1.3494 0.00000 369 1.4316 0.00000 370 1.4908 0.00000 371 1.6040 0.00000 372 1.6489 0.00000 373 1.7101 0.00000 374 1.7131 0.00000 375 1.8159 0.00000 376 1.8878 0.00000 377 2.0330 0.00000 378 2.0382 0.00000 379 2.2160 0.00000 380 2.2227 0.00000 381 2.5992 0.00000 382 2.6973 0.00000 383 2.7221 0.00000 384 2.7420 0.00000 385 2.8553 0.00000 386 2.9568 0.00000 387 3.0551 0.00000 388 3.2593 0.00000 389 3.2629 0.00000 390 3.2845 0.00000 391 3.3206 0.00000 392 3.7201 0.00000 393 3.7471 0.00000 394 3.8915 0.00000 395 3.9357 0.00000 396 3.9837 0.00000 397 4.0325 0.00000 398 4.0426 0.00000 399 4.1824 0.00000 400 4.2116 0.00000 401 4.9282 0.00000 402 4.9804 0.00000 403 4.9962 0.00000 404 5.1135 0.00000 405 5.1934 0.00000 406 5.2183 0.00000 407 5.3018 0.00000 408 5.3669 0.00000 409 5.3900 0.00000 410 5.4257 0.00000 411 5.4412 0.00000 412 5.5536 0.00000 413 5.6312 0.00000 414 5.6843 0.00000 415 5.7269 0.00000 416 5.7774 0.00000 417 5.8448 0.00000 418 5.8712 0.00000 419 5.9179 0.00000 420 5.9241 0.00000 421 5.9255 0.00000 422 5.9385 0.00000 423 5.9542 0.00000 424 5.9986 0.00000 425 6.0212 0.00000 426 6.0947 0.00000 427 6.1546 0.00000 428 6.2737 0.00000 429 6.4053 0.00000 430 6.4793 0.00000 431 6.5272 0.00000 432 6.5849 0.00000 433 6.6260 0.00000 434 6.6774 0.00000 435 6.7014 0.00000 436 6.7150 0.00000 437 6.7395 0.00000 438 6.7785 0.00000 439 6.7889 0.00000 440 6.8542 0.00000 441 6.8793 0.00000 442 6.9158 0.00000 443 6.9798 0.00000 444 7.0201 0.00000 445 7.0556 0.00000 446 7.1430 0.00000 447 7.2453 0.00000 448 7.3826 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3379 1.00000 2 -21.0797 1.00000 3 -20.8900 1.00000 4 -19.8543 1.00000 5 -12.3128 1.00000 6 -9.5218 1.00000 7 -9.1675 1.00000 8 -9.1601 1.00000 9 -9.1551 1.00000 10 -8.7906 1.00000 11 -7.8385 1.00000 12 -7.8244 1.00000 13 -7.8182 1.00000 14 -7.4649 1.00000 15 -7.4627 1.00000 16 -7.4608 1.00000 17 -7.2779 1.00000 18 -7.0012 1.00000 19 -6.9935 1.00000 20 -6.9901 1.00000 21 -6.9833 1.00000 22 -6.9827 1.00000 23 -6.9813 1.00000 24 -6.7933 1.00000 25 -6.7275 1.00000 26 -6.7031 1.00000 27 -6.6976 1.00000 28 -6.6921 1.00000 29 -6.6909 1.00000 30 -6.6824 1.00000 31 -6.6325 1.00000 32 -6.6289 1.00000 33 -6.6257 1.00000 34 -6.6245 1.00000 35 -6.6205 1.00000 36 -6.6191 1.00000 37 -6.4932 1.00000 38 -6.4851 1.00000 39 -6.4795 1.00000 40 -6.4769 1.00000 41 -6.4742 1.00000 42 -6.4693 1.00000 43 -6.4282 1.00000 44 -6.4260 1.00000 45 -6.4197 1.00000 46 -6.1853 1.00000 47 -6.1831 1.00000 48 -6.1802 1.00000 49 -6.1793 1.00000 50 -6.1762 1.00000 51 -6.1743 1.00000 52 -6.0614 1.00000 53 -6.0538 1.00000 54 -6.0513 1.00000 55 -6.0197 1.00000 56 -6.0032 1.00000 57 -5.9873 1.00000 58 -5.9843 1.00000 59 -5.9808 1.00000 60 -5.9786 1.00000 61 -5.9401 1.00000 62 -5.7566 1.00000 63 -5.7020 1.00000 64 -5.6978 1.00000 65 -5.6846 1.00000 66 -5.6837 1.00000 67 -5.6806 1.00000 68 -5.6781 1.00000 69 -5.6748 1.00000 70 -5.6655 1.00000 71 -5.6527 1.00000 72 -5.6391 1.00000 73 -5.6362 1.00000 74 -5.5715 1.00000 75 -5.5474 1.00000 76 -5.5409 1.00000 77 -5.5352 1.00000 78 -5.5330 1.00000 79 -5.5296 1.00000 80 -5.4652 1.00000 81 -5.4146 1.00000 82 -5.4112 1.00000 83 -5.3682 1.00000 84 -5.1983 1.00000 85 -5.1934 1.00000 86 -5.1857 1.00000 87 -5.0774 1.00000 88 -5.0668 1.00000 89 -5.0632 1.00000 90 -5.0602 1.00000 91 -5.0591 1.00000 92 -5.0512 1.00000 93 -5.0391 1.00000 94 -5.0364 1.00000 95 -5.0303 1.00000 96 -5.0254 1.00000 97 -5.0040 1.00000 98 -4.9178 1.00000 99 -4.9160 1.00000 100 -4.9135 1.00000 101 -4.8077 1.00000 102 -4.7320 1.00000 103 -4.7276 1.00000 104 -4.7161 1.00000 105 -4.7107 1.00000 106 -4.7098 1.00000 107 -4.7009 1.00000 108 -4.6925 1.00000 109 -4.5733 1.00000 110 -4.5686 1.00000 111 -4.5659 1.00000 112 -4.4692 1.00000 113 -4.4529 1.00000 114 -4.4463 1.00000 115 -4.3794 1.00000 116 -4.3521 1.00000 117 -4.3487 1.00000 118 -4.3424 1.00000 119 -4.3378 1.00000 120 -4.3330 1.00000 121 -4.3269 1.00000 122 -4.3253 1.00000 123 -4.3214 1.00000 124 -4.3173 1.00000 125 -4.3160 1.00000 126 -4.3054 1.00000 127 -4.2444 1.00000 128 -4.0523 1.00000 129 -4.0467 1.00000 130 -4.0402 1.00000 131 -4.0340 1.00000 132 -4.0143 1.00000 133 -4.0088 1.00000 134 -4.0058 1.00000 135 -4.0017 1.00000 136 -3.9758 1.00000 137 -3.9557 1.00000 138 -3.9482 1.00000 139 -3.8918 1.00000 140 -3.8824 1.00000 141 -3.8761 1.00000 142 -3.8648 1.00000 143 -3.8580 1.00000 144 -3.8478 1.00000 145 -3.8126 1.00000 146 -3.7786 1.00000 147 -3.7692 1.00000 148 -3.7623 1.00000 149 -3.7575 1.00000 150 -3.7562 1.00000 151 -3.7514 1.00000 152 -3.7435 1.00000 153 -3.7297 1.00000 154 -3.7087 1.00000 155 -3.6975 1.00000 156 -3.6931 1.00000 157 -3.6852 1.00000 158 -3.6762 1.00000 159 -3.6600 1.00000 160 -3.6466 1.00000 161 -3.6168 1.00000 162 -3.6111 1.00000 163 -3.5911 1.00000 164 -3.5611 1.00000 165 -3.5576 1.00000 166 -3.5300 1.00000 167 -3.5093 1.00000 168 -3.4799 1.00000 169 -3.4776 1.00000 170 -3.4747 1.00000 171 -3.4689 1.00000 172 -3.4639 1.00000 173 -3.4566 1.00000 174 -3.4551 1.00000 175 -3.4526 1.00000 176 -3.4356 1.00000 177 -3.4247 1.00000 178 -3.4155 1.00000 179 -3.3931 1.00000 180 -3.3840 1.00000 181 -3.3808 1.00000 182 -3.3723 1.00000 183 -3.3363 1.00000 184 -3.3267 1.00000 185 -3.3189 1.00000 186 -3.3000 1.00000 187 -3.2939 1.00000 188 -3.2740 1.00000 189 -3.2301 1.00000 190 -3.2153 1.00000 191 -3.1677 1.00000 192 -3.1555 1.00000 193 -3.1506 1.00000 194 -3.1469 1.00000 195 -3.1321 1.00000 196 -3.0499 1.00000 197 -3.0415 1.00000 198 -3.0369 1.00000 199 -3.0214 1.00000 200 -3.0139 1.00000 201 -2.9895 1.00000 202 -2.9656 1.00000 203 -2.9591 1.00000 204 -2.9118 1.00000 205 -2.8765 1.00000 206 -2.8523 1.00000 207 -2.8490 1.00000 208 -2.7707 1.00000 209 -2.7570 1.00000 210 -2.7405 1.00000 211 -2.7282 1.00000 212 -2.5870 1.00000 213 -2.4974 1.00000 214 -2.4781 1.00000 215 -2.4745 1.00000 216 -2.4390 1.00000 217 -2.3993 1.00000 218 -2.3925 1.00000 219 -2.3891 1.00000 220 -2.3864 1.00000 221 -2.3824 1.00000 222 -2.3742 1.00000 223 -2.3535 1.00000 224 -2.3523 1.00000 225 -2.3452 1.00000 226 -2.3025 1.00000 227 -2.3002 1.00000 228 -2.2839 1.00000 229 -2.2756 1.00000 230 -2.2504 1.00000 231 -2.2376 1.00000 232 -2.2341 1.00000 233 -2.2331 1.00000 234 -2.2291 1.00000 235 -2.2236 1.00000 236 -2.2115 1.00000 237 -2.2043 1.00000 238 -2.1911 1.00000 239 -2.1220 1.00000 240 -2.1152 1.00000 241 -2.1109 1.00000 242 -2.1059 1.00000 243 -2.0993 1.00000 244 -2.0968 1.00000 245 -2.0788 1.00000 246 -2.0601 1.00000 247 -1.9987 1.00000 248 -1.9753 1.00000 249 -1.9712 1.00000 250 -1.9682 1.00000 251 -1.9614 1.00000 252 -1.9550 1.00000 253 -1.9461 1.00000 254 -1.9400 1.00000 255 -1.9309 1.00000 256 -1.9181 1.00000 257 -1.9111 1.00000 258 -1.8764 1.00000 259 -1.8730 1.00000 260 -1.8678 1.00000 261 -1.8380 1.00000 262 -1.6463 1.00000 263 -1.6332 1.00000 264 -1.5748 1.00000 265 -1.5332 1.00000 266 -1.5219 1.00000 267 -1.5150 1.00000 268 -1.4733 1.00000 269 -1.4688 1.00000 270 -1.4636 1.00000 271 -1.4608 1.00000 272 -1.4598 1.00000 273 -1.4387 1.00000 274 -1.3627 1.00000 275 -1.3593 1.00000 276 -1.3447 1.00000 277 -1.2627 1.00000 278 -1.2572 1.00000 279 -1.2553 1.00000 280 -1.2504 1.00000 281 -1.2490 1.00000 282 -1.2456 1.00000 283 -1.2330 1.00000 284 -1.2210 1.00000 285 -1.1940 1.00000 286 -1.1270 1.00000 287 -1.1190 1.00000 288 -1.1025 1.00000 289 -1.0981 1.00000 290 -1.0937 1.00000 291 -1.0920 1.00000 292 -1.0887 1.00000 293 -1.0826 1.00000 294 -1.0785 1.00000 295 -1.0740 1.00000 296 -1.0695 1.00000 297 -1.0549 1.00000 298 -1.0532 1.00000 299 -1.0467 1.00000 300 -1.0386 1.00000 301 -0.9872 1.00000 302 -0.9818 1.00000 303 -0.9420 1.00000 304 -0.8850 1.00000 305 -0.8020 1.00000 306 -0.7952 1.00000 307 -0.7934 1.00000 308 -0.7865 1.00000 309 -0.7810 1.00000 310 -0.7677 1.00000 311 -0.6845 1.00000 312 -0.6816 1.00000 313 -0.6773 1.00000 314 -0.6107 1.00000 315 -0.6067 1.00000 316 -0.6051 1.00000 317 -0.6028 1.00000 318 -0.5977 1.00000 319 -0.5861 1.00000 320 -0.5737 1.00000 321 -0.5658 1.00000 322 -0.5604 1.00000 323 -0.5153 1.00000 324 -0.5050 1.00000 325 -0.5034 1.00000 326 -0.5013 1.00000 327 -0.4965 1.00000 328 -0.4952 1.00000 329 -0.4588 1.00000 330 -0.4541 1.00000 331 -0.4512 1.00000 332 -0.4469 1.00001 333 -0.4433 1.00001 334 -0.4419 1.00001 335 -0.4374 1.00002 336 -0.4342 1.00004 337 -0.4312 1.00005 338 -0.4250 1.00010 339 -0.4205 1.00017 340 -0.4096 1.00050 341 -0.4009 1.00114 342 -0.3827 1.00496 343 -0.3349 1.03518 344 -0.1658 -0.00402 345 -0.1623 -0.00306 346 -0.1570 -0.00199 347 -0.1528 -0.00140 348 -0.1467 -0.00081 349 -0.1400 -0.00042 350 -0.1102 -0.00001 351 -0.1055 -0.00001 352 -0.1021 -0.00001 353 0.1787 -0.00000 354 0.1809 -0.00000 355 0.1879 -0.00000 356 0.1904 -0.00000 357 0.1934 -0.00000 358 0.1966 -0.00000 359 0.4051 -0.00000 360 0.4115 -0.00000 361 0.4168 -0.00000 362 0.4202 -0.00000 363 0.4234 -0.00000 364 0.4262 -0.00000 365 0.5253 -0.00000 366 0.5403 -0.00000 367 0.5733 -0.00000 368 0.9508 -0.00000 369 0.9681 -0.00000 370 1.0419 -0.00000 371 1.4206 0.00000 372 1.4442 0.00000 373 1.4605 0.00000 374 1.4669 0.00000 375 1.4847 0.00000 376 1.5480 0.00000 377 2.4799 0.00000 378 2.4892 0.00000 379 2.5617 0.00000 380 2.5869 0.00000 381 