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 2024.09.30 08:48:22 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 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 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 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 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 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 13 2.77 6 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 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 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 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 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 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 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.80 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 27 2.77 18 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 46 2.77 18 2.77 29 2.77 32 2.78 6 2.80 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 42 2.77 26 2.77 27 2.77 19 2.77 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 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 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 20 2.77 40 2.77 27 2.77 26 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 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 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 49 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.78 40 2.78 64 2.81 58 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 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.77 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 33 2.78 43 2.78 49 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.328 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 62 2.77 38 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.079 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.411 0.235- 57 2.76 35 2.76 58 2.77 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.76 51 2.77 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.162 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.23 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 60 2.79 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 61 2.77 56 2.77 38 2.80 41 2.81 36 2.81 65 0.560 0.382 0.336- 71 1.10 69 1.54 73 1.84 66 2.04 66 0.460 0.574 0.306- 69 1.02 65 2.04 62 2.23 67 0.247 0.510 0.329- 70 0.98 68 1.54 68 0.102 0.643 0.329- 70 0.98 67 1.54 69 0.425 0.518 0.324- 66 1.02 65 1.54 70 0.150 0.546 0.318- 68 0.98 67 0.98 71 0.595 0.339 0.370- 65 1.10 72 0.351 0.457 0.399- 73 0.464 0.484 0.387- 65 1.84 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660883230 0.662983170 0.000650000 0.411115110 0.913008780 0.000556860 0.410998330 0.663102400 0.000562450 0.160842330 0.913069090 0.000838490 0.910914400 0.412893750 0.000702750 0.911199670 0.162723330 0.001043510 0.661078440 0.412875060 0.000692670 0.160994710 0.163104760 0.000716910 0.910948970 0.912995630 0.001033150 0.910683370 0.663135950 0.000542430 0.660872200 0.912957880 0.000797250 0.160909600 0.663037800 0.000490320 0.661068120 0.162745570 0.000889080 0.411145910 0.412816280 0.000639470 0.411112160 0.162776150 0.000846920 0.161009900 0.412864250 0.000503060 0.744478470 0.745826200 0.079728720 0.744744530 0.495540340 0.079676110 0.494481080 0.746148540 0.079605030 0.994570590 0.495804540 0.079438820 0.494612100 0.995815620 0.079947400 0.244775740 0.246005110 0.079782100 0.244580180 0.996319520 0.079615130 0.995013300 0.245720580 0.079949550 0.494602480 0.495806570 0.079507900 0.244447960 0.745858470 0.079582190 0.244532880 0.495730470 0.079329590 0.994621450 0.745657740 0.079685820 0.744879320 0.245470990 0.079876350 0.744494490 0.995773040 0.080042780 0.494620660 0.245750040 0.079854550 0.994926100 0.995263710 0.080291290 0.328383250 0.328493460 0.157328990 0.077860780 0.578494250 0.156732870 0.078002580 0.328469820 0.157480690 0.827944630 0.578213870 0.157193770 0.578118970 0.078868880 0.157819870 0.578042400 0.828804840 0.157586720 0.327917390 0.078982900 0.157657720 0.827762000 0.829253140 0.157490510 0.578506740 0.578504900 0.157123490 0.578900660 0.328362850 0.157268320 0.328201550 0.578625260 0.156798860 0.828642520 0.327945720 0.157549110 0.327506330 0.829960810 0.157032320 0.078007490 0.078703890 0.157773430 0.078342200 0.828234530 0.157867610 0.828307350 0.078515790 0.157935700 0.412439370 0.410352090 0.235461740 0.411742030 0.161035140 0.236892390 0.160611160 0.410564140 0.235486070 0.661762420 0.161398450 0.236987080 0.161290360 0.661417620 0.235535800 0.910978090 0.911850640 0.237120720 0.909367600 0.662437480 0.235472610 0.661032200 0.912065830 0.236937860 0.161306440 0.161050450 0.236889590 0.910756170 0.411511680 0.236631950 0.911291640 0.161505510 0.237085990 0.662335250 0.411258970 0.236317040 0.411337850 0.912037410 0.236689380 0.411830400 0.663613120 0.234967140 0.161594220 0.911967970 0.236805350 0.661337810 0.661780560 0.236615600 0.560411260 0.381963490 0.335576160 0.459610180 0.573797700 0.305717760 0.246667270 0.509866220 0.328992670 0.101774370 0.642918160 0.329002250 0.424946410 0.518313920 0.323924720 0.150477490 0.546411980 0.318477120 0.595275190 0.338807100 0.370194990 0.351416130 0.456840910 0.399365670 0.463968200 0.483536680 0.386575110 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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 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) 0.66088323 0.66298317 0.00065000 0.41111511 0.91300878 0.00055686 0.41099833 0.66310240 0.00056245 0.16084233 0.91306909 0.00083849 0.91091440 0.41289375 0.00070275 0.91119967 0.16272333 0.00104351 0.66107844 0.41287506 0.00069267 0.16099471 0.16310476 0.00071691 0.91094897 0.91299563 0.00103315 0.91068337 0.66313595 0.00054243 0.66087220 0.91295788 0.00079725 0.16090960 0.66303780 0.00049032 0.66106812 0.16274557 0.00088908 0.41114591 0.41281628 0.00063947 0.41111216 0.16277615 0.00084692 0.16100990 0.41286425 0.00050306 0.74447847 0.74582620 0.07972872 0.74474453 0.49554034 0.07967611 0.49448108 0.74614854 0.07960503 0.99457059 0.49580454 0.07943882 0.49461210 0.99581562 0.07994740 0.24477574 0.24600511 0.07978210 0.24458018 0.99631952 0.07961513 0.99501330 0.24572058 0.07994955 0.49460248 0.49580657 0.07950790 0.24444796 0.74585847 0.07958219 0.24453288 0.49573047 0.07932959 0.99462145 0.74565774 0.07968582 0.74487932 0.24547099 0.07987635 0.74449449 0.99577304 0.08004278 0.49462066 0.24575004 0.07985455 0.99492610 0.99526371 0.08029129 0.32838325 0.32849346 0.15732899 0.07786078 0.57849425 0.15673287 0.07800258 0.32846982 0.15748069 0.82794463 0.57821387 0.15719377 0.57811897 0.07886888 0.15781987 0.57804240 0.82880484 0.15758672 0.32791739 0.07898290 0.15765772 0.82776200 0.82925314 0.15749051 0.57850674 0.57850490 0.15712349 0.57890066 0.32836285 0.15726832 0.32820155 0.57862526 0.15679886 0.82864252 0.32794572 0.15754911 0.32750633 0.82996081 0.15703232 0.07800749 0.07870389 0.15777343 0.07834220 0.82823453 0.15786761 0.82830735 0.07851579 0.15793570 0.41243937 0.41035209 0.23546174 0.41174203 0.16103514 0.23689239 0.16061116 0.41056414 0.23548607 0.66176242 0.16139845 0.23698708 0.16129036 0.66141762 0.23553580 0.91097809 0.91185064 0.23712072 0.90936760 0.66243748 0.23547261 0.66103220 0.91206583 