2.6401 0.00000 382 2.7099 0.00000 383 2.9178 0.00000 384 3.0315 0.00000 385 3.0349 0.00000 386 3.0505 0.00000 387 3.5015 0.00000 388 3.5074 0.00000 389 3.5175 0.00000 390 3.6987 0.00000 391 3.7321 0.00000 392 3.7461 0.00000 393 3.7562 0.00000 394 3.7775 0.00000 395 3.8124 0.00000 396 3.9659 0.00000 397 3.9766 0.00000 398 4.0057 0.00000 399 4.3726 0.00000 400 4.3762 0.00000 401 4.4017 0.00000 402 4.6329 0.00000 403 4.6745 0.00000 404 4.6832 0.00000 405 4.9387 0.00000 406 5.1447 0.00000 407 5.2293 0.00000 408 5.3199 0.00000 409 5.3565 0.00000 410 5.4350 0.00000 411 5.4607 0.00000 412 5.5391 0.00000 413 5.6794 0.00000 414 5.7191 0.00000 415 5.7378 0.00000 416 5.7887 0.00000 417 5.8024 0.00000 418 5.8280 0.00000 419 5.9076 0.00000 420 5.9654 0.00000 421 5.9796 0.00000 422 6.0843 0.00000 423 6.1610 0.00000 424 6.2231 0.00000 425 6.2799 0.00000 426 6.2954 0.00000 427 6.3853 0.00000 428 6.3904 0.00000 429 6.4225 0.00000 430 6.4304 0.00000 431 6.4527 0.00000 432 6.5090 0.00000 433 6.5486 0.00000 434 6.5830 0.00000 435 6.5975 0.00000 436 6.6421 0.00000 437 6.7103 0.00000 438 6.8175 0.00000 439 6.8853 0.00000 440 6.9395 0.00000 441 6.9543 0.00000 442 6.9778 0.00000 443 7.2296 0.00000 444 7.3112 0.00000 445 7.3959 0.00000 446 7.4636 0.00000 447 7.4839 0.00000 448 7.5861 0.00000 Fermi energy: -0.2757163209 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3379 1.00000 2 -21.0796 1.00000 3 -20.8901 1.00000 4 -19.8544 1.00000 5 -12.3128 1.00000 6 -9.8722 1.00000 7 -9.5171 1.00000 8 -8.7915 1.00000 9 -8.5107 1.00000 10 -8.0356 1.00000 11 -8.0321 1.00000 12 -8.0309 1.00000 13 -8.0297 1.00000 14 -8.0278 1.00000 15 -8.0230 1.00000 16 -7.4330 1.00000 17 -7.3540 1.00000 18 -7.2484 1.00000 19 -7.1024 1.00000 20 -7.1006 1.00000 21 -7.0973 1.00000 22 -6.9663 1.00000 23 -6.9590 1.00000 24 -6.9577 1.00000 25 -6.9522 1.00000 26 -6.9413 1.00000 27 -6.9396 1.00000 28 -6.9386 1.00000 29 -6.9364 1.00000 30 -6.9327 1.00000 31 -6.7783 1.00000 32 -6.4977 1.00000 33 -6.4963 1.00000 34 -6.4951 1.00000 35 -6.2362 1.00000 36 -6.1988 1.00000 37 -6.1968 1.00000 38 -6.1959 1.00000 39 -6.1918 1.00000 40 -6.1908 1.00000 41 -6.1887 1.00000 42 -6.1867 1.00000 43 -6.1853 1.00000 44 -6.1838 1.00000 45 -6.1832 1.00000 46 -6.1794 1.00000 47 -6.1783 1.00000 48 -6.1737 1.00000 49 -6.1727 1.00000 50 -6.0992 1.00000 51 -6.0943 1.00000 52 -6.0891 1.00000 53 -6.0323 1.00000 54 -6.0300 1.00000 55 -6.0263 1.00000 56 -6.0237 1.00000 57 -6.0218 1.00000 58 -6.0182 1.00000 59 -5.9607 1.00000 60 -5.8944 1.00000 61 -5.8372 1.00000 62 -5.8328 1.00000 63 -5.8306 1.00000 64 -5.8237 1.00000 65 -5.8212 1.00000 66 -5.7124 1.00000 67 -5.7084 1.00000 68 -5.7055 1.00000 69 -5.7041 1.00000 70 -5.6992 1.00000 71 -5.6986 1.00000 72 -5.5053 1.00000 73 -5.3622 1.00000 74 -5.3584 1.00000 75 -5.3558 1.00000 76 -5.3545 1.00000 77 -5.3527 1.00000 78 -5.3391 1.00000 79 -5.2676 1.00000 80 -5.2610 1.00000 81 -5.2300 1.00000 82 -5.2081 1.00000 83 -5.2019 1.00000 84 -5.1946 1.00000 85 -5.1923 1.00000 86 -5.1919 1.00000 87 -5.1811 1.00000 88 -5.1580 1.00000 89 -5.1542 1.00000 90 -5.1520 1.00000 91 -5.1499 1.00000 92 -5.1496 1.00000 93 -5.1359 1.00000 94 -4.7607 1.00000 95 -4.7565 1.00000 96 -4.7521 1.00000 97 -4.7404 1.00000 98 -4.7398 1.00000 99 -4.7353 1.00000 100 -4.6950 1.00000 101 -4.6943 1.00000 102 -4.6897 1.00000 103 -4.6877 1.00000 104 -4.6857 1.00000 105 -4.6815 1.00000 106 -4.6807 1.00000 107 -4.6806 1.00000 108 -4.6787 1.00000 109 -4.6770 1.00000 110 -4.6725 1.00000 111 -4.6517 1.00000 112 -4.5607 1.00000 113 -4.5552 1.00000 114 -4.5514 1.00000 115 -4.5490 1.00000 116 -4.5471 1.00000 117 -4.5448 1.00000 118 -4.3770 1.00000 119 -4.2889 1.00000 120 -4.2670 1.00000 121 -4.2647 1.00000 122 -4.2598 1.00000 123 -4.2529 1.00000 124 -4.2524 1.00000 125 -4.2454 1.00000 126 -4.2404 1.00000 127 -4.2025 1.00000 128 -4.1820 1.00000 129 -4.1781 1.00000 130 -4.1596 1.00000 131 -4.1339 1.00000 132 -4.1158 1.00000 133 -4.1109 1.00000 134 -4.1012 1.00000 135 -4.0985 1.00000 136 -4.0951 1.00000 137 -4.0932 1.00000 138 -3.9654 1.00000 139 -3.9605 1.00000 140 -3.9588 1.00000 141 -3.9565 1.00000 142 -3.9530 1.00000 143 -3.9467 1.00000 144 -3.9402 1.00000 145 -3.9372 1.00000 146 -3.9365 1.00000 147 -3.8260 1.00000 148 -3.8237 1.00000 149 -3.7539 1.00000 150 -3.7309 1.00000 151 -3.7256 1.00000 152 -3.7229 1.00000 153 -3.7190 1.00000 154 -3.7144 1.00000 155 -3.6681 1.00000 156 -3.6338 1.00000 157 -3.6204 1.00000 158 -3.6202 1.00000 159 -3.5029 1.00000 160 -3.4740 1.00000 161 -3.4726 1.00000 162 -3.4681 1.00000 163 -3.4654 1.00000 164 -3.4633 1.00000 165 -3.4607 1.00000 166 -3.3929 1.00000 167 -3.3661 1.00000 168 -3.3655 1.00000 169 -3.3566 1.00000 170 -3.3541 1.00000 171 -3.3510 1.00000 172 -3.3456 1.00000 173 -3.3219 1.00000 174 -3.3095 1.00000 175 -3.2942 1.00000 176 -3.2897 1.00000 177 -3.2807 1.00000 178 -3.2777 1.00000 179 -3.2761 1.00000 180 -3.2733 1.00000 181 -3.2720 1.00000 182 -3.2692 1.00000 183 -3.2676 1.00000 184 -3.2638 1.00000 185 -3.2622 1.00000 186 -3.2585 1.00000 187 -3.2578 1.00000 188 -3.2533 1.00000 189 -3.2485 1.00000 190 -3.2430 1.00000 191 -3.2424 1.00000 192 -3.2394 1.00000 193 -3.2265 1.00000 194 -3.1448 1.00000 195 -3.1414 1.00000 196 -3.1346 1.00000 197 -3.1277 1.00000 198 -3.1252 1.00000 199 -3.1142 1.00000 200 -3.0962 1.00000 201 -3.0772 1.00000 202 -3.0708 1.00000 203 -3.0617 1.00000 204 -3.0582 1.00000 205 -3.0482 1.00000 206 -3.0103 1.00000 207 -2.9927 1.00000 208 -2.9772 1.00000 209 -2.9718 1.00000 210 -2.9654 1.00000 211 -2.9494 1.00000 212 -2.9413 1.00000 213 -2.9402 1.00000 214 -2.9266 1.00000 215 -2.7829 1.00000 216 -2.7514 1.00000 217 -2.5698 1.00000 218 -2.5682 1.00000 219 -2.5604 1.00000 220 -2.5584 1.00000 221 -2.5559 1.00000 222 -2.5522 1.00000 223 -2.5285 1.00000 224 -2.5071 1.00000 225 -2.5021 1.00000 226 -2.4988 1.00000 227 -2.4962 1.00000 228 -2.4914 1.00000 229 -2.4762 1.00000 230 -2.4442 1.00000 231 -2.4370 1.00000 232 -2.4321 1.00000 233 -2.3949 1.00000 234 -2.3777 1.00000 235 -2.3660 1.00000 236 -2.3115 1.00000 237 -2.2971 1.00000 238 -2.2910 1.00000 239 -2.2896 1.00000 240 -2.2864 1.00000 241 -2.2857 1.00000 242 -2.2801 1.00000 243 -2.2061 1.00000 244 -2.2023 1.00000 245 -2.2017 1.00000 246 -2.1928 1.00000 247 -2.1615 1.00000 248 -2.0867 1.00000 249 -1.9238 1.00000 250 -1.9116 1.00000 251 -1.9068 1.00000 252 -1.9016 1.00000 253 -1.9007 1.00000 254 -1.8967 1.00000 255 -1.8646 1.00000 256 -1.8409 1.00000 257 -1.8302 1.00000 258 -1.8278 1.00000 259 -1.8201 1.00000 260 -1.8172 1.00000 261 -1.8155 1.00000 262 -1.8127 1.00000 263 -1.7904 1.00000 264 -1.7892 1.00000 265 -1.7839 1.00000 266 -1.7821 1.00000 267 -1.7816 1.00000 268 -1.7742 1.00000 269 -1.6184 1.00000 270 -1.6138 1.00000 271 -1.6091 1.00000 272 -1.6044 1.00000 273 -1.6012 1.00000 274 -1.5963 1.00000 275 -1.5479 1.00000 276 -1.5460 1.00000 277 -1.5431 1.00000 278 -1.5409 1.00000 279 -1.5333 1.00000 280 -1.5079 1.00000 281 -1.4980 1.00000 282 -1.4898 1.00000 283 -1.4889 1.00000 284 -1.4822 1.00000 285 -1.4734 1.00000 286 -1.4634 1.00000 287 -1.4502 1.00000 288 -1.3568 1.00000 289 -1.3369 1.00000 290 -1.3366 1.00000 291 -1.3294 1.00000 292 -1.3261 1.00000 293 -1.3190 1.00000 294 -1.3128 1.00000 295 -1.2213 1.00000 296 -1.2169 1.00000 297 -1.2122 1.00000 298 -1.0466 1.00000 299 -1.0285 1.00000 300 -1.0129 1.00000 301 -0.8177 1.00000 302 -0.8111 1.00000 303 -0.8085 1.00000 304 -0.8074 1.00000 305 -0.8032 1.00000 306 -0.8025 1.00000 307 -0.7436 1.00000 308 -0.7391 1.00000 309 -0.6669 1.00000 310 -0.6234 1.00000 311 -0.6166 1.00000 312 -0.6104 1.00000 313 -0.6054 1.00000 314 -0.5936 1.00000 315 -0.5532 1.00000 316 -0.4945 1.00000 317 -0.4854 1.00000 318 -0.4570 1.00000 319 -0.4089 1.00054 320 -0.4064 1.00068 321 -0.4042 1.00085 322 -0.3043 0.90685 323 -0.2871 0.68707 324 -0.2463 0.08548 325 -0.2447 0.07082 326 -0.2410 0.04238 327 -0.2388 0.02742 328 -0.2357 0.01010 329 -0.2340 0.00181 330 -0.2299 -0.01420 331 -0.2275 -0.02108 332 -0.2260 -0.02453 333 -0.2202 -0.03308 334 -0.2181 -0.03455 335 -0.2094 -0.03406 336 -0.1737 -0.00698 337 -0.1725 -0.00647 338 -0.1682 -0.00479 339 -0.0305 -0.00000 340 -0.0211 -0.00000 341 -0.0075 -0.00000 342 -0.0042 -0.00000 343 0.0046 -0.00000 344 0.0055 -0.00000 345 0.0077 -0.00000 346 0.0126 -0.00000 347 0.0219 -0.00000 348 0.0250 -0.00000 349 0.0286 -0.00000 350 0.0298 -0.00000 351 0.0350 -0.00000 352 0.0376 -0.00000 353 0.1160 -0.00000 354 0.3098 -0.00000 355 0.3128 -0.00000 356 0.3147 -0.00000 357 0.3381 -0.00000 358 0.3387 -0.00000 359 0.3405 -0.00000 360 0.4001 -0.00000 361 0.6657 -0.00000 362 0.6813 -0.00000 363 0.7133 -0.00000 364 1.7920 0.00000 365 1.7935 0.00000 366 1.7956 0.00000 367 1.7959 0.00000 368 1.7965 0.00000 369 1.7982 0.00000 370 2.0084 0.00000 371 2.0539 0.00000 372 2.0969 0.00000 373 2.1069 0.00000 374 2.1135 0.00000 375 2.1212 0.00000 376 2.1327 0.00000 377 2.1569 0.00000 378 2.2238 0.00000 379 2.3108 0.00000 380 2.3238 0.00000 381 2.3278 0.00000 382 2.3346 0.00000 383 2.3391 0.00000 384 2.3896 0.00000 385 2.4578 0.00000 386 2.4624 0.00000 387 2.4768 0.00000 388 2.7786 0.00000 389 2.8043 0.00000 390 2.8163 0.00000 391 2.9079 0.00000 392 3.4185 0.00000 393 3.4246 0.00000 394 3.4484 0.00000 395 3.4642 0.00000 396 3.4805 0.00000 397 3.5269 0.00000 398 4.2906 0.00000 399 4.4047 0.00000 400 4.4172 0.00000 401 4.4351 0.00000 402 4.4780 0.00000 403 4.5034 0.00000 404 4.8892 0.00000 405 5.1042 0.00000 406 5.2009 0.00000 407 5.2523 0.00000 408 5.2808 0.00000 409 5.3075 0.00000 410 5.3435 0.00000 411 5.3581 0.00000 412 5.3828 0.00000 413 5.5965 0.00000 414 5.6459 0.00000 415 5.7450 0.00000 416 5.7517 0.00000 417 5.8056 0.00000 418 5.8598 0.00000 419 5.8732 0.00000 420 5.9101 0.00000 421 6.0696 0.00000 422 6.1591 0.00000 423 6.2627 0.00000 424 6.3260 0.00000 425 6.3528 0.00000 426 6.3802 0.00000 427 6.4007 0.00000 428 6.4334 0.00000 429 6.4747 0.00000 430 6.5623 0.00000 431 6.7506 0.00000 432 6.8201 0.00000 433 6.8758 0.00000 434 6.9256 0.00000 435 6.9561 0.00000 436 7.0241 0.00000 437 7.0903 0.00000 438 7.2398 0.00000 439 7.2883 0.00000 440 7.3362 0.00000 441 7.3754 0.00000 442 7.4086 0.00000 443 7.4244 0.00000 444 7.4499 0.00000 445 7.4947 0.00000 446 7.5484 0.00000 447 7.5923 0.00000 448 8.8324 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3378 1.00000 2 -21.0797 1.00000 3 -20.8899 1.00000 4 -19.8543 1.00000 5 -12.3127 1.00000 6 -9.6319 1.00000 7 -9.5140 1.00000 8 -8.9471 1.00000 9 -8.7908 1.00000 10 -8.3365 1.00000 11 -8.3348 1.00000 12 -8.2712 1.00000 13 -7.6368 1.00000 14 -7.4480 1.00000 15 -7.4442 1.00000 16 -7.3207 1.00000 17 -7.3078 1.00000 18 -7.1376 1.00000 19 -7.1182 1.00000 20 -7.1101 1.00000 21 -7.1016 1.00000 22 -7.0858 1.00000 23 -6.9315 1.00000 24 -6.9275 1.00000 25 -6.8747 1.00000 26 -6.7859 1.00000 27 -6.7721 1.00000 28 -6.7715 1.00000 29 -6.7359 1.00000 30 -6.7063 1.00000 31 -6.7041 1.00000 32 -6.6053 1.00000 33 -6.6007 1.00000 34 -6.5711 1.00000 35 -6.4913 1.00000 36 -6.4890 1.00000 37 -6.4826 1.00000 38 -6.3837 1.00000 39 -6.3727 1.00000 40 -6.3707 1.00000 41 -6.3467 1.00000 42 -6.3418 1.00000 43 -6.2381 1.00000 44 -6.2310 1.00000 45 -6.2256 1.00000 46 -6.1895 1.00000 47 -6.1370 1.00000 48 -6.1274 1.00000 49 -6.0610 1.00000 50 -6.0587 1.00000 51 -6.0412 1.00000 52 -6.0324 1.00000 53 -6.0170 1.00000 54 -6.0133 1.00000 55 -6.0029 1.00000 56 -5.9889 1.00000 57 -5.9826 1.00000 58 -5.9709 1.00000 59 -5.9672 1.00000 60 -5.9592 1.00000 61 -5.9542 1.00000 62 -5.9498 1.00000 63 -5.9303 1.00000 64 -5.8744 1.00000 65 -5.8696 1.00000 66 -5.8026 1.00000 67 -5.7976 1.00000 68 -5.7553 1.00000 69 -5.7156 1.00000 70 -5.7018 1.00000 71 -5.6327 1.00000 72 -5.6230 1.00000 73 -5.6126 1.00000 74 -5.6092 1.00000 75 -5.5437 1.00000 76 -5.5417 1.00000 77 -5.4935 1.00000 78 -5.4217 1.00000 79 -5.4063 1.00000 80 -5.3107 1.00000 81 -5.2998 1.00000 82 -5.2432 1.00000 83 -5.2406 1.00000 84 -5.1978 1.00000 85 -5.1828 1.00000 86 -5.1620 1.00000 87 -5.0937 1.00000 88 -5.0869 1.00000 89 -5.0697 1.00000 90 -5.0624 1.00000 91 -5.0285 1.00000 92 -5.0210 1.00000 93 -5.0039 1.00000 94 -4.9855 1.00000 95 -4.9573 1.00000 96 -4.9025 1.00000 97 -4.8973 1.00000 98 -4.8431 1.00000 99 -4.8359 1.00000 100 -4.7975 1.00000 101 -4.7913 1.00000 102 -4.7704 1.00000 103 -4.7651 1.00000 104 -4.7568 1.00000 105 -4.7224 1.00000 106 -4.7183 1.00000 107 -4.6457 1.00000 108 -4.6404 1.00000 109 -4.6170 1.00000 110 -4.5969 1.00000 111 -4.5777 1.00000 112 -4.5709 1.00000 113 -4.5253 1.00000 114 -4.5226 1.00000 115 -4.4898 1.00000 116 -4.4100 1.00000 117 -4.3860 1.00000 118 -4.3760 1.00000 119 -4.3464 1.00000 120 -4.3432 1.00000 121 -4.3006 1.00000 122 -4.2772 1.00000 123 -4.2632 1.00000 124 -4.1950 1.00000 125 -4.1874 1.00000 126 -4.1831 1.00000 127 -4.1684 1.00000 128 -4.1431 1.00000 129 -4.1397 1.00000 130 -4.0915 1.00000 131 -4.0802 1.00000 132 -4.0744 1.00000 133 -4.0723 1.00000 134 -4.0569 1.00000 135 -4.0329 1.00000 136 -4.0052 1.00000 137 -4.0001 1.00000 138 -3.9768 1.00000 139 -3.9734 1.00000 140 -3.9534 1.00000 141 -3.9490 1.00000 142 -3.9172 1.00000 143 -3.8873 1.00000 144 -3.8794 1.00000 145 -3.7984 1.00000 146 -3.7903 1.00000 147 -3.7786 1.00000 148 -3.7736 1.00000 149 -3.7673 1.00000 150 -3.7558 1.00000 151 -3.7340 1.00000 152 -3.7243 1.00000 153 -3.6861 1.00000 154 -3.6804 1.00000 155 -3.6659 1.00000 156 -3.6493 1.00000 157 -3.6393 1.00000 158 -3.6158 1.00000 159 -3.6053 1.00000 160 -3.5711 1.00000 161 -3.5663 1.00000 162 -3.5615 1.00000 163 -3.5576 1.00000 164 -3.5489 1.00000 165 -3.5384 1.00000 166 -3.5191 1.00000 167 -3.5053 1.00000 168 -3.5006 1.00000 169 -3.4699 1.00000 170 -3.4480 1.00000 171 -3.4427 1.00000 172 -3.4305 1.00000 173 -3.4176 1.00000 174 -3.4021 1.00000 175 -3.3980 1.00000 176 -3.3853 1.00000 177 -3.3786 1.00000 178 -3.3628 1.00000 179 -3.3604 1.00000 180 -3.3472 1.00000 181 -3.3083 1.00000 182 -3.2906 1.00000 183 -3.2802 1.00000 184 -3.2582 1.00000 185 -3.2497 1.00000 186 -3.2416 1.00000 187 -3.2326 1.00000 188 -3.2244 1.00000 189 -3.2066 1.00000 190 -3.2036 1.00000 191 -3.1985 1.00000 192 -3.1949 1.00000 193 -3.1793 1.00000 194 -3.1719 1.00000 195 -3.1657 1.00000 196 -3.1510 1.00000 197 -3.1025 1.00000 198 -3.0978 1.00000 199 -3.0209 1.00000 200 -3.0012 1.00000 201 -2.9765 1.00000 202 -2.9279 1.00000 203 -2.9147 1.00000 204 -2.9066 1.00000 205 -2.8999 1.00000 206 -2.8826 1.00000 207 -2.8537 1.00000 208 -2.8030 1.00000 209 -2.7876 1.00000 210 -2.7850 1.00000 211 -2.7761 1.00000 212 -2.7607 1.00000 213 -2.7445 1.00000 214 -2.6417 1.00000 215 -2.6217 1.00000 216 -2.6119 1.00000 217 -2.6059 1.00000 218 -2.5962 1.00000 219 -2.5673 1.00000 220 -2.5348 1.00000 221 -2.4730 1.00000 222 -2.4476 1.00000 223 -2.4465 1.00000 224 -2.4411 1.00000 225 -2.4363 1.00000 226 -2.4324 1.00000 227 -2.4285 1.00000 228 -2.4194 1.00000 229 -2.4052 1.00000 230 -2.4015 1.00000 231 -2.3895 1.00000 232 -2.3692 1.00000 233 -2.3607 1.00000 234 -2.3429 1.00000 235 -2.3297 1.00000 236 -2.3204 1.00000 237 -2.2705 1.00000 238 -2.2392 1.00000 239 -2.2307 1.00000 240 -2.2194 1.00000 241 -2.2157 1.00000 242 -2.1786 1.00000 243 -2.1683 1.00000 244 -2.1481 1.00000 245 -2.0932 1.00000 246 -2.0559 1.00000 247 -2.0312 1.00000 248 -2.0081 1.00000 249 -1.9952 1.00000 250 -1.9824 1.00000 251 -1.9663 1.00000 252 -1.9586 1.00000 253 -1.8763 1.00000 254 -1.8700 1.00000 255 -1.8498 1.00000 256 -1.8224 1.00000 257 -1.7764 1.00000 258 -1.7729 1.00000 259 -1.6886 1.00000 260 -1.6710 1.00000 261 -1.6672 1.00000 262 -1.6433 1.00000 263 -1.6409 1.00000 264 -1.6259 1.00000 265 -1.6241 1.00000 266 -1.5785 1.00000 267 -1.5686 1.00000 268 -1.4977 1.00000 269 -1.4834 1.00000 270 -1.4635 1.00000 271 -1.4574 1.00000 272 -1.4558 1.00000 273 -1.4406 1.00000 274 -1.4105 1.00000 275 -1.4019 1.00000 276 -1.3821 1.00000 277 -1.3771 1.00000 278 -1.3750 1.00000 279 -1.3692 1.00000 280 -1.3607 1.00000 281 -1.3389 1.00000 282 -1.3311 1.00000 283 -1.3239 1.00000 284 -1.2905 1.00000 285 -1.2759 1.00000 286 -1.2538 1.00000 287 -1.2434 1.00000 288 -1.2207 1.00000 289 -1.2109 1.00000 290 -1.1709 1.00000 291 -1.1667 1.00000 292 -1.1267 1.00000 293 -1.1087 1.00000 294 -1.1062 1.00000 295 -1.1039 1.00000 296 -1.0932 1.00000 297 -1.0693 1.00000 298 -0.9453 1.00000 299 -0.9409 1.00000 300 -0.9089 1.00000 301 -0.8933 1.00000 302 -0.8847 1.00000 303 -0.8778 1.00000 304 -0.8552 1.00000 305 -0.8318 1.00000 306 -0.8221 1.00000 307 -0.7762 1.00000 308 -0.7658 1.00000 309 -0.7488 1.00000 310 -0.7156 1.00000 311 -0.7038 1.00000 312 -0.7007 1.00000 313 -0.6940 1.00000 314 -0.6510 1.00000 315 -0.6397 1.00000 316 -0.6348 1.00000 317 -0.5949 1.00000 318 -0.5885 1.00000 319 -0.5787 1.00000 320 -0.5737 1.00000 321 -0.5233 1.00000 322 -0.5159 1.00000 323 -0.4864 1.00000 324 -0.4827 1.00000 325 -0.4641 1.00000 326 -0.4602 1.00000 327 -0.4558 1.00000 328 -0.4404 1.00002 329 -0.4382 1.00002 330 -0.4093 1.00052 331 -0.4030 1.00094 332 -0.3942 1.00204 333 -0.3917 1.00249 334 -0.3874 1.00349 335 -0.3744 1.00868 336 -0.3637 1.01602 337 -0.2864 0.67593 338 -0.2682 0.37362 339 -0.2631 0.29451 340 -0.2584 0.22539 341 -0.2104 -0.03454 342 -0.2054 -0.03154 343 -0.1995 -0.02660 344 -0.1921 -0.01977 345 -0.1890 -0.01707 346 -0.1847 -0.01364 347 -0.1598 -0.00250 348 -0.1566 -0.00192 349 -0.0321 -0.00000 350 -0.0100 -0.00000 351 0.0034 -0.00000 352 0.0289 -0.00000 353 0.0318 -0.00000 354 0.0588 -0.00000 355 0.0649 -0.00000 356 0.0746 -0.00000 357 0.2693 -0.00000 358 0.3811 -0.00000 359 0.4034 -0.00000 360 0.4043 -0.00000 361 0.5065 -0.00000 362 0.5297 -0.00000 363 0.5855 -0.00000 364 0.5901 -0.00000 365 0.6408 -0.00000 366 1.2172 0.00000 367 1.3365 0.00000 368 1.3466 0.00000 369 1.4321 0.00000 370 1.5114 0.00000 371 1.6090 0.00000 372 1.6410 0.00000 373 1.7106 0.00000 374 1.7137 0.00000 375 1.8235 0.00000 376 1.8615 0.00000 377 2.0295 0.00000 378 2.0507 0.00000 379 2.2091 0.00000 380 2.2327 0.00000 381 2.6057 0.00000 382 2.6896 0.00000 383 2.7226 0.00000 384 2.7530 0.00000 385 2.8463 0.00000 386 2.9621 0.00000 387 3.0808 0.00000 388 3.2564 0.00000 389 3.2600 0.00000 390 3.3052 0.00000 391 3.3091 0.00000 392 3.7252 0.00000 393 3.7334 0.00000 394 3.8924 0.00000 395 3.9560 0.00000 396 3.9934 0.00000 397 4.0332 0.00000 398 4.0479 0.00000 399 4.1854 0.00000 400 4.1998 0.00000 401 4.9015 0.00000 402 4.9842 0.00000 403 4.9921 0.00000 404 5.0888 0.00000 405 5.1720 