0.23693786 0.16130644 0.16105045 0.23688959 0.91075617 0.41151168 0.23663195 0.91129164 0.16150551 0.23708599 0.66233525 0.41125897 0.23631704 0.41133785 0.91203741 0.23668938 0.41183040 0.66361312 0.23496714 0.16159422 0.91196797 0.23680535 0.66133781 0.66178056 0.23661560 0.56041126 0.38196349 0.33557616 0.45961018 0.57379770 0.30571776 0.24666727 0.50986622 0.32899267 0.10177437 0.64291816 0.32900225 0.42494641 0.51831392 0.32392472 0.15047749 0.54641198 0.31847712 0.59527519 0.33880710 0.37019499 0.35141613 0.45684091 0.39936567 0.46396820 0.48353668 0.38657511 position of ions in cartesian coordinates (Angst): 11.00235901 6.36565699 0.01888407 9.61920936 8.76628696 0.01617813 8.23257133 6.36680178 0.01634053 6.84479467 8.76686603 0.02436016 12.38807135 3.96441434 0.02041658 11.00442712 1.56239396 0.03031648 9.61806171 3.96423488 0.02012373 2.68909501 1.56605628 0.02082796 15.16074394 8.76616070 0.03001550 13.77271484 6.36712391 0.01575890 12.38795880 8.76579824 0.02316204 5.45950476 6.36618152 0.01424498 8.23136720 1.56260750 0.02582992 6.84675917 3.96367051 0.01857815 5.46030026 1.56290112 0.02460507 4.07379244 3.96413109 0.01461511 12.38840711 7.16107735 2.31631164 11.00390996 4.75794857 2.31478319 9.61849819 7.16417231 2.31271814 13.77517082 4.76048530 2.30788934 11.00396754 9.56135984 2.32266482 4.07752069 2.36202700 2.31786245 8.23468227 9.56619806 2.31301157 12.39375140 2.35929507 2.32272728 8.23208618 4.76050479 2.30989628 6.84479828 7.16138719 2.31205459 5.45916794 4.75977411 2.30471595 15.16078319 7.15945987 2.31506529 9.61915766 2.35689863 2.32060064 13.77415230 9.56095101 2.32543584 6.84611209 2.35957793 2.31996730 16.54783880 9.55606066 2.33265565 5.46173867 3.15404189 4.57078667 4.07008802 5.55443355 4.55346794 2.68566244 3.15381491 4.57519392 12.38463757 5.55174147 4.56685820 6.84675220 0.75726242 4.58504791 11.00313509 7.95779977 4.57827434 4.07342464 0.75835718 4.58033706 13.77423618 7.96210414 4.57547921 9.62075821 5.55453581 4.56481639 8.23847584 3.15278783 4.56902406 6.84631708 5.55569145 4.55538511 11.00502625 3.14878274 4.57718168 8.23187507 7.96889886 4.56216769 1.30115216 0.75567826 4.58369872 5.45984800 7.95232392 4.58643488 9.61860814 0.75387221 4.58841305 6.84743952 3.94001050 6.84073152 5.45763236 1.54618475 6.88229536 4.05662110 3.94204650 6.84143837 8.23159714 1.54967308 6.88504633 5.45474482 6.35062530 6.84288314 15.15471959 8.75516704 6.88892889 13.75425510 6.36041752 6.84104732 12.38478767 8.75723319 6.88361637 2.68116316 1.54633175 6.88221401 12.37865564 3.95114434 6.87472895 10.99869586 1.55070102 6.88791990 9.62303712 3.94871794 6.86558005 9.61629411 8.75696032 6.87639743 8.24462756 6.37170547 6.82636220 6.84702679 8.75629359 6.87976663 11.00073229 6.35411008 6.87425394 8.33061815 3.66743632 9.74929692 8.27646994 5.50933946 8.88183837 5.56119252 4.89549903 9.55803065 4.69234624 6.17300206 9.55830898 7.58458472 4.97660993 9.41079448 4.69733571 5.24639447 9.25252856 8.47791577 3.25306868 10.75505744 6.42858944 4.38637459 11.60253606 7.82442950 4.64269500 11.23093943 -------------------------------------------------------------------------------------------------------- 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 4614 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225858E+04 (-0.2538419E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14393.523219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004004 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65631824 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404338.26587684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76332979 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00140365 eigenvalues EBANDS = 2477.14521640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.85837248 eV energy without entropy = 4225.85977614 energy(sigma->0) = 4225.85884037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4328737E+04 (-0.3926107E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14393.523219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004004 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65631824 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404338.26587684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76332979 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00091356 eigenvalues EBANDS = -1851.59372129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.87824800 eV energy without entropy = -102.87916156 energy(sigma->0) = -102.87855252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3228354E+03 (-0.3023027E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14393.523219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004004 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65631824 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404338.26587684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76332979 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00698545 eigenvalues EBANDS = -2174.43516725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.71362206 eV energy without entropy = -425.72060751 energy(sigma->0) = -425.71595055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8542036E+01 (-0.8434309E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14393.523219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004004 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65631824 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404338.26587684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76332979 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01065325 eigenvalues EBANDS = -2182.98087074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25565775 eV energy without entropy = -434.26631101 energy(sigma->0) = -434.25920884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2998916E+00 (-0.2990076E+00) number of electron 674.0000009 magnetization 69.7829557 augmentation part 188.6852573 magnetization 54.6507434 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14393.523219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98419E+01 rms(broyden)= 0.98416E+01 rms(prec ) = 0.99107E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65631824 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404338.26587684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76332979 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01074900 eigenvalues EBANDS = -2183.28085805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55554931 eV energy without entropy = -434.56629831 energy(sigma->0) = -434.55913231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9671 total energy-change (2. order) : 0.5689580E+02 (-0.1142789E+02) number of electron 674.0000010 magnetization 66.5641132 augmentation part 198.4770818 magnetization 47.9184278 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.098812 electrons x Angstroem Tr[quadrupol] -14384.385041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction 1.144054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67536E+01 rms(broyden)= 0.67534E+01 rms(prec ) = 0.69628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0523 1.