0.00000 406 5.2441 0.00000 407 5.3062 0.00000 408 5.3545 0.00000 409 5.3996 0.00000 410 5.4267 0.00000 411 5.4616 0.00000 412 5.5217 0.00000 413 5.6307 0.00000 414 5.6821 0.00000 415 5.7296 0.00000 416 5.8450 0.00000 417 5.8642 0.00000 418 5.8847 0.00000 419 5.9184 0.00000 420 5.9211 0.00000 421 5.9331 0.00000 422 5.9406 0.00000 423 5.9909 0.00000 424 6.0143 0.00000 425 6.0390 0.00000 426 6.1304 0.00000 427 6.1975 0.00000 428 6.3028 0.00000 429 6.4120 0.00000 430 6.5013 0.00000 431 6.5459 0.00000 432 6.5699 0.00000 433 6.6496 0.00000 434 6.6817 0.00000 435 6.6928 0.00000 436 6.7208 0.00000 437 6.7444 0.00000 438 6.7741 0.00000 439 6.8153 0.00000 440 6.8796 0.00000 441 6.8974 0.00000 442 6.9490 0.00000 443 7.0532 0.00000 444 7.1194 0.00000 445 7.1966 0.00000 446 7.3177 0.00000 447 7.9431 0.00000 448 8.2722 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3379 1.00000 2 -21.0797 1.00000 3 -20.8900 1.00000 4 -19.8542 1.00000 5 -12.3128 1.00000 6 -9.6317 1.00000 7 -9.5140 1.00000 8 -8.9463 1.00000 9 -8.7916 1.00000 10 -8.3369 1.00000 11 -8.3346 1.00000 12 -8.2713 1.00000 13 -7.6364 1.00000 14 -7.4478 1.00000 15 -7.4453 1.00000 16 -7.3215 1.00000 17 -7.3069 1.00000 18 -7.1363 1.00000 19 -7.1174 1.00000 20 -7.1090 1.00000 21 -7.1050 1.00000 22 -7.0832 1.00000 23 -6.9314 1.00000 24 -6.9292 1.00000 25 -6.8746 1.00000 26 -6.7841 1.00000 27 -6.7735 1.00000 28 -6.7712 1.00000 29 -6.7354 1.00000 30 -6.7064 1.00000 31 -6.7049 1.00000 32 -6.6079 1.00000 33 -6.5994 1.00000 34 -6.5689 1.00000 35 -6.4909 1.00000 36 -6.4889 1.00000 37 -6.4812 1.00000 38 -6.3848 1.00000 39 -6.3715 1.00000 40 -6.3703 1.00000 41 -6.3453 1.00000 42 -6.3417 1.00000 43 -6.2378 1.00000 44 -6.2303 1.00000 45 -6.2183 1.00000 46 -6.1807 1.00000 47 -6.1446 1.00000 48 -6.1300 1.00000 49 -6.0667 1.00000 50 -6.0602 1.00000 51 -6.0475 1.00000 52 -6.0353 1.00000 53 -6.0194 1.00000 54 -6.0130 1.00000 55 -5.9989 1.00000 56 -5.9888 1.00000 57 -5.9785 1.00000 58 -5.9733 1.00000 59 -5.9670 1.00000 60 -5.9642 1.00000 61 -5.9539 1.00000 62 -5.9494 1.00000 63 -5.9260 1.00000 64 -5.8848 1.00000 65 -5.8706 1.00000 66 -5.8040 1.00000 67 -5.7996 1.00000 68 -5.7438 1.00000 69 -5.7237 1.00000 70 -5.7009 1.00000 71 -5.6375 1.00000 72 -5.6232 1.00000 73 -5.6143 1.00000 74 -5.6110 1.00000 75 -5.5462 1.00000 76 -5.5404 1.00000 77 -5.4995 1.00000 78 -5.4230 1.00000 79 -5.3979 1.00000 80 -5.3056 1.00000 81 -5.2921 1.00000 82 -5.2418 1.00000 83 -5.2382 1.00000 84 -5.1960 1.00000 85 -5.1909 1.00000 86 -5.1583 1.00000 87 -5.0939 1.00000 88 -5.0877 1.00000 89 -5.0671 1.00000 90 -5.0597 1.00000 91 -5.0242 1.00000 92 -5.0207 1.00000 93 -5.0013 1.00000 94 -4.9924 1.00000 95 -4.9549 1.00000 96 -4.9015 1.00000 97 -4.8957 1.00000 98 -4.8429 1.00000 99 -4.8346 1.00000 100 -4.7959 1.00000 101 -4.7929 1.00000 102 -4.7724 1.00000 103 -4.7600 1.00000 104 -4.7585 1.00000 105 -4.7209 1.00000 106 -4.7180 1.00000 107 -4.6455 1.00000 108 -4.6393 1.00000 109 -4.6090 1.00000 110 -4.6049 1.00000 111 -4.5804 1.00000 112 -4.5665 1.00000 113 -4.5251 1.00000 114 -4.5217 1.00000 115 -4.4915 1.00000 116 -4.4038 1.00000 117 -4.3871 1.00000 118 -4.3828 1.00000 119 -4.3498 1.00000 120 -4.3447 1.00000 121 -4.3033 1.00000 122 -4.2713 1.00000 123 -4.2676 1.00000 124 -4.1947 1.00000 125 -4.1877 1.00000 126 -4.1829 1.00000 127 -4.1641 1.00000 128 -4.1558 1.00000 129 -4.1403 1.00000 130 -4.0952 1.00000 131 -4.0844 1.00000 132 -4.0730 1.00000 133 -4.0704 1.00000 134 -4.0605 1.00000 135 -4.0323 1.00000 136 -4.0041 1.00000 137 -3.9980 1.00000 138 -3.9751 1.00000 139 -3.9679 1.00000 140 -3.9521 1.00000 141 -3.9470 1.00000 142 -3.9138 1.00000 143 -3.8910 1.00000 144 -3.8763 1.00000 145 -3.7975 1.00000 146 -3.7905 1.00000 147 -3.7795 1.00000 148 -3.7733 1.00000 149 -3.7669 1.00000 150 -3.7561 1.00000 151 -3.7393 1.00000 152 -3.7314 1.00000 153 -3.6872 1.00000 154 -3.6811 1.00000 155 -3.6638 1.00000 156 -3.6456 1.00000 157 -3.6383 1.00000 158 -3.6174 1.00000 159 -3.6031 1.00000 160 -3.5668 1.00000 161 -3.5644 1.00000 162 -3.5607 1.00000 163 -3.5538 1.00000 164 -3.5460 1.00000 165 -3.5427 1.00000 166 -3.5144 1.00000 167 -3.5011 1.00000 168 -3.4978 1.00000 169 -3.4702 1.00000 170 -3.4482 1.00000 171 -3.4382 1.00000 172 -3.4316 1.00000 173 -3.4099 1.00000 174 -3.3999 1.00000 175 -3.3973 1.00000 176 -3.3825 1.00000 177 -3.3753 1.00000 178 -3.3628 1.00000 179 -3.3565 1.00000 180 -3.3467 1.00000 181 -3.3121 1.00000 182 -3.2847 1.00000 183 -3.2770 1.00000 184 -3.2598 1.00000 185 -3.2550 1.00000 186 -3.2422 1.00000 187 -3.2313 1.00000 188 -3.2212 1.00000 189 -3.2146 1.00000 190 -3.2071 1.00000 191 -3.2019 1.00000 192 -3.1995 1.00000 193 -3.1795 1.00000 194 -3.1769 1.00000 195 -3.1648 1.00000 196 -3.1549 1.00000 197 -3.1209 1.00000 198 -3.0991 1.00000 199 -3.0162 1.00000 200 -2.9953 1.00000 201 -2.9820 1.00000 202 -2.9376 1.00000 203 -2.9129 1.00000 204 -2.9074 1.00000 205 -2.8932 1.00000 206 -2.8833 1.00000 207 -2.8563 1.00000 208 -2.8061 1.00000 209 -2.7877 1.00000 210 -2.7804 1.00000 211 -2.7745 1.00000 212 -2.7595 1.00000 213 -2.7359 1.00000 214 -2.6469 1.00000 215 -2.6209 1.00000 216 -2.6117 1.00000 217 -2.6060 1.00000 218 -2.5985 1.00000 219 -2.5698 1.00000 220 -2.5282 1.00000 221 -2.4807 1.00000 222 -2.4505 1.00000 223 -2.4452 1.00000 224 -2.4406 1.00000 225 -2.4369 1.00000 226 -2.4339 1.00000 227 -2.4262 1.00000 228 -2.4225 1.00000 229 -2.4114 1.00000 230 -2.4020 1.00000 231 -2.3821 1.00000 232 -2.3674 1.00000 233 -2.3591 1.00000 234 -2.3387 1.00000 235 -2.3290 1.00000 236 -2.3137 1.00000 237 -2.2968 1.00000 238 -2.2353 1.00000 239 -2.2304 1.00000 240 -2.2273 1.00000 241 -2.2173 1.00000 242 -2.1766 1.00000 243 -2.1646 1.00000 244 -2.1436 1.00000 245 -2.0710 1.00000 246 -2.0552 1.00000 247 -2.0302 1.00000 248 -2.0139 1.00000 249 -1.9997 1.00000 250 -1.9852 1.00000 251 -1.9641 1.00000 252 -1.9566 1.00000 253 -1.8791 1.00000 254 -1.8686 1.00000 255 -1.8508 1.00000 256 -1.8385 1.00000 257 -1.7763 1.00000 258 -1.7721 1.00000 259 -1.6880 1.00000 260 -1.6699 1.00000 261 -1.6684 1.00000 262 -1.6443 1.00000 263 -1.6383 1.00000 264 -1.6284 1.00000 265 -1.6237 1.00000 266 -1.5786 1.00000 267 -1.5637 1.00000 268 -1.4997 1.00000 269 -1.4806 1.00000 270 -1.4614 1.00000 271 -1.4588 1.00000 272 -1.4494 1.00000 273 -1.4369 1.00000 274 -1.4137 1.00000 275 -1.4009 1.00000 276 -1.3842 1.00000 277 -1.3776 1.00000 278 -1.3751 1.00000 279 -1.3709 1.00000 280 -1.3569 1.00000 281 -1.3393 1.00000 282 -1.3316 1.00000 283 -1.3172 1.00000 284 -1.3001 1.00000 285 -1.2757 1.00000 286 -1.2570 1.00000 287 -1.2442 1.00000 288 -1.2247 1.00000 289 -1.2149 1.00000 290 -1.1721 1.00000 291 -1.1665 1.00000 292 -1.1277 1.00000 293 -1.1116 1.00000 294 -1.1069 1.00000 295 -1.0979 1.00000 296 -1.0941 1.00000 297 -1.0656 1.00000 298 -0.9455 1.00000 299 -0.9424 1.00000 300 -0.9105 1.00000 301 -0.8932 1.00000 302 -0.8861 1.00000 303 -0.8798 1.00000 304 -0.8349 1.00000 305 -0.8302 1.00000 306 -0.8260 1.00000 307 -0.7755 1.00000 308 -0.7655 1.00000 309 -0.7509 1.00000 310 -0.7202 1.00000 311 -0.7056 1.00000 312 -0.7019 1.00000 313 -0.6835 1.00000 314 -0.6510 1.00000 315 -0.6392 1.00000 316 -0.6349 1.00000 317 -0.5957 1.00000 318 -0.5865 1.00000 319 -0.5831 1.00000 320 -0.5679 1.00000 321 -0.5255 1.00000 322 -0.5185 1.00000 323 -0.4889 1.00000 324 -0.4811 1.00000 325 -0.4630 1.00000 326 -0.4585 1.00000 327 -0.4546 1.00000 328 -0.4415 1.00001 329 -0.4375 1.00002 330 -0.4101 1.00048 331 -0.4010 1.00113 332 -0.3970 1.00160 333 -0.3916 1.00251 334 -0.3893 1.00302 335 -0.3796 1.00619 336 -0.3609 1.01839 337 -0.2903 0.73487 338 -0.2706 0.41334 339 -0.2644 0.31339 340 -0.2580 0.22026 341 -0.2120 -0.03511 342 -0.2061 -0.03206 343 -0.1992 -0.02632 344 -0.1944 -0.02182 345 -0.1913 -0.01909 346 -0.1859 -0.01461 347 -0.1594 -0.00242 348 -0.1566 -0.00193 349 -0.0397 -0.00000 350 -0.0027 -0.00000 351 0.0043 -0.00000 352 0.0319 -0.00000 353 0.0356 -0.00000 354 0.0615 -0.00000 355 0.0662 -0.00000 356 0.0753 -0.00000 357 0.2722 -0.00000 358 0.3815 -0.00000 359 0.4033 -0.00000 360 0.4051 -0.00000 361 0.4977 -0.00000 362 0.5361 -0.00000 363 0.5833 -0.00000 364 0.5958 -0.00000 365 0.6489 -0.00000 366 1.2184 0.00000 367 1.3366 0.00000 368 1.3455 0.00000 369 1.4380 0.00000 370 1.5042 0.00000 371 1.6046 0.00000 372 1.6465 0.00000 373 1.7112 0.00000 374 1.7124 0.00000 375 1.8121 0.00000 376 1.8723 0.00000 377 2.0345 0.00000 378 2.0434 0.00000 379 2.2092 0.00000 380 2.2286 0.00000 381 2.6050 0.00000 382 2.6769 0.00000 383 2.7248 0.00000 384 2.7410 0.00000 385 2.9106 0.00000 386 2.9578 0.00000 387 3.0170 0.00000 388 3.2561 0.00000 389 3.2607 0.00000 390 3.3134 0.00000 391 3.3231 0.00000 392 3.6926 0.00000 393 3.7665 0.00000 394 3.8994 0.00000 395 3.9266 0.00000 396 3.9967 0.00000 397 4.0364 0.00000 398 4.0673 0.00000 399 4.1773 0.00000 400 4.2088 0.00000 401 4.9399 0.00000 402 4.9838 0.00000 403 4.9953 0.00000 404 5.0836 0.00000 405 5.1886 0.00000 406 5.2180 0.00000 407 5.3171 0.00000 408 5.3440 0.00000 409 5.3950 0.00000 410 5.4142 0.00000 411 5.4411 0.00000 412 5.5212 0.00000 413 5.6568 0.00000 414 5.6816 0.00000 415 5.7161 0.00000 416 5.8228 0.00000 417 5.8675 0.00000 418 5.8913 0.00000 419 5.9152 0.00000 420 5.9255 0.00000 421 5.9274 0.00000 422 5.9410 0.00000 423 5.9916 0.00000 424 6.0203 0.00000 425 6.0427 0.00000 426 6.1129 0.00000 427 6.2203 0.00000 428 6.2844 0.00000 429 6.4467 0.00000 430 6.4846 0.00000 431 6.5211 0.00000 432 6.5775 0.00000 433 6.6338 0.00000 434 6.6825 0.00000 435 6.7047 0.00000 436 6.7231 0.00000 437 6.7471 0.00000 438 6.7925 0.00000 439 6.8059 0.00000 440 6.8748 0.00000 441 6.8939 0.00000 442 6.9199 0.00000 443 7.0612 0.00000 444 7.0965 0.00000 445 7.1596 0.00000 446 7.1745 0.00000 447 7.2999 0.00000 448 7.8814 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3379 1.00000 2 -21.0796 1.00000 3 -20.8900 1.00000 4 -19.8543 1.00000 5 -12.3127 1.00000 6 -9.6324 1.00000 7 -9.5138 1.00000 8 -8.9478 1.00000 9 -8.7901 1.00000 10 -8.3364 1.00000 11 -8.3342 1.00000 12 -8.2712 1.00000 13 -7.6373 1.00000 14 -7.4462 1.00000 15 -7.4435 1.00000 16 -7.3254 1.00000 17 -7.3034 1.00000 18 -7.1365 1.00000 19 -7.1173 1.00000 20 -7.1139 1.00000 21 -7.1071 1.00000 22 -7.0871 1.00000 23 -6.9302 1.00000 24 -6.9269 1.00000 25 -6.8746 1.00000 26 -6.7855 1.00000 27 -6.7732 1.00000 28 -6.7708 1.00000 29 -6.7328 1.00000 30 -6.7042 1.00000 31 -6.7032 1.00000 32 -6.6075 1.00000 33 -6.6022 1.00000 34 -6.5702 1.00000 35 -6.4921 1.00000 36 -6.4893 1.00000 37 -6.4831 1.00000 38 -6.3821 1.00000 39 -6.3737 1.00000 40 -6.3715 1.00000 41 -6.3459 1.00000 42 -6.3432 1.00000 43 -6.2368 1.00000 44 -6.2342 1.00000 45 -6.2193 1.00000 46 -6.1804 1.00000 47 -6.1479 1.00000 48 -6.1245 1.00000 49 -6.0597 1.00000 50 -6.0557 1.00000 51 -6.0460 1.00000 52 -6.0297 1.00000 53 -6.0231 1.00000 54 -6.0123 1.00000 55 -5.9977 1.00000 56 -5.9881 1.00000 57 -5.9771 1.00000 58 -5.9679 1.00000 59 -5.9672 1.00000 60 -5.9588 1.00000 61 -5.9537 1.00000 62 -5.9503 1.00000 63 -5.9353 1.00000 64 -5.8832 1.00000 65 -5.8699 1.00000 66 -5.8041 1.00000 67 -5.7991 1.00000 68 -5.7422 1.00000 69 -5.7249 1.00000 70 -5.7024 1.00000 71 -5.6366 1.00000 72 -5.6222 1.00000 73 -5.6131 1.00000 74 -5.6102 1.00000 75 -5.5480 1.00000 76 -5.5442 1.00000 77 -5.4977 1.00000 78 -5.4194 1.00000 79 -5.3972 1.00000 80 -5.3083 1.00000 81 -5.2892 1.00000 82 -5.2435 1.00000 83 -5.2388 1.00000 84 -5.1930 1.00000 85 -5.1894 1.00000 86 -5.1645 1.00000 87 -5.0930 1.00000 88 -5.0829 1.00000 89 -5.0710 1.00000 90 -5.0618 1.00000 91 -5.0290 1.00000 92 -5.0234 1.00000 93 -4.9966 1.00000 94 -4.9909 1.00000 95 -4.9634 1.00000 96 -4.9031 1.00000 97 -4.8956 1.00000 98 -4.8424 1.00000 99 -4.8333 1.00000 100 -4.7962 1.00000 101 -4.7885 1.00000 102 -4.7688 1.00000 103 -4.7604 1.00000 104 -4.7577 1.00000 105 -4.7268 1.00000 106 -4.7229 1.00000 107 -4.6447 1.00000 108 -4.6377 1.00000 109 -4.6141 1.00000 110 -4.6064 1.00000 111 -4.5801 1.00000 112 -4.5636 1.00000 113 -4.5245 1.00000 114 -4.5233 1.00000 115 -4.4905 1.00000 116 -4.3975 1.00000 117 -4.3906 1.00000 118 -4.3835 1.00000 119 -4.3645 1.00000 120 -4.3378 1.00000 121 -4.3281 1.00000 122 -4.2705 1.00000 123 -4.2385 1.00000 124 -4.1981 1.00000 125 -4.1815 1.00000 126 -4.1736 1.00000 127 -4.1604 1.00000 128 -4.1426 1.00000 129 -4.1364 1.00000 130 -4.0954 1.00000 131 -4.0764 1.00000 132 -4.0728 1.00000 133 -4.0635 1.00000 134 -4.0567 1.00000 135 -4.0149 1.00000 136 -4.0068 1.00000 137 -4.0011 1.00000 138 -3.9834 1.00000 139 -3.9805 1.00000 140 -3.9618 1.00000 141 -3.9555 1.00000 142 -3.9131 1.00000 143 -3.8950 1.00000 144 -3.8839 1.00000 145 -3.7951 1.00000 146 -3.7804 1.00000 147 -3.7785 1.00000 148 -3.7674 1.00000 149 -3.7645 1.00000 150 -3.7552 1.00000 151 -3.7335 1.00000 152 -3.7070 1.00000 153 -3.6845 1.00000 154 -3.6793 1.00000 155 -3.6645 1.00000 156 -3.6536 1.00000 157 -3.6479 1.00000 158 -3.6137 1.00000 159 -3.6054 1.00000 160 -3.5790 1.00000 161 -3.5771 1.00000 162 -3.5694 1.00000 163 -3.5628 1.00000 164 -3.5562 1.00000 165 -3.5454 1.00000 166 -3.5302 1.00000 167 -3.5191 1.00000 168 -3.5015 1.00000 169 -3.4754 1.00000 170 -3.4540 1.00000 171 -3.4418 1.00000 172 -3.4260 1.00000 173 -3.4194 1.00000 174 -3.4132 1.00000 175 -3.4051 1.00000 176 -3.3955 1.00000 177 -3.3889 1.00000 178 -3.3677 1.00000 179 -3.3607 1.00000 180 -3.3544 1.00000 181 -3.3038 1.00000 182 -3.2917 1.00000 183 -3.2829 1.00000 184 -3.2573 1.00000 185 -3.2481 1.00000 186 -3.2412 1.00000 187 -3.2338 1.00000 188 -3.2059 1.00000 189 -3.2044 1.00000 190 -3.1986 1.00000 191 -3.1886 1.00000 192 -3.1773 1.00000 193 -3.1752 1.00000 194 -3.1713 1.00000 195 -3.1634 1.00000 196 -3.1532 1.00000 197 -3.0991 1.00000 198 -3.0938 1.00000 199 -3.0128 1.00000 200 -3.0005 1.00000 201 -2.9937 1.00000 202 -2.9287 1.00000 203 -2.9109 1.00000 204 -2.9083 1.00000 205 -2.8904 1.00000 206 -2.8859 1.00000 207 -2.8473 1.00000 208 -2.8031 1.00000 209 -2.7871 1.00000 210 -2.7850 1.00000 211 -2.7748 1.00000 212 -2.7603 1.00000 213 -2.7426 1.00000 214 -2.6438 1.00000 215 -2.6227 1.00000 216 -2.6123 1.00000 217 -2.6068 1.00000 218 -2.6004 1.00000 219 -2.5588 1.00000 220 -2.5395 1.00000 221 -2.4771 1.00000 222 -2.4493 1.00000 223 -2.4457 1.00000 224 -2.4422 1.00000 225 -2.4387 1.00000 226 -2.4333 1.00000 227 -2.4257 1.00000 228 -2.4189 1.00000 229 -2.4120 1.00000 230 -2.4083 1.00000 231 -2.3818 1.00000 232 -2.3668 1.00000 233 -2.3592 1.00000 234 -2.3307 1.00000 235 -2.3248 1.00000 236 -2.3142 1.00000 237 -2.2946 1.00000 238 -2.2407 1.00000 239 -2.2359 1.00000 240 -2.2203 1.00000 241 -2.2123 1.00000 242 -2.1769 1.00000 243 -2.1605 1.00000 244 -2.1461 1.00000 245 -2.0719 1.00000 246 -2.0589 1.00000 247 -2.0293 1.00000 248 -2.0213 1.00000 249 -1.9833 1.00000 250 -1.9800 1.00000 251 -1.9725 1.00000 252 -1.9549 1.00000 253 -1.8749 1.00000 254 -1.8712 1.00000 255 -1.8514 1.00000 256 -1.8367 1.00000 257 -1.7731 1.00000 258 -1.7709 1.00000 259 -1.6836 1.00000 260 -1.6787 1.00000 261 -1.6735 1.00000 262 -1.6451 1.00000 263 -1.6400 1.00000 264 -1.6244 1.00000 265 -1.6215 1.00000 266 -1.5789 1.00000 267 -1.5652 1.00000 268 -1.4956 1.00000 269 -1.4787 1.00000 270 -1.4675 1.00000 271 -1.4587 1.00000 272 -1.4561 1.00000 273 -1.4472 1.00000 274 -1.4061 1.00000 275 -1.4020 1.00000 276 -1.3870 1.00000 277 -1.3758 1.00000 278 -1.3749 1.00000 279 -1.3702 1.00000 280 -1.3591 1.00000 281 -1.3384 1.00000 282 -1.3282 1.00000 283 -1.3222 1.00000 284 -1.2970 1.00000 285 -1.2758 1.00000 286 -1.2599 1.00000 287 -1.2442 1.00000 288 -1.2240 1.00000 289 -1.2020 1.00000 290 -1.1696 1.00000 291 -1.1653 1.00000 292 -1.1237 1.00000 293 -1.1108 1.00000 294 -1.1048 1.00000 295 -1.0996 1.00000 296 -1.0937 1.00000 297 -1.0763 1.00000 298 -0.9449 1.00000 299 -0.9408 1.00000 300 -0.9145 1.00000 301 -0.8970 1.00000 302 -0.8858 1.00000 303 -0.8818 1.00000 304 -0.8453 1.00000 305 -0.8350 1.00000 306 -0.8205 1.00000 307 -0.7782 1.00000 308 -0.7673 1.00000 309 -0.7460 1.00000 310 -0.7219 1.00000 311 -0.7039 1.00000 312 -0.7018 1.00000 313 -0.6839 1.00000 314 -0.6518 1.00000 315 -0.6384 1.00000 316 -0.6349 1.00000 317 -0.5923 1.00000 318 -0.5868 1.00000 319 -0.5811 1.00000 320 -0.5738 1.00000 321 -0.5269 1.00000 322 -0.5197 1.00000 323 -0.4862 1.00000 324 -0.4833 1.00000 325 -0.4658 1.00000 326 -0.4624 1.00000 327 -0.4564 1.00000 328 -0.4462 1.00001 329 -0.4369 1.00003 330 -0.4069 1.00065 331 -0.4030 1.00094 332 -0.3933 1.00219 333 -0.3910 1.00264 334 -0.3776 1.00707 335 -0.3725 1.00979 336 -0.3559 1.02293 337 -0.2778 0.53568 338 -0.2632 0.29577 339 -0.2587 0.23030 340 -0.2525 0.14964 341 -0.2075 -0.03302 342 -0.2003 -0.02728 343 -0.1931 -0.02069 344 -0.1908 -0.01861 345 -0.1873 -0.01565 346 -0.1843 -0.01334 347 -0.1590 -0.00235 348 -0.1567 -0.00194 349 -0.0272 -0.00000 350 -0.0074 -0.00000 351 0.0037 -0.00000 352 0.0225 -0.00000 353 0.0242 -0.00000 354 0.0560 -0.00000 355 0.0586 -0.00000 356 0.0745 -0.00000 357 0.2686 -0.00000 358 0.3863 -0.00000 359 0.4031 -0.00000 360 0.4038 -0.00000 361 0.4948 -0.00000 362 0.5301 -0.00000 363 0.5836 -0.00000 364 0.5929 -0.00000 365 0.6465 -0.00000 366 1.2149 0.00000 367 1.3410 0.00000 368 1.3494 0.00000 369 1.4316 0.00000 370 1.4908 0.00000 371 1.6040 0.00000 372 1.6489 0.00000 373 1.7101 0.00000 374 1.7131 0.00000 375 1.8159 0.00000 376 1.8878 0.00000 377 2.0330 0.00000 378 2.0382 0.00000 379 2.2160 0.00000 380 2.2227 0.00000 381 2.5992 0.00000 382 2.6973 0.00000 383 2.7221 0.00000 384 2.7420 0.00000 385 2.8553 0.00000 386 2.9568 0.00000 387 3.0551 0.00000 388 3.2593 0.00000 389 3.2629 0.00000 390 3.2845 0.00000 391 3.3206 0.00000 392 3.7201 0.00000 393 3.7471 0.00000 394 3.8916 0.00000 395 3.9357 0.00000 396 3.9837 0.00000 397 4.0325 0.00000 398 4.0426 0.00000 399 4.1824 0.00000 400 4.2116 0.00000 401 4.9377 0.00000 402 4.9811 0.00000 403 4.9966 0.00000 404 5.1138 0.00000 405 5.1944 0.00000 406 5.2193 0.00000 407 5.3030 0.00000 408 5.3677 0.00000 409 5.3933 0.00000 410 5.4337 0.00000 411 5.4412 0.00000 412 5.5637 0.00000 413 5.6383 0.00000 414 5.6850 0.00000 415 5.7305 0.00000 416 5.7831 0.00000 417 5.8540 0.00000 418 5.8789 0.00000 419 5.9190 0.00000 420 5.9244 0.00000 421 5.9379 0.00000 422 5.9400 0.00000 423 5.9787 0.00000 424 6.0079 0.00000 425 6.0412 0.00000 426 6.1007 0.00000 427 6.1648 0.00000 428 6.2866 0.00000 429 6.4483 0.00000 430 6.5195 0.00000 431 6.5481 0.00000 