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79608276 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403612.51920837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.92379936 PAW double counting = 51978.00656408 -50269.11830246 entropy T*S EENTRO = 0.00156546 eigenvalues EBANDS = -2771.45911838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65975270 eV energy without entropy = -377.66131816 energy(sigma->0) = -377.66027452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10060 total energy-change (2. order) :-0.1386092E+03 (-0.1729493E+02) number of electron 674.0000009 magnetization 63.6376611 augmentation part 193.6898084 magnetization 52.9170225 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.964074 electrons x Angstroem Tr[quadrupol] -14405.007136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.112853 eV added-field ion interaction -52.040368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92948E+01 rms(broyden)= 0.92945E+01 rms(prec ) = 0.10710E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 1.3751 0.3342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.49909328 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404401.24464973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.90378131 PAW double counting = 56892.86189942 -55228.86141573 entropy T*S EENTRO = -0.00684057 eigenvalues EBANDS = -2009.12972106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -516.26898825 eV energy without entropy = -516.26214768 energy(sigma->0) = -516.26670806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10127 total energy-change (2. order) : 0.7721867E+02 (-0.7756322E+01) number of electron 674.0000010 magnetization 62.2436422 augmentation part 199.7958911 magnetization 49.3833175 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.096338 electrons x Angstroem Tr[quadrupol] -14397.865225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128564 eV added-field ion interaction 61.799524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62858E+01 rms(broyden)= 0.62851E+01 rms(prec ) = 0.79921E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8033 1.6491 0.5085 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.32327446 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403850.06359054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99542384 PAW double counting = 59899.21982162 -58269.19178993 entropy T*S EENTRO = -0.01050569 eigenvalues EBANDS = -2568.03181545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -439.05031684 eV energy without entropy = -439.03981115 energy(sigma->0) = -439.04681494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.1558101E+02 (-0.4155353E+01) number of electron 674.0000009 magnetization 59.9913764 augmentation part 199.7925631 magnetization 46.9414642 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.288355 electrons x Angstroem Tr[quadrupol] -14386.954253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.153195 eV added-field ion interaction -60.632565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71344E+01 rms(broyden)= 0.71340E+01 rms(prec ) = 0.99636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8062 2.0790 0.7239 0.2993 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.86655460 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403682.10588441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.95480710 PAW double counting = 60711.61034639 -59089.64566964 entropy T*S EENTRO = 0.01568055 eigenvalues EBANDS = -2621.03602197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.63132253 eV energy without entropy = -454.64700308 energy(sigma->0) = -454.63654938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) : 0.6171738E+02 (-0.4227730E+01) number of electron 674.0000010 magnetization 57.9640890 augmentation part 201.3737920 magnetization 40.3319229 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.949731 electrons x Angstroem Tr[quadrupol] -14399.359767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026388 eV added-field ion interaction 22.330564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41886E+01 rms(broyden)= 0.41882E+01 rms(prec ) = 0.48793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7515 2.2580 0.7527 0.3833 0.2585 0.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.95649093 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403899.93312175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.75004305 PAW double counting = 61724.68644018 -60111.73905118 entropy T*S EENTRO = 0.00938301 eigenvalues EBANDS = -2416.35299244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.91394336 eV energy without entropy = -392.92332637 energy(sigma->0) = -392.91707103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9617 total energy-change (2. order) : 0.1719024E+02 (-0.7777318E+00) number of electron 674.0000010 magnetization 56.9813613 augmentation part 201.0909192 magnetization 41.3928197 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.093227 electrons x Angstroem Tr[quadrupol] -14399.411750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 1.913851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24672E+01 rms(broyden)= 0.24671E+01 rms(prec ) = 0.27599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 1.9858 0.8001 0.8001 0.2952 0.2952 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56591165 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403955.79684351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.76338663 PAW double counting = 62249.49103119 -60639.39514296 entropy T*S EENTRO = -0.00223803 eigenvalues EBANDS = -2320.05867025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.72370045 eV energy without entropy = -375.72146242 energy(sigma->0) = -375.72295444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.5734288E+00 (-0.5196484E+00) number of electron 674.0000010 magnetization 56.0478693 augmentation part 200.9966547 magnetization 41.0506748 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.010572 electrons x Angstroem Tr[quadrupol] -14397.604373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.059320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20901E+01 rms(broyden)= 0.20901E+01 rms(prec ) = 0.23496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6659 1.8998 0.8682 0.8682 0.3923 0.1067 0.2632 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71163123 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403928.79655341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.52680040 PAW double counting = 61649.84800765 -60031.53080480 entropy T*S EENTRO = -0.00900105 eigenvalues EBANDS = -2353.60921653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.15027167 eV energy without entropy = -375.14127061 energy(sigma->0) = -375.14727131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10109 total energy-change (2. order) : 0.3200842E+00 (-0.1992903E+00) number of electron 674.0000010 magnetization 54.7840913 augmentation part 200.8415415 magnetization 38.6361634 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.107429 electrons x Angstroem Tr[quadrupol] -14397.126665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction -1.564346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12508E+01 rms(broyden)= 0.12508E+01 rms(prec ) = 0.12997E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6623 1.9540 0.9143 0.9143 0.6326 0.2843 0.2843 0.1067 