432 6.6016 0.00000 433 6.6340 0.00000 434 6.6803 0.00000 435 6.7062 0.00000 436 6.7201 0.00000 437 6.7566 0.00000 438 6.7854 0.00000 439 6.7945 0.00000 440 6.8593 0.00000 441 6.8811 0.00000 442 6.9594 0.00000 443 7.0386 0.00000 444 7.0982 0.00000 445 7.1249 0.00000 446 7.2773 0.00000 447 7.3455 0.00000 448 8.3492 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3379 1.00000 2 -21.0797 1.00000 3 -20.8900 1.00000 4 -19.8543 1.00000 5 -12.3128 1.00000 6 -9.5218 1.00000 7 -9.1675 1.00000 8 -9.1600 1.00000 9 -9.1551 1.00000 10 -8.7906 1.00000 11 -7.8385 1.00000 12 -7.8243 1.00000 13 -7.8182 1.00000 14 -7.4649 1.00000 15 -7.4627 1.00000 16 -7.4608 1.00000 17 -7.2779 1.00000 18 -7.0012 1.00000 19 -6.9935 1.00000 20 -6.9901 1.00000 21 -6.9833 1.00000 22 -6.9827 1.00000 23 -6.9813 1.00000 24 -6.7933 1.00000 25 -6.7275 1.00000 26 -6.7031 1.00000 27 -6.6976 1.00000 28 -6.6921 1.00000 29 -6.6909 1.00000 30 -6.6824 1.00000 31 -6.6325 1.00000 32 -6.6289 1.00000 33 -6.6257 1.00000 34 -6.6245 1.00000 35 -6.6205 1.00000 36 -6.6191 1.00000 37 -6.4932 1.00000 38 -6.4851 1.00000 39 -6.4795 1.00000 40 -6.4769 1.00000 41 -6.4742 1.00000 42 -6.4693 1.00000 43 -6.4282 1.00000 44 -6.4260 1.00000 45 -6.4197 1.00000 46 -6.1853 1.00000 47 -6.1831 1.00000 48 -6.1802 1.00000 49 -6.1793 1.00000 50 -6.1762 1.00000 51 -6.1743 1.00000 52 -6.0614 1.00000 53 -6.0538 1.00000 54 -6.0513 1.00000 55 -6.0197 1.00000 56 -6.0032 1.00000 57 -5.9873 1.00000 58 -5.9843 1.00000 59 -5.9808 1.00000 60 -5.9786 1.00000 61 -5.9401 1.00000 62 -5.7566 1.00000 63 -5.7020 1.00000 64 -5.6978 1.00000 65 -5.6846 1.00000 66 -5.6837 1.00000 67 -5.6806 1.00000 68 -5.6781 1.00000 69 -5.6748 1.00000 70 -5.6655 1.00000 71 -5.6527 1.00000 72 -5.6391 1.00000 73 -5.6362 1.00000 74 -5.5715 1.00000 75 -5.5474 1.00000 76 -5.5409 1.00000 77 -5.5352 1.00000 78 -5.5330 1.00000 79 -5.5296 1.00000 80 -5.4652 1.00000 81 -5.4146 1.00000 82 -5.4112 1.00000 83 -5.3682 1.00000 84 -5.1983 1.00000 85 -5.1934 1.00000 86 -5.1857 1.00000 87 -5.0774 1.00000 88 -5.0668 1.00000 89 -5.0632 1.00000 90 -5.0602 1.00000 91 -5.0591 1.00000 92 -5.0512 1.00000 93 -5.0391 1.00000 94 -5.0364 1.00000 95 -5.0303 1.00000 96 -5.0254 1.00000 97 -5.0040 1.00000 98 -4.9178 1.00000 99 -4.9160 1.00000 100 -4.9135 1.00000 101 -4.8077 1.00000 102 -4.7320 1.00000 103 -4.7276 1.00000 104 -4.7161 1.00000 105 -4.7107 1.00000 106 -4.7098 1.00000 107 -4.7009 1.00000 108 -4.6925 1.00000 109 -4.5733 1.00000 110 -4.5686 1.00000 111 -4.5659 1.00000 112 -4.4692 1.00000 113 -4.4529 1.00000 114 -4.4463 1.00000 115 -4.3794 1.00000 116 -4.3521 1.00000 117 -4.3487 1.00000 118 -4.3424 1.00000 119 -4.3378 1.00000 120 -4.3330 1.00000 121 -4.3269 1.00000 122 -4.3253 1.00000 123 -4.3214 1.00000 124 -4.3173 1.00000 125 -4.3160 1.00000 126 -4.3054 1.00000 127 -4.2444 1.00000 128 -4.0523 1.00000 129 -4.0467 1.00000 130 -4.0402 1.00000 131 -4.0340 1.00000 132 -4.0143 1.00000 133 -4.0088 1.00000 134 -4.0058 1.00000 135 -4.0017 1.00000 136 -3.9758 1.00000 137 -3.9557 1.00000 138 -3.9482 1.00000 139 -3.8918 1.00000 140 -3.8824 1.00000 141 -3.8761 1.00000 142 -3.8648 1.00000 143 -3.8580 1.00000 144 -3.8478 1.00000 145 -3.8126 1.00000 146 -3.7786 1.00000 147 -3.7692 1.00000 148 -3.7623 1.00000 149 -3.7575 1.00000 150 -3.7562 1.00000 151 -3.7514 1.00000 152 -3.7435 1.00000 153 -3.7297 1.00000 154 -3.7087 1.00000 155 -3.6975 1.00000 156 -3.6931 1.00000 157 -3.6852 1.00000 158 -3.6762 1.00000 159 -3.6600 1.00000 160 -3.6466 1.00000 161 -3.6168 1.00000 162 -3.6111 1.00000 163 -3.5911 1.00000 164 -3.5611 1.00000 165 -3.5576 1.00000 166 -3.5300 1.00000 167 -3.5093 1.00000 168 -3.4799 1.00000 169 -3.4776 1.00000 170 -3.4747 1.00000 171 -3.4689 1.00000 172 -3.4639 1.00000 173 -3.4566 1.00000 174 -3.4551 1.00000 175 -3.4526 1.00000 176 -3.4356 1.00000 177 -3.4247 1.00000 178 -3.4155 1.00000 179 -3.3931 1.00000 180 -3.3840 1.00000 181 -3.3808 1.00000 182 -3.3723 1.00000 183 -3.3363 1.00000 184 -3.3267 1.00000 185 -3.3189 1.00000 186 -3.3000 1.00000 187 -3.2939 1.00000 188 -3.2740 1.00000 189 -3.2301 1.00000 190 -3.2153 1.00000 191 -3.1677 1.00000 192 -3.1555 1.00000 193 -3.1506 1.00000 194 -3.1469 1.00000 195 -3.1321 1.00000 196 -3.0499 1.00000 197 -3.0415 1.00000 198 -3.0369 1.00000 199 -3.0214 1.00000 200 -3.0139 1.00000 201 -2.9895 1.00000 202 -2.9656 1.00000 203 -2.9591 1.00000 204 -2.9118 1.00000 205 -2.8765 1.00000 206 -2.8523 1.00000 207 -2.8490 1.00000 208 -2.7706 1.00000 209 -2.7570 1.00000 210 -2.7405 1.00000 211 -2.7282 1.00000 212 -2.5870 1.00000 213 -2.4974 1.00000 214 -2.4781 1.00000 215 -2.4745 1.00000 216 -2.4390 1.00000 217 -2.3993 1.00000 218 -2.3925 1.00000 219 -2.3891 1.00000 220 -2.3864 1.00000 221 -2.3824 1.00000 222 -2.3742 1.00000 223 -2.3535 1.00000 224 -2.3523 1.00000 225 -2.3452 1.00000 226 -2.3025 1.00000 227 -2.3002 1.00000 228 -2.2839 1.00000 229 -2.2756 1.00000 230 -2.2504 1.00000 231 -2.2376 1.00000 232 -2.2341 1.00000 233 -2.2331 1.00000 234 -2.2291 1.00000 235 -2.2236 1.00000 236 -2.2115 1.00000 237 -2.2043 1.00000 238 -2.1911 1.00000 239 -2.1220 1.00000 240 -2.1152 1.00000 241 -2.1109 1.00000 242 -2.1059 1.00000 243 -2.0993 1.00000 244 -2.0968 1.00000 245 -2.0788 1.00000 246 -2.0601 1.00000 247 -1.9987 1.00000 248 -1.9753 1.00000 249 -1.9712 1.00000 250 -1.9682 1.00000 251 -1.9614 1.00000 252 -1.9550 1.00000 253 -1.9461 1.00000 254 -1.9401 1.00000 255 -1.9309 1.00000 256 -1.9181 1.00000 257 -1.9111 1.00000 258 -1.8764 1.00000 259 -1.8730 1.00000 260 -1.8678 1.00000 261 -1.8380 1.00000 262 -1.6463 1.00000 263 -1.6332 1.00000 264 -1.5748 1.00000 265 -1.5332 1.00000 266 -1.5219 1.00000 267 -1.5150 1.00000 268 -1.4733 1.00000 269 -1.4688 1.00000 270 -1.4636 1.00000 271 -1.4608 1.00000 272 -1.4598 1.00000 273 -1.4387 1.00000 274 -1.3627 1.00000 275 -1.3593 1.00000 276 -1.3447 1.00000 277 -1.2627 1.00000 278 -1.2572 1.00000 279 -1.2553 1.00000 280 -1.2504 1.00000 281 -1.2490 1.00000 282 -1.2456 1.00000 283 -1.2330 1.00000 284 -1.2210 1.00000 285 -1.1940 1.00000 286 -1.1270 1.00000 287 -1.1190 1.00000 288 -1.1025 1.00000 289 -1.0981 1.00000 290 -1.0937 1.00000 291 -1.0920 1.00000 292 -1.0887 1.00000 293 -1.0826 1.00000 294 -1.0785 1.00000 295 -1.0740 1.00000 296 -1.0695 1.00000 297 -1.0549 1.00000 298 -1.0532 1.00000 299 -1.0467 1.00000 300 -1.0386 1.00000 301 -0.9872 1.00000 302 -0.9818 1.00000 303 -0.9420 1.00000 304 -0.8850 1.00000 305 -0.8020 1.00000 306 -0.7952 1.00000 307 -0.7934 1.00000 308 -0.7865 1.00000 309 -0.7810 1.00000 310 -0.7677 1.00000 311 -0.6845 1.00000 312 -0.6816 1.00000 313 -0.6773 1.00000 314 -0.6107 1.00000 315 -0.6067 1.00000 316 -0.6051 1.00000 317 -0.6028 1.00000 318 -0.5977 1.00000 319 -0.5861 1.00000 320 -0.5737 1.00000 321 -0.5658 1.00000 322 -0.5604 1.00000 323 -0.5153 1.00000 324 -0.5050 1.00000 325 -0.5034 1.00000 326 -0.5013 1.00000 327 -0.4965 1.00000 328 -0.4952 1.00000 329 -0.4588 1.00000 330 -0.4542 1.00000 331 -0.4512 1.00000 332 -0.4469 1.00001 333 -0.4433 1.00001 334 -0.4419 1.00001 335 -0.4374 1.00002 336 -0.4342 1.00004 337 -0.4312 1.00005 338 -0.4251 1.00010 339 -0.4205 1.00017 340 -0.4096 1.00050 341 -0.4009 1.00114 342 -0.3827 1.00496 343 -0.3349 1.03518 344 -0.1659 -0.00402 345 -0.1623 -0.00306 346 -0.1570 -0.00200 347 -0.1528 -0.00140 348 -0.1467 -0.00081 349 -0.1400 -0.00042 350 -0.1102 -0.00001 351 -0.1055 -0.00001 352 -0.1021 -0.00001 353 0.1787 -0.00000 354 0.1809 -0.00000 355 0.1879 -0.00000 356 0.1904 -0.00000 357 0.1934 -0.00000 358 0.1966 -0.00000 359 0.4051 -0.00000 360 0.4115 -0.00000 361 0.4168 -0.00000 362 0.4202 -0.00000 363 0.4234 -0.00000 364 0.4262 -0.00000 365 0.5253 -0.00000 366 0.5403 -0.00000 367 0.5733 -0.00000 368 0.9508 -0.00000 369 0.9681 -0.00000 370 1.0419 -0.00000 371 1.4206 0.00000 372 1.4442 0.00000 373 1.4605 0.00000 374 1.4669 0.00000 375 1.4847 0.00000 376 1.5480 0.00000 377 2.4799 0.00000 378 2.4892 0.00000 379 2.5617 0.00000 380 2.5869 0.00000 381 2.6401 0.00000 382 2.7099 0.00000 383 2.9179 0.00000 384 3.0315 0.00000 385 3.0349 0.00000 386 3.0505 0.00000 387 3.5015 0.00000 388 3.5074 0.00000 389 3.5175 0.00000 390 3.6987 0.00000 391 3.7321 0.00000 392 3.7461 0.00000 393 3.7562 0.00000 394 3.7775 0.00000 395 3.8124 0.00000 396 3.9659 0.00000 397 3.9766 0.00000 398 4.0057 0.00000 399 4.3726 0.00000 400 4.3762 0.00000 401 4.4017 0.00000 402 4.6329 0.00000 403 4.6745 0.00000 404 4.6832 0.00000 405 4.9442 0.00000 406 5.1471 0.00000 407 5.2309 0.00000 408 5.3219 0.00000 409 5.3581 0.00000 410 5.4438 0.00000 411 5.4658 0.00000 412 5.5494 0.00000 413 5.6823 0.00000 414 5.7265 0.00000 415 5.7454 0.00000 416 5.7945 0.00000 417 5.8037 0.00000 418 5.8304 0.00000 419 5.9133 0.00000 420 5.9664 0.00000 421 5.9807 0.00000 422 6.0976 0.00000 423 6.2148 0.00000 424 6.2461 0.00000 425 6.3367 0.00000 426 6.3622 0.00000 427 6.3904 0.00000 428 6.3974 0.00000 429 6.4270 0.00000 430 6.4402 0.00000 431 6.4577 0.00000 432 6.5246 0.00000 433 6.5648 0.00000 434 6.5859 0.00000 435 6.6120 0.00000 436 6.6746 0.00000 437 6.7334 0.00000 438 6.8501 0.00000 439 6.9031 0.00000 440 6.9542 0.00000 441 6.9853 0.00000 442 7.4077 0.00000 443 7.5802 0.00000 444 7.7333 0.00000 