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08763123 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403924.56616914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85916628 PAW double counting = 61547.44026430 -59927.23204116 entropy T*S EENTRO = -0.00538488 eigenvalues EBANDS = -2356.12251899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.83018751 eV energy without entropy = -374.82480263 energy(sigma->0) = -374.82839255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) :-0.2838437E+01 (-0.9685602E-01) number of electron 674.0000010 magnetization 53.0477168 augmentation part 200.8071152 magnetization 36.9269954 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.225249 electrons x Angstroem Tr[quadrupol] -14397.132144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001484 eV added-field ion interaction -3.280007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11092E+01 rms(broyden)= 0.11092E+01 rms(prec ) = 0.11696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 1.9913 1.0150 1.0150 0.6446 0.1068 0.3223 0.3223 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37082314 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403934.17418359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.43749027 PAW double counting = 61635.95351746 -60016.19558695 entropy T*S EENTRO = -0.01555265 eigenvalues EBANDS = -2344.75399669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.66862417 eV energy without entropy = -377.65307152 energy(sigma->0) = -377.66343995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.3856505E+01 (-0.9229120E-01) number of electron 674.0000010 magnetization 50.0720175 augmentation part 200.7133819 magnetization 33.8008401 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.244441 electrons x Angstroem Tr[quadrupol] -14397.458422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001748 eV added-field ion interaction -3.559473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10613E+01 rms(broyden)= 0.10613E+01 rms(prec ) = 0.11649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6964 2.0064 1.2159 1.2159 0.6647 0.6647 0.1067 0.3351 0.2754 0.2754 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09109373 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403954.35936933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.17783150 PAW double counting = 61679.11039273 -60059.05148779 entropy T*S EENTRO = -0.00060588 eigenvalues EBANDS = -2326.20184921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.52512939 eV energy without entropy = -381.52452351 energy(sigma->0) = -381.52492743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11649 total energy-change (2. order) :-0.6351017E+01 (-0.2396991E+00) number of electron 674.0000010 magnetization 47.3005232 augmentation part 200.3642271 magnetization 31.8201935 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.069316 electrons x Angstroem Tr[quadrupol] -14398.339267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction -1.009358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95361E+00 rms(broyden)= 0.95359E+00 rms(prec ) = 0.10021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7251 1.9856 1.3902 1.3902 0.9454 0.6169 0.5325 0.1067 0.2864 0.2864 0.2270 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64281568 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403994.55980897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.62777500 PAW double counting = 61604.25475264 -59982.09578446 entropy T*S EENTRO = -0.00002194 eigenvalues EBANDS = -2293.45473905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.87614626 eV energy without entropy = -387.87612431 energy(sigma->0) = -387.87613894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.4442691E+01 (-0.1235887E+00) number of electron 674.0000010 magnetization 45.6668990 augmentation part 200.1704444 magnetization 30.8319785 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.031581 electrons x Angstroem Tr[quadrupol] -14398.912871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.459873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78611E+00 rms(broyden)= 0.78609E+00 rms(prec ) = 0.84728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7046 1.9833 1.3973 1.3973 1.0528 0.5719 0.5719 0.1067 0.3593 0.2840 0.2840 0.2425 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11215798 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404019.77027015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.90227200 PAW double counting = 61528.21943455 -59904.62231019 entropy T*S EENTRO = -0.00292577 eigenvalues EBANDS = -2272.86606064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.31883736 eV energy without entropy = -392.31591160 energy(sigma->0) = -392.31786211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) :-0.1294235E+01 (-0.3472138E-01) number of electron 674.0000010 magnetization 42.9705186 augmentation part 200.1188721 magnetization 28.4483649 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.014360 electrons x Angstroem Tr[quadrupol] -14399.045483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.209107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63840E+00 rms(broyden)= 0.63839E+00 rms(prec ) = 0.66087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7383 2.0704 2.0704 0.9409 0.9409 0.8203 0.8203 0.5526 0.1067 0.2840 0.2840 0.2760 0.2288 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44320132 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404026.44162300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.16307266 PAW double counting = 61506.45880970 -59882.57676081 entropy T*S EENTRO = -0.00571552 eigenvalues EBANDS = -2266.36292126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.61307207 eV energy without entropy = -393.60735655 energy(sigma->0) = -393.61116690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.3096014E+01 (-0.7590596E-01) number of electron 674.0000010 magnetization 40.3665384 augmentation part 200.1035769 magnetization 26.7933288 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.084509 electrons x Angstroem Tr[quadrupol] -14399.172712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -0.726312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62478E+00 rms(broyden)= 0.62477E+00 rms(prec ) = 0.65663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7425 2.2533 2.2533 0.9216 0.9216 0.8848 0.8848 0.5623 0.1067 0.3558 0.2857 0.2857 0.2558 0.2190 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92579392 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404029.26532388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.15962815 PAW double counting = 61430.17828118 -59805.56192823 entropy T*S EENTRO = -0.01116751 eigenvalues EBANDS = -2264.84323468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.70908620 eV energy without entropy = -396.69791870 energy(sigma->0) = -396.70536370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11656 total energy-change (2. order) :-0.2664412E+01 (-0.7246443E-01) number of electron 674.0000010 magnetization 38.8979366 augmentation part 200.0845810 magnetization 26.4016923 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.134212 electrons x Angstroem Tr[quadrupol] -14399.324368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction -4.757412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57444E+00 rms(broyden)= 0.57443E+00 rms(prec ) = 0.59783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 2.2444 2.2444 0.9448 0.9448 0.9411 0.9411 0.4652 0.4652 0.1067 0.2906 0.2906 0.2556 0.2556 0.2216 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89437609 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404032.87315102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.35330227 PAW double counting = 61369.23232433 -59744.06512177 entropy T*S EENTRO = -0.02099291 eigenvalues EBANDS = -2258.60310051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.37349867 eV energy without entropy = -399.35250576 energy(sigma->0) = -399.36650103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.1309332E+01 (-0.1941496E-01) number of electron 674.0000010 magnetization 35.7048195 augmentation part 200.0818828 magnetization 23.8859392 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.139282 electrons x Angstroem Tr[quadrupol] -14399.525771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000568 eV added-field ion interaction -6.599381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54103E+00 rms(broyden)= 0.54103E+00 rms(prec ) = 0.55123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7788 2.5521 2.1076 1.2405 1.2405 1.0183 1.0183 0.5794 0.5250 0.5250 0.1067 0.2852 0.2852 0.3052 0.2510 0.2038 0.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.05236632 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404034.79443425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.25944505 PAW double counting = 61369.66127910 -59744.66408670 entropy T*S EENTRO = -0.02352108 eigenvalues EBANDS = -2254.88274427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.68283099 eV energy without entropy = -400.65930991 energy(sigma->0) = -400.67499063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12260 total energy-change (2. order) :-0.2747213E+01 (-0.7183623E-01) number of electron 674.0000010 magnetization 30.6194063 augmentation part 200.0459709 magnetization 20.0985258 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.135508 electrons x Angstroem Tr[quadrupol] -14400.008539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000537 eV added-field ion interaction -6.420540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52621E+00 rms(broyden)= 0.52620E+00 rms(prec ) = 0.54111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8627 4.0572 1.9751 1.4308 1.4308 0.9480 0.9480 0.7265 0.6147 0.6147 0.1067 0.3260 0.2859 0.2859 0.2630 0.2348 0.2031 0.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.23123796 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404039.29702039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.01485661 PAW double counting = 61382.72804346 -59758.29415310 entropy T*S EENTRO = -0.01425723 eigenvalues EBANDS = -2250.50761599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.43004384 eV energy without entropy = -403.41578661 energy(sigma->0) = -403.42529143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13542 total energy-change (2. order) :-0.3718051E+01 (-0.1486353E+00) number of electron 674.0000010 magnetization 26.2290617 augmentation part 199.9609580 magnetization 17.7309074 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.161199 electrons x Angstroem Tr[quadrupol] -14400.309868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000760 eV added-field ion interaction -7.637859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56567E+00 rms(broyden)= 0.56565E+00 rms(prec ) = 0.59639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 5.6372 2.0566 1.5208 1.5208 0.9380 0.9380 0.7753 0.6460 0.6460 0.3987 0.1067 0.3176 0.2835 0.2835 0.2490 0.2253 0.2046 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.01369558 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404037.15147749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.05579696 PAW double counting = 61347.34337925 -59723.35281439 entropy T*S EENTRO = -0.02083527 eigenvalues EBANDS = -2251.74470465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.14809514 eV energy without entropy = -407.12725988 energy(sigma->0) = -407.14115006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12962 total energy-change (2. order) :-0.2887118E+01 (-0.9241024E-01) number of electron 674.0000010 magnetization 21.7433921 augmentation part 199.9329959 magnetization 15.1615968 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.186242 electrons x Angstroem Tr[quadrupol] -14400.341045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001015 eV added-field ion interaction -7.713081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62737E+00 rms(broyden)= 0.62736E+00 rms(prec ) = 0.67746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 6.8898 2.0758 1.5948 1.5948 0.9751 0.9751 0.6723 0.6723 0.6989 0.1067 0.3708 0.3708 0.2830 0.2830 0.2505 0.2505 0.2154 0.2047 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.93821892 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404024.04704646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59741715 PAW double counting = 61279.99524817 -59656.13065055 entropy T*S EENTRO = -0.02916322 eigenvalues EBANDS = -2265.06810169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03521283 eV energy without entropy = -410.00604961 energy(sigma->0) = -410.02549176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12249 total energy-change (2. order) :-0.1691365E+01 (-0.6180870E-01) number of electron 674.0000010 magnetization 21.2889411 augmentation part 199.9479003 magnetization 16.8202164 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.200367 electrons x Angstroem Tr[quadrupol] -14400.267153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001174 eV added-field ion interaction -7.700240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62630E+00 rms(broyden)= 0.62629E+00 rms(prec ) = 0.66549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 6.8318 2.0782 1.5845 1.5845 0.9686 0.9686 0.7101 0.6669 0.6669 0.4185 0.1067 0.3474 0.2837 0.2837 0.2509 0.2509 0.2154 0.2043 0.1872 0.0644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.95089995 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404006.46891371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98305331 PAW double counting = 61224.64983169 -59601.08939835 entropy T*S EENTRO = -0.02325926 eigenvalues EBANDS = -2282.43765626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72657778 eV energy without entropy = -411.70331852 energy(sigma->0) = -411.71882469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.3036368E+00 (-0.2294974E-02) number of electron 674.0000010 magnetization 22.1438700 augmentation part 199.9471141 magnetization 17.9192846 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.199061 electrons x Angstroem Tr[quadrupol] -14400.270180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001159 eV added-field ion interaction -7.056113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62619E+00 rms(broyden)= 0.62619E+00 rms(prec ) = 0.66480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 6.7120 2.0561 1.5538 1.5538 0.9547 0.9547 0.6382 0.6684 0.6684 0.6765 0.4151 0.4151 0.1067 0.2881 0.2881 0.2719 0.2719 0.2303 0.2036 0.2117 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59504286 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404004.47114976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67024965 PAW double counting = 61221.26304689 -59597.76275939 entropy T*S EENTRO = -0.02098710 eigenvalues EBANDS = -2285.01252255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03021456 eV energy without entropy = -412.00922746 energy(sigma->0) = -412.02321886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.2251321E+00 (-0.1250674E-02) number of electron 674.0000010 magnetization 23.5564266 augmentation part 199.9536912 magnetization 18.8217074 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.199275 electrons x Angstroem Tr[quadrupol] -14400.330491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001162 eV added-field ion interaction -7.063690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60079E+00 rms(broyden)= 0.60079E+00 rms(prec ) = 0.63599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 6.5501 2.0340 1.5520 1.5398 1.5398 0.9566 0.9566 0.6736 0.6736 0.6692 0.4738 0.4738 0.1067 0.3184 0.3184 0.2834 0.2834 0.2460 0.2460 0.2041 0.2129 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58746315 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404008.49740034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89552412 PAW double counting = 61233.70065091 -59610.16581155 entropy T*S EENTRO = -0.02658559 eigenvalues EBANDS = -2281.00778799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80508245 eV energy without entropy = -411.77849686 energy(sigma->0) = -411.79622059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) : 0.1740574E+00 (-0.2536077E-02) number of electron 674.0000010 magnetization 27.1067574 augmentation part 199.9570061 magnetization 21.5138327 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.200065 electrons x Angstroem Tr[quadrupol] -14400.404859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001171 eV added-field ion interaction -7.091683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57209E+00 rms(broyden)= 0.57209E+00 rms(prec ) = 0.60512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 6.4220 2.8913 2.0140 1.5421 1.5421 0.9784 0.9784 0.6960 0.6656 0.6656 0.6007 0.6007 0.1067 0.3564 0.3203 0.2844 0.2844 0.2477 0.2477 0.2138 0.2043 0.2002 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.55946058 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404012.98579017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10862115 PAW double counting = 61255.16941142 -59631.67628001 entropy T*S EENTRO = -0.03081315 eigenvalues EBANDS = -2276.48449973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.63102507 eV energy without entropy = -411.60021191 energy(sigma->0) = -411.62075402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12697 total energy-change (2. order) : 0.2100150E+00 (-0.8172512E-02) number of electron 674.0000010 magnetization 32.5024057 augmentation part 199.9716363 magnetization 24.8175905 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.206119 electrons x Angstroem Tr[quadrupol] -14400.448589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001243 eV added-field ion interaction -7.306279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50140E+00 rms(broyden)= 0.50139E+00 rms(prec ) = 0.52852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1158 6.6816 6.1512 2.0274 1.5955 1.5955 1.0906 1.0906 0.7150 0.7150 0.6982 0.6442 0.6442 0.5295 0.1067 0.3573 0.2853 0.2853 0.3033 0.2555 0.2408 0.2130 0.2039 0.1786 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.34479269 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404016.68646548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51044442 PAW double counting = 61303.95559382 -59680.82779214 entropy T*S EENTRO = -0.02332347 eigenvalues EBANDS = -2272.40312475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42101005 eV energy without entropy = -411.39768658 energy(sigma->0) = -411.41323556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15198 total energy-change (2. order) : 0.2051359E+00 (-0.3084002E-01) number of electron 674.0000010 magnetization 35.6079786 augmentation part 200.0463212 magnetization 25.8105631 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.224429 electrons x Angstroem Tr[quadrupol] -14400.250014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction -7.955335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62477E+00 rms(broyden)= 0.62476E+00 rms(prec ) = 0.64262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 7.3514 6.5132 2.0007 1.6179 1.6179 1.1033 1.1033 0.7237 0.7237 0.6498 0.6498 0.6659 0.5256 0.1067 0.3662 0.2855 0.2855 0.3032 0.2567 0.2404 0.2132 0.2039 0.1800 0.1703 0.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.69550627 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404004.88926556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20592207 PAW double counting = 61354.47234182 -59732.24415490 entropy T*S EENTRO = -0.00684424 eigenvalues EBANDS = -2283.15824443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21587412 eV energy without entropy = -411.20902988 energy(sigma->0) = -411.21359271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11885 total energy-change (2. order) : 0.4729072E+00 (-0.4697174E-02) number of electron 674.0000010 magnetization 24.3618582 augmentation part 200.0534257 magnetization 14.1623674 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.235612 electrons x Angstroem Tr[quadrupol] -14400.250669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001624 eV added-field ion interaction -8.351730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78142E+00 rms(broyden)= 0.78141E+00 rms(prec ) = 0.79712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 8.4615 2.9112 2.1133 1.6087 1.6087 1.2429 1.1166 1.1166 0.6990 0.6990 0.7376 0.6211 0.6211 0.6388 0.3839 0.1067 0.2852 0.2852 0.3099 0.2797 0.2522 0.2409 0.2127 0.2040 0.1780 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.29896102 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -404005.09763166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91102143 PAW double counting = 61393.43925492 -59771.58486050 entropy T*S EENTRO = 0.00447243 eigenvalues EBANDS = -2282.42304938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.74296690 eV energy without entropy = -410.74743933 energy(sigma->0) = -410.74445771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15606 total energy-change (2. order) :-0.1619098E+01 (-0.4562540E-01) number of electron 674.0000010 magnetization 18.4105890 augmentation part 200.0721493 magnetization 11.1583248 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.206384 electrons x Angstroem Tr[quadrupol] -14399.813811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001246 eV added-field ion interaction -7.315695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46307E+00 rms(broyden)= 0.46305E+00 rms(prec ) = 0.47375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 10.7857 2.3004 2.3004 2.0231 1.6827 1.6827 1.1740 1.1740 0.7203 0.7203 0.7234 0.7234 0.5680 0.5680 0.5302 0.1067 0.3475 0.2852 0.2852 0.3076 0.2777 0.2552 