445 7.7374 0.00000 446 7.9252 0.00000 447 8.2754 0.00000 448 9.2983 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 -6.714 0.000 0.000 -0.012 -0.000 -6.810 0.000 0.000 0.000 -6.595 -0.001 -0.000 -0.011 0.000 -6.694 -0.001 0.000 -0.001 -6.588 0.000 0.000 0.000 -0.001 -6.688 -0.012 -0.000 0.000 -6.597 0.000 -0.012 -0.000 0.000 -0.000 -0.011 0.000 0.000 -6.714 -0.000 -0.010 0.000 -6.810 0.000 0.000 -0.012 -0.000 -6.890 0.000 0.000 0.000 -6.694 -0.001 -0.000 -0.010 0.000 -6.778 -0.001 0.000 -0.001 -6.688 0.000 0.000 0.000 -0.001 -6.772 -0.012 -0.000 0.000 -6.697 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.810 -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 -6.714 0.000 0.000 -0.012 -0.000 -6.810 0.000 0.000 0.000 -6.595 -0.001 -0.000 -0.011 0.000 -6.694 -0.001 0.000 -0.001 -6.588 0.000 0.000 0.000 -0.001 -6.688 -0.012 -0.000 0.000 -6.597 0.000 -0.012 -0.000 0.000 -0.000 -0.011 0.000 0.000 -6.714 -0.000 -0.010 0.000 -6.810 0.000 0.000 -0.012 -0.000 -6.890 0.000 0.000 0.000 -6.694 -0.001 -0.000 -0.010 0.000 -6.778 -0.001 0.000 -0.001 -6.688 0.000 0.000 0.000 -0.001 -6.772 -0.012 -0.000 0.000 -6.697 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.810 -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 3.143 -0.002 0.004 -0.228 -0.002 -2.110 0.001 -0.003 0.048 0.001 -0.000 0.000 0.000 -0.000 -0.051 0.000 -0.002 4.054 -0.019 -0.001 -0.221 0.001 -2.233 0.009 0.001 0.054 -0.011 0.003 -0.263 -0.001 -0.001 0.015 0.004 -0.019 4.321 0.006 -0.013 -0.003 0.009 -2.744 -0.004 0.009 0.862 -0.143 -0.000 -0.323 -0.000 0.000 -0.228 -0.001 0.006 4.011 0.002 0.056 0.001 -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 3.143 0.001 0.045 0.009 -0.000 -2.114 -0.006 0.001 -0.050 0.001 0.001 0.003 -2.110 0.001 -0.003 0.056 0.001 2.709 -0.001 0.002 0.072 -0.001 -0.000 0.000 -0.000 0.000 0.050 0.000 0.001 -2.233 0.009 0.001 0.045 -0.001 2.246 -0.002 -0.002 0.073 0.008 -0.001 0.249 0.002 0.001 -0.017 -0.003 0.009 -2.744 -0.004 0.009 0.002 -0.002 2.941 0.003 -0.006 -0.750 0.100 0.001 0.377 0.000 0.000 0.048 0.001 -0.004 -2.210 -0.000 0.072 -0.002 0.003 2.237 -0.001 -0.002 0.000 0.000 -0.000 0.251 -0.000 0.001 0.054 0.009 -0.000 -2.114 -0.001 0.073 -0.006 -0.001 2.715 0.005 0.000 0.049 -0.000 -0.001 -0.003 -0.000 -0.011 0.862 0.003 -0.006 -0.000 0.008 -0.750 -0.002 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 -0.000 -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 -0.000 -0.264 0.001 0.050 0.001 0.000 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) -37.71780 E6 (eV) : -19.9444 E8 (eV) : -17.7734 % 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 389402.82764388845.83856************ -355.20370 -208.99397 -28.99284 Hartree399644.05343399226.63268************ -240.62284 -175.70307 13.23564 E(xc) -2991.13580 -2991.46463 -3009.30237 -0.44983 -0.18265 -0.20533 Local ************************807253.74942 574.24319 385.15944 9.52486 n-local 307.64334 300.11536 239.19713 0.75658 2.30538 1.50073 augment 3336.53064 3338.97158 3449.66202 0.83031 -1.31678 -0.56579 Kinetic 9869.73215 9877.42126 10137.47822 20.42360 -0.03274 5.66313 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69367 -39.62188 -26.77838 0.02487 0.01690 -0.01679 ------------------------------------------------------------------------------------- Total -66.00019 -65.27379 -5.59365 0.00220 1.25250 0.14361 in kB -34.19186 -33.81554 -2.89783 0.00114 0.64886 0.07440 external pressure = -23.64 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 ----------------------------------------------------------------------------------------------- -.395E+00 0.285E+00 0.287E+04 0.383E+00 -.250E+00 -.287E+04 0.141E-01 -.379E-01 -.103E+01 -.276E-03 -.227E-03 -.316E-02 0.576E+00 -.215E+00 0.288E+04 -.560E+00 0.215E+00 -.287E+04 -.120E-01 -.156E-02 -.983E+00 -.591E-03 0.185E-03 -.310E-02 0.485E+00 -.496E+00 0.287E+04 -.447E+00 0.507E+00 -.287E+04 -.375E-01 -.140E-01 -.103E+01 -.452E-03 -.450E-05 -.301E-02 0.151E+01 -.122E+01 0.287E+04 -.150E+01 0.124E+01 -.287E+04 -.150E-01 -.134E-01 -.102E+01 -.333E-04 0.862E-04 -.296E-02 0.940E+00 0.147E+01 0.287E+04 -.951E+00 -.144E+01 -.287E+04 0.153E-01 -.288E-01 -.104E+01 0.110E-03 -.499E-03 -.299E-02 0.934E+00 0.160E+01 0.287E+04 -.918E+00 -.156E+01 -.287E+04 -.150E-01 -.387E-01 -.108E+01 0.220E-03 -.146E-03 -.291E-02 -.310E+00 0.214E+01 0.287E+04 0.327E+00 -.211E+01 -.287E+04 -.169E-01 -.400E-01 -.105E+01 -.194E-03 -.200E-03 -.293E-02 0.169E+01 0.596E+00 0.287E+04 -.168E+01 -.598E+00 -.287E+04 -.120E-01 0.529E-02 -.104E+01 -.234E-03 -.305E-04 -.292E-02 -.413E+00 -.179E+01 0.287E+04 0.412E+00 0.180E+01 -.286E+04 0.339E-02 -.805E-02 -.102E+01 0.543E-03 0.183E-03 -.307E-02 -.404E+00 -.141E+01 0.288E+04 0.369E+00 0.142E+01 -.288E+04 0.380E-01 -.129E-01 -.103E+01 0.380E-03 -.258E-03 -.311E-02 -.177E+01 -.726E+00 0.287E+04 0.175E+01 0.720E+00 -.287E+04 0.289E-01 0.551E-02 -.989E+00 0.822E-04 0.259E-03 -.319E-02 0.215E+00 -.177E+01 0.288E+04 -.213E+00 0.179E+01 -.288E+04 0.808E-04 -.231E-01 -.102E+01 0.346E-03 -.535E-04 -.291E-02 -.167E+01 0.109E+01 0.287E+04 0.166E+01 -.110E+01 -.287E+04 0.504E-02 0.264E-02 -.107E+01 0.188E-03 0.283E-03 -.301E-02 -.930E+00 0.101E+01 0.288E+04 0.942E+00 -.984E+00 -.287E+04 -.134E-01 -.202E-01 -.105E+01 -.858E-04 0.161E-03 -.290E-02 -.925E+00 0.680E+00 0.287E+04 0.922E+00 -.686E+00 -.287E+04 0.503E-02 0.603E-02 -.993E+00 -.172E-03 0.411E-03 -.304E-02 0.445E+00 0.359E+00 0.288E+04 -.453E+00 -.341E+00 -.288E+04 0.102E-01 -.159E-01 -.105E+01 0.169E-03 -.144E-03 -.296E-02 0.356E+00 -.193E+01 0.106E+04 -.364E+00 0.195E+01 -.106E+04 0.961E-02 -.230E-01 -.368E+00 0.156E-03 -.145E-03 -.102E-01 -.162E+01 0.462E+00 0.107E+04 0.162E+01 -.434E+00 -.107E+04 -.223E-02 -.300E-01 -.432E+00 -.102E-03 -.511E-03 -.103E-01 -.230E+01 -.233E+01 0.107E+04 0.229E+01 0.237E+01 -.107E+04 -.244E-02 -.434E-01 -.364E+00 -.510E-03 -.113E-03 -.106E-01 0.347E+01 0.537E+00 0.108E+04 -.347E+01 -.498E+00 -.108E+04 0.165E-02 -.383E-01 -.313E+00 0.210E-03 -.398E-03 -.104E-01 -.288E+00 0.138E+01 0.106E+04 0.284E+00 -.139E+01 -.106E+04 0.255E-02 0.918E-02 -.379E+00 -.192E-03 0.387E-03 -.105E-01 0.246E+01 0.372E+01 0.107E+04 -.243E+01 -.373E+01 -.107E+04 -.344E-01 0.978E-02 -.375E+00 -.134E-03 0.177E-03 -.106E-01 0.664E+00 -.126E+01 0.107E+04 -.638E+00 0.127E+01 -.107E+04 -.308E-01 -.177E-01 -.351E+00 -.429E-03 0.191E-03 -.108E-01 0.152E+01 0.227E+01 0.106E+04 -.146E+01 -.228E+01 -.106E+04 -.604E-01 0.769E-02 -.426E+00 -.533E-04 -.197E-03 -.106E-01 -.322E+01 0.443E+00 0.107E+04 0.320E+01 -.392E+00 -.107E+04 0.169E-01 -.468E-01 -.406E+00 -.304E-03 -.135E-03 -.106E-01 -.602E+00 -.532E+01 0.107E+04 0.608E+00 0.533E+01 -.107E+04 -.435E-02 -.160E-01 -.339E+00 -.126E-03 -.474E-04 -.108E-01 0.129E+01 0.698E+00 0.108E+04 -.129E+01 -.701E+00 -.108E+04 -.368E-02 0.104E-01 -.324E+00 0.196E-03 -.365E-04 -.106E-01 0.240E+01 -.502E+01 0.107E+04 -.240E+01 0.502E+01 -.107E+04 0.302E-02 -.347E-02 -.354E+00 0.479E-03 -.614E-04 -.105E-01 -.254E+01 0.351E+01 0.106E+04 0.254E+01 -.351E+01 -.106E+04 -.412E-02 0.645E-02 -.395E+00 0.136E-03 0.956E-05 -.105E-01 -.384E+00 0.489E+00 0.106E+04 0.365E+00 -.510E+00 -.106E+04 0.237E-01 0.193E-01 -.424E+00 0.373E-03 0.321E-03 -.104E-01 -.106E+01 0.495E+01 0.107E+04 0.101E+01 -.495E+01 -.107E+04 0.452E-01 0.189E-02 -.420E+00 0.519E-04 0.411E-03 -.105E-01 0.175E+00 -.243E+01 0.105E+04 -.167E+00 0.233E+01 -.105E+04 -.648E-02 0.986E-01 -.513E+00 0.245E-03 0.144E-03 -.108E-01 0.869E+01 0.167E+02 -.742E+03 -.865E+01 -.167E+02 0.742E+03 -.498E-01 0.498E-02 0.306E+00 0.614E-04 0.191E-03 -.106E-01 0.143E+02 -.491E+01 -.732E+03 -.143E+02 0.490E+01 0.732E+03 0.172E-01 0.722E-02 0.386E+00 0.688E-04 -.186E-03 -.105E-01 0.909E+01 0.934E+01 -.760E+03 -.914E+01 -.934E+01 0.760E+03 0.604E-01 -.599E-02 0.417E+00 -.688E-04 0.105E-03 -.107E-01 0.232E+01 -.349E+01 -.762E+03 -.235E+01 0.346E+01 0.762E+03 0.280E-01 0.361E-01 0.423E+00 0.696E-04 -.275E-03 -.102E-01 0.289E+01 0.134E+02 -.777E+03 -.287E+01 -.134E+02 0.777E+03 -.231E-01 0.519E-02 0.372E+00 0.179E-03 0.241E-03 -.104E-01 -.403E+01 -.583E+01 -.779E+03 0.402E+01 0.582E+01 0.779E+03 0.124E-01 0.125E-01 0.399E+00 0.133E-03 -.692E-04 -.102E-01 0.246E+01 0.578E+01 -.779E+03 -.246E+01 -.579E+01 0.779E+03 -.901E-03 0.124E-01 0.392E+00 -.420E-04 0.288E-03 -.107E-01 0.696E+01 -.584E+01 -.772E+03 -.694E+01 0.590E+01 0.771E+03 -.209E-01 -.723E-01 0.397E+00 0.970E-04 -.150E-04 -.103E-01 -.152E+02 -.714E+01 -.747E+03 0.152E+02 0.711E+01 0.746E+03 -.260E-01 0.307E-01 0.413E+00 -.683E-04 -.338E-03 -.104E-01 -.766E+01 0.137E+02 -.743E+03 0.775E+01 -.137E+02 0.742E+03 -.107E+00 0.111E-01 0.475E+00 0.559E-05 0.176E-04 -.106E-01 -.218E+01 -.756E+01 -.722E+03 0.214E+01 0.757E+01 0.722E+03 0.381E-01 -.103E-01 0.308E+00 -.673E-04 -.232E-03 -.107E-01 -.948E+01 0.535E+01 -.771E+03 0.946E+01 -.541E+01 0.771E+03 0.124E-01 0.737E-01 0.380E+00 -.163E-05 -.267E-04 -.106E-01 -.651E+01 -.152E+02 -.756E+03 0.652E+01 0.153E+02 0.755E+03 -.924E-03 -.928E-01 0.435E+00 -.197E-03 -.104E-03 -.107E-01 -.193E+01 -.160E+01 -.785E+03 0.191E+01 0.160E+01 0.784E+03 0.272E-01 -.876E-02 0.383E+00 -.143E-03 0.238E-03 -.109E-01 0.391E+01 -.190E+02 -.777E+03 -.391E+01 0.188E+02 0.777E+03 -.362E-02 0.135E+00 0.150E+00 -.381E-04 -.591E-04 -.107E-01 -.324E+01 0.601E+01 -.782E+03 0.326E+01 -.601E+01 0.782E+03 -.235E-01 -.871E-02 0.376E+00 0.205E-05 0.216E-03 -.106E-01 0.117E+02 0.580E+02 -.243E+04 -.115E+02 -.584E+02 0.243E+04 -.197E+00 0.416E+00 0.939E+00 0.210E-04 0.509E-04 -.312E-02 0.262E+02 0.570E+02 -.260E+04 -.262E+02 -.571E+02 0.260E+04 -.145E-01 0.151E+00 0.981E+00 0.246E-03 0.220E-03 -.301E-02 0.669E+02 0.559E+02 -.250E+04 -.674E+02 -.567E+02 0.250E+04 0.498E+00 0.853E+00 0.213E+01 0.262E-04 0.201E-03 -.322E-02 -.874E+01 0.655E+02 -.258E+04 0.875E+01 -.655E+02 0.258E+04 -.225E-01 0.471E-01 0.841E+00 -.439E-04 0.117E-03 -.301E-02 0.225E+02 -.803E+02 -.245E+04 -.221E+02 0.812E+02 0.245E+04 -.410E+00 -.861E+00 0.245E+01 -.524E-04 -.267E-03 -.295E-02 0.132E+02 -.247E+02 -.262E+04 -.133E+02 0.248E+02 0.262E+04 0.649E-01 -.102E+00 0.910E+00 -.225E-03 -.722E-04 -.299E-02 0.524E+02 -.252E+02 -.256E+04 -.528E+02 0.255E+02 0.256E+04 0.401E+00 -.228E+00 0.124E+01 -.679E-04 -.123E-03 -.314E-02 0.868E+01 0.679E+01 -.264E+04 -.871E+01 -.675E+01 0.264E+04 0.205E-01 -.341E-01 0.983E+00 0.152E-03 -.937E-04 -.293E-02 0.102E+02 0.150E+02 -.263E+04 -.103E+02 -.151E+02 0.263E+04 0.504E-01 0.112E+00 0.979E+00 0.677E-05 0.349E-03 -.309E-02 -.424E+01 0.122E+02 -.261E+04 0.412E+01 -.122E+02 0.261E+04 0.117E+00 0.167E-01 0.995E+00 -.851E-05 0.234E-03 -.310E-02 -.283E+02 0.181E+02 -.263E+04 0.283E+02 -.182E+02 0.263E+04 0.147E-01 0.287E-01 0.950E+00 -.211E-03 0.257E-03 -.308E-02 -.762E+02 0.230E+02 -.252E+04 0.763E+02 -.231E+02 0.252E+04 -.801E-01 0.914E-01 0.516E+00 -.348E-04 0.377E-04 -.299E-02 -.150E+02 -.261E+02 -.263E+04 0.150E+02 0.261E+02 0.263E+04 -.264E-01 -.391E-01 0.100E+01 0.194E-03 -.195E-03 -.293E-02 -.439E+02 -.780E+02 -.246E+04 0.442E+02 0.779E+02 0.246E+04 -.273E+00 0.657E-01 0.472E+00 -.332E-04 -.321E-03 -.303E-02 -.638E+01 -.544E+02 -.261E+04 0.647E+01 0.546E+02 0.261E+04 -.774E-01 -.176E+00 0.101E+01 -.120E-03 -.202E-03 -.297E-02 -.386E+02 -.285E+02 -.261E+04 0.387E+02 0.285E+02 0.260E+04 -.343E-01 -.478E-01 0.996E+00 0.153E-03 -.190E-03 -.291E-02 -.753E+01 0.249E+02 -.215E+03 0.674E+01 -.248E+02 0.209E+03 0.125E+01 -.101E+01 0.696E+01 -.112E-04 0.931E-05 0.318E-03 -.358E+02 -.690E+01 -.234E+03 0.383E+02 0.594E+01 0.228E+03 -.191E+01 0.419E+00 0.618E+01 -.437E-05 -.213E-04 0.278E-03 -.252E+02 0.392E+02 -.317E+03 0.313E+02 -.432E+02 0.321E+03 -.605E+01 0.410E+01 -.352E+01 0.444E-04 -.262E-04 0.320E-03 0.244E+02 -.898E+02 -.338E+03 -.249E+02 0.977E+02 0.342E+03 0.488E+00 -.765E+01 -.357E+01 0.128E-04 0.612E-05 0.309E-03 -.804E+02 -.207E+03 -.167E+04 0.666E+02 0.232E+03 0.167E+04 0.131E+02 -.233E+02 -.436E+01 0.890E-05 -.110E-03 0.186E-02 0.165E+03 -.855E+01 -.181E+04 -.192E+03 -.982E+01 0.178E+04 0.274E+02 0.184E+02 0.277E+02 0.723E-04 -.119E-03 0.178E-02 -.193E+03 0.249E+03 -.168E+04 0.218E+03 -.278E+03 0.170E+04 -.255E+02 0.284E+02 -.205E+02 -.864E-04 0.616E-04 0.184E-02 0.272E+03 0.459E+02 -.169E+04 -.323E+03 -.485E+02 0.169E+04 0.495E+02 0.152E+01 -.721E+01 0.650E-04 -.589E-04 0.191E-02 -.168E+03 -.572E+02 -.178E+04 0.170E+03 0.646E+02 0.180E+04 -.534E+00 -.625E+01 -.186E+02 -.184E-04 -.647E-04 0.187E-02 ----------------------------------------------------------------------------------------------- -.577E+02 -.148E+02 0.166E+02 -.227E-12 -.526E-12 0.227E-11 0.577E+02 0.148E+02 -.162E+02 0.716E-04 -.326E-03 -.424E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00035 6.36598 0.02104 0.002456 -0.002961 -0.002682 9.61736 8.76684 0.01681 0.003473 -0.001108 0.007252 8.23142 6.36696 0.02355 -0.000548 -0.002908 -0.013353 6.84352 8.76683 0.03051 0.000129 -0.000861 -0.005522 12.38480 3.96452 0.02166 0.004530 -0.001537 -0.003472 11.00226 1.56215 0.03166 0.001201 -0.000006 0.000595 9.61677 3.96474 0.02553 -0.000124 -0.002004 -0.009842 2.68699 1.56430 0.01928 -0.001328 0.003174 -0.004489 15.15898 8.76650 0.03495 0.003659 -0.001374 0.001346 13.77067 6.36786 0.01827 0.003987 -0.002175 -0.001697 12.38566 8.76628 0.02388 0.002910 0.000217 0.007346 5.45805 6.36683 0.01999 0.002231 -0.004189 -0.008133 8.22981 1.56264 0.02797 0.000762 0.002116 -0.001483 6.84613 3.96373 0.02313 -0.001327 0.001724 -0.004244 5.45884 1.56297 0.02517 0.002063 0.000269 -0.004929 4.07192 3.96403 0.01624 0.002657 0.001224 -0.010469 12.38590 7.16073 2.31825 0.002173 -0.003965 -0.004126 11.00129 4.75662 2.32042 -0.002280 -0.002644 -0.010872 9.61675 7.16368 2.31644 -0.005461 -0.001142 -0.004648 13.77105 4.75926 2.30605 0.007341 -0.000176 0.002471 11.00177 9.56014 2.32405 -0.001642 -0.000670 0.001394 4.07368 2.35921 2.31579 -0.007504 -0.002645 -0.019362 8.23311 9.56396 2.31634 -0.005452 -0.001432 -0.004365 12.38922 2.35457 2.32114 0.001754 0.002653 0.000444 8.23053 4.75957 2.31644 -0.005789 0.003938 -0.003164 6.84152 7.15994 2.31929 0.002364 0.000418 0.001720 5.45695 4.75751 2.30835 -0.000675 0.006568 0.002172 15.15913 7.15814 2.32082 0.004726 -0.003351 0.001359 9.61793 2.35371 2.32388 0.001047 0.001539 -0.004028 13.77155 9.55947 2.32836 0.004892 -0.001396 -0.002880 6.84446 2.35765 2.32251 -0.002886 -0.001079 -0.008551 16.54542 9.55178 2.33911 0.001835 -0.005520 0.000726 5.45930 3.14859 4.57085 -0.008310 -0.000982 -0.027111 4.06634 5.54944 4.55461 0.009204 0.003622 0.009423 2.67722 3.14877 4.56735 0.005595 0.002861 -0.003807 12.38114 5.54865 4.56879 0.000430 -0.001126 -0.013149 6.84520 0.75424 4.58741 0.001577 0.002448 -0.012665 10.99990 7.95448 4.58222 0.000299 -0.001938 -0.013893 4.07032 0.75628 4.58146 -0.002484 -0.006277 -0.012839 13.77182 7.96005 4.57893 -0.002617 -0.008039 -0.002792 9.61877 5.55066 4.57059 -0.018733 0.003143 0.006146 8.24006 3.14863 4.57403 -0.012280 0.008132 0.002786 6.84172 5.55253 4.56250 0.000208 -0.003581 0.030785 11.00096 3.14364 4.58339 -0.016148 0.016537 -0.001562 8.22867 7.96718 4.56785 0.002099 -0.034531 0.017946 1.29640 0.75070 4.58824 -0.001488 -0.005839 -0.015071 5.45733 7.94332 4.60215 -0.000868 -0.018857 0.008629 9.61726 0.74861 4.59359 -0.004946 0.000969 -0.010017 6.84857 3.93043 6.84758 0.016210 0.000739 0.022058 5.45299 1.53926 6.88388 0.015315 0.019051 -0.019097 4.04634 3.92762 6.83049 0.027081 -0.024344 -0.021245 8.22872 1.54281 6.89162 -0.005031 0.014205 -0.006563 5.45073 6.33638 6.86792 -0.004962 -0.032269 0.039283 15.15044 8.74984 6.89545 -0.001196 -0.000975 -0.010181 13.74995 6.35346 6.84027 -0.006462 -0.003647 0.000269 12.38163 8.75124 6.88715 -0.004852 0.004753 -0.015115 2.67577 1.54045 6.88341 0.002530 -0.005768 -0.017823 12.37456 3.94549 6.87742 -0.009568 -0.002388 -0.017954 10.99574 1.54484 6.89552 -0.010450 0.007167 -0.025583 9.61869 3.94517 6.88603 -0.046915 0.005941 0.033103 9.61332 8.75244 6.88190 -0.013124 -0.024125 -0.025551 8.24057 6.36016 6.83850 -0.027529 -0.058441 0.070252 6.84433 8.75259 6.88996 0.004960 -0.023328 -0.026340 10.99818 6.35101 6.88042 -0.014338 -0.011115 -0.029501 8.40058 3.47273 9.58357 0.451604 -0.904404 0.793964 8.14283 5.29375 8.82442 0.508372 -0.546149 0.408066 5.51465 4.87210 9.61755 0.092050 0.105124 0.271884 4.73668 6.21946 9.60457 -0.034287 0.218640 0.275467 7.81884 5.40576 9.77814 -0.759850 1.487614 0.885557 4.77307 5.34747 9.18252 -0.125436 0.010204 -0.340194 8.59714 3.31476 10.56606 -0.844706 -0.313838 -0.639361 6.31845 4.47185 11.34791 -0.972513 -0.997895 0.362066 7.74997 4.56236 11.23465 1.790386 1.138012 -1.824783 ----------------------------------------------------------------------------------- total drift: -0.000272 0.000068 -0.003738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4242596325 eV energy without entropy= -454.4235745468 energy(sigma->0) = -454.42403127 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 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 7.201 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 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.837 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 7.836 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 0.365 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 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 0.216 7.216 7.807 50 0.375 0.214 7.204 7.793 51 0.369 0.213 7.211 7.793 52 0.376 0.215 7.202 7.793 53 0.359 0.216 7.201 7.776 54 0.374 0.212 7.207 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.206 7.800 61 0.376 0.215 7.202 7.792 62 0.380 0.223 7.212 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.215 7.203 7.792 65 1.120 0.602 0.335 2.058 66 1.101 0.660 0.321 2.082 67 1.154 0.654 0.350 2.157 68 1.183 0.634 0.357 2.174 69 0.148 0.639 0.000 0.788 70 0.147 0.640 0.000 0.788 71 0.152 0.629 0.000 0.781 72 0.154 0.629 0.000 0.783 73 0.524 0.665 0.102 1.291 -------------------------------------------------- tot 29.36 21.36 462.30 513.02 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): 5923.560 User time (sec): 4717.565 System time (sec): 1205.995 Elapsed time (sec): 5929.547 Maximum memory used (kb): 216056. Average memory used (kb): N/A Minor page faults: 323682 Major page faults: 0 Voluntary context switches: 3110