0.2406 0.2128 0.2039 0.1782 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.33537405 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403977.37044658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59106479 PAW double counting = 61244.41649181 -59621.76051972 entropy T*S EENTRO = -0.02106272 eigenvalues EBANDS = -2311.26183181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36206533 eV energy without entropy = -412.34100261 energy(sigma->0) = -412.35504442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14616 total energy-change (2. order) :-0.5977739E-01 (-0.1721662E-01) number of electron 674.0000010 magnetization 11.8261165 augmentation part 200.0527344 magnetization 7.6454819 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.165889 electrons x Angstroem Tr[quadrupol] -14399.305077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000805 eV added-field ion interaction -5.880265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53753E+00 rms(broyden)= 0.53751E+00 rms(prec ) = 0.54355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2223 13.6428 2.4464 2.4464 1.9568 1.7134 1.7134 1.2347 1.2347 0.7374 0.7374 0.7350 0.7350 0.5559 0.5559 0.5453 0.1067 0.4031 0.3370 0.2853 0.2853 0.2935 0.2670 0.2492 0.2420 0.2040 0.2128 0.1782 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.77124505 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403951.46349596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19788310 PAW double counting = 61219.40391298 -59597.01225573 entropy T*S EENTRO = -0.02830721 eigenvalues EBANDS = -2337.99968979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42184272 eV energy without entropy = -412.39353551 energy(sigma->0) = -412.41240699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14521 total energy-change (2. order) :-0.1146101E+01 (-0.1871136E-01) number of electron 674.0000010 magnetization 6.3072238 augmentation part 200.0486444 magnetization 4.6506668 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.109353 electrons x Angstroem Tr[quadrupol] -14398.478472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -7.465176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48256E+00 rms(broyden)= 0.48255E+00 rms(prec ) = 0.48951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 16.4725 2.4266 2.4266 1.9604 1.6926 1.6926 1.2691 1.2691 0.7356 0.7356 0.7254 0.7254 0.5790 0.5790 0.5196 0.5196 0.1067 0.3470 0.2854 0.2854 0.2922 0.2797 0.2456 0.2456 0.2039 0.2128 0.2220 0.1781 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18678879 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403922.29436496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81733121 PAW double counting = 61204.15165474 -59582.16136295 entropy T*S EENTRO = 0.01002277 eigenvalues EBANDS = -2364.98687767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56794323 eV energy without entropy = -413.57796599 energy(sigma->0) = -413.57128415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13091 total energy-change (2. order) :-0.9691466E+00 (-0.9728323E-02) number of electron 674.0000010 magnetization 4.2946782 augmentation part 200.0829482 magnetization 3.3277672 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.084933 electrons x Angstroem Tr[quadrupol] -14398.076342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -4.024228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24735E+00 rms(broyden)= 0.24735E+00 rms(prec ) = 0.25573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 16.8570 2.4227 2.4227 1.9570 1.6849 1.6849 1.2762 1.2762 0.7370 0.7370 0.7232 0.7232 0.5824 0.5824 0.5092 0.5092 0.1067 0.3451 0.2854 0.2854 0.2903 0.2716 0.2406 0.2406 0.2038 0.2136 0.2136 0.1780 0.1706 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62787520 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403900.12102766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71959424 PAW double counting = 61176.41532132 -59554.54455255 entropy T*S EENTRO = 0.01364292 eigenvalues EBANDS = -2390.35680815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53708982 eV energy without entropy = -414.55073275 energy(sigma->0) = -414.54163746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.1042490E+00 (-0.1736062E-02) number of electron 674.0000010 magnetization 4.2536871 augmentation part 200.0961140 magnetization 3.6033782 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.077065 electrons x Angstroem Tr[quadrupol] -14397.927989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction -2.731734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18523E+00 rms(broyden)= 0.18523E+00 rms(prec ) = 0.19003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2516 16.8830 2.4917 2.4917 1.9048 1.6967 1.6967 1.2666 1.2666 0.7314 0.7314 0.7289 0.7289 0.5744 0.5744 0.5327 0.5327 0.5655 0.1067 0.3897 0.3370 0.2853 0.2853 0.2975 0.2636 0.2499 0.2419 0.2128 0.2040 0.1701 0.1780 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.92040713 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403890.52353960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56187971 PAW double counting = 61170.28291812 -59548.44677263 entropy T*S EENTRO = 0.00444522 eigenvalues EBANDS = -2401.14954165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64133885 eV energy without entropy = -414.64578407 energy(sigma->0) = -414.64282059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) :-0.7454792E-01 (-0.7235239E-03) number of electron 674.0000010 magnetization 3.2695422 augmentation part 200.1051112 magnetization 2.6734274 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.072416 electrons x Angstroem Tr[quadrupol] -14397.790676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -1.054497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16393E+00 rms(broyden)= 0.16393E+00 rms(prec ) = 0.16870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 19.3354 2.3091 2.3091 2.0021 2.0021 1.4805 1.4805 1.5319 0.9866 0.9866 0.6414 0.6414 0.6946 0.6946 0.5986 0.5986 0.5711 0.5711 0.1067 0.3538 0.2852 0.2852 0.3061 0.2947 0.2540 0.2410 0.2483 0.2128 0.2040 0.1781 0.1701 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59766423 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403884.50906978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46948131 PAW double counting = 61190.04349393 -59568.32286969 entropy T*S EENTRO = 0.00371656 eigenvalues EBANDS = -2408.70716819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71588678 eV energy without entropy = -414.71960333 energy(sigma->0) = -414.71712563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12274 total energy-change (2. order) :-0.4271314E+00 (-0.2847827E-02) number of electron 674.0000010 magnetization 1.7301459 augmentation part 200.1445291 magnetization 1.4051110 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.044641 electrons x Angstroem Tr[quadrupol] -14396.981989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction -0.650049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12219E+00 rms(broyden)= 0.12218E+00 rms(prec ) = 0.12831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 21.1024 2.1246 2.1246 2.2542 2.2542 1.5820 1.5820 1.4288 1.0429 1.0429 0.6592 0.6592 0.6312 0.6312 0.6455 0.6455 0.6252 0.5855 0.1067 0.3609 0.2852 0.2852 0.3315 0.3054 0.2802 0.2040 0.2128 0.2547 0.2426 0.2426 0.1782 0.1701 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00220778 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403857.22867910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89489688 PAW double counting = 61236.55319033 -59615.32115757 entropy T*S EENTRO = 0.00034696 eigenvalues EBANDS = -2435.75268826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14301813 eV energy without entropy = -415.14336509 energy(sigma->0) = -415.14313378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11813 total energy-change (2. order) :-0.2208246E+00 (-0.2008712E-02) number of electron 674.0000010 magnetization 0.8082256 augmentation part 200.1731457 magnetization 0.7971141 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.004145 electrons x Angstroem Tr[quadrupol] -14396.406416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.184032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11957E+00 rms(broyden)= 0.11957E+00 rms(prec ) = 0.12857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 21.7267 2.3145 2.3145 2.1018 2.1018 1.5981 1.5981 1.4521 1.0889 1.0889 0.7176 0.7176 0.6519 0.6519 0.6069 0.6069 0.6456 0.5456 0.4376 0.1067 0.3531 0.2852 0.2852 0.3088 0.2894 0.2568 0.2465 0.2422 0.2128 0.2040 0.1971 0.1781 0.1701 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46828169 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403837.38238134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56724682 PAW double counting = 61233.77470094 -59612.67675388 entropy T*S EENTRO = -0.00169247 eigenvalues EBANDS = -2455.82210932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36384270 eV energy without entropy = -415.36215024 energy(sigma->0) = -415.36327855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.1733572E+00 (-0.1115836E-02) number of electron 674.0000010 magnetization 0.6119152 augmentation part 200.1847958 magnetization 0.7773431 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.022764 electrons x Angstroem Tr[quadrupol] -14396.086088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.350295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92679E-01 rms(broyden)= 0.92676E-01 rms(prec ) = 0.99136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 21.8460 2.1052 2.1052 2.2614 2.2614 1.6363 1.6363 1.6272 1.1585 1.1585 0.7996 0.7996 0.6435 0.6435 0.5958 0.5958 0.6559 0.5757 0.5757 0.1067 0.3676 0.3397 0.2852 0.2852 0.2957 0.2937 0.2538 0.2411 0.2459 0.2128 0.2040 0.1781 0.1700 0.1712 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00259424 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403824.58843401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33736968 PAW double counting = 61224.85430799 -59603.70894121 entropy T*S EENTRO = -0.00093798 eigenvalues EBANDS = -2470.14202349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53719993 eV energy without entropy = -415.53626196 energy(sigma->0) = -415.53688727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.2313093E+00 (-0.1538761E-02) number of electron 674.0000010 magnetization 0.4635478 augmentation part 200.1737517 magnetization 0.6398713 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.025118 electrons x Angstroem Tr[quadrupol] -14395.637604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.639750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68890E-01 rms(broyden)= 0.68889E-01 rms(prec ) = 0.70580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 22.5745 2.5255 2.5255 2.0815 2.0815 1.9026 1.4711 1.4711 0.9936 0.9936 0.9131 0.9131 0.8903 0.6166 0.6166 0.6364 0.6364 0.6138 0.6138 0.5070 0.1067 0.3605 0.2852 0.2852 0.3274 0.3056 0.2825 0.2545 0.2421 0.2439 0.2128 0.2040 0.1782 0.1701 0.1685 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29204584 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403812.89133422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10754372 PAW double counting = 61215.62413420 -59594.20058527 entropy T*S EENTRO = -0.00149881 eigenvalues EBANDS = -2482.40767951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76850920 eV energy without entropy = -415.76701039 energy(sigma->0) = -415.76800960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11884 total energy-change (2. order) :-0.9016188E-01 (-0.1962069E-02) number of electron 674.0000010 magnetization 0.2714957 augmentation part 200.1623021 magnetization 0.4524944 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.027541 electrons x Angstroem Tr[quadrupol] -14395.070343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.797985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61203E-01 rms(broyden)= 0.61202E-01 rms(prec ) = 0.63310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 22.9684 2.5473 2.5473 2.0920 2.0920 2.1898 1.4074 1.4074 1.3160 1.0540 1.0540 0.7090 0.7090 0.6823 0.6823 0.6548 0.6548 0.6272 0.6272 0.5609 0.1067 0.3740 0.3522 0.2852 0.2852 0.3062 0.3062 0.2813 0.2545 0.2419 0.2444 0.2128 0.2040 0.1782 0.1701 0.1682 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45027750 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403797.24787829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01260565 PAW double counting = 61215.62313279 -59593.95646374 entropy T*S EENTRO = -0.00177769 eigenvalues EBANDS = -2498.44743215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85867108 eV energy without entropy = -415.85689340 energy(sigma->0) = -415.85807852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.6776342E-01 (-0.5340352E-03) number of electron 674.0000010 magnetization 0.4183259 augmentation part 200.1608010 magnetization 0.6043883 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.031132 electrons x Angstroem Tr[quadrupol] -14394.795045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.939499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56976E-01 rms(broyden)= 0.56975E-01 rms(prec ) = 0.60507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 23.0454 2.8280 2.3722 2.3722 2.0978 2.0978 1.6406 1.4647 1.4647 1.0726 1.0726 0.7701 0.7701 0.7341 0.6186 0.6186 0.6110 0.6110 0.6463 0.6463 0.5312 0.1067 0.3624 0.3440 0.2852 0.2852 0.3043 0.2926 0.2716 0.2544 0.2418 0.2443 0.2128 0.2040 0.1782 0.1701 0.1682 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59178552 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403788.46409855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93239593 PAW double counting = 61210.70909075 -59588.94356376 entropy T*S EENTRO = -0.00140885 eigenvalues EBANDS = -2507.45950039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92643450 eV energy without entropy = -415.92502565 energy(sigma->0) = -415.92596489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.4055266E-01 (-0.8445224E-03) number of electron 674.0000010 magnetization 0.6165714 augmentation part 200.1636931 magnetization 0.7357857 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.027933 electrons x Angstroem Tr[quadrupol] -14394.420390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.656891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51119E-01 rms(broyden)= 0.51119E-01 rms(prec ) = 0.54842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 23.0618 3.6154 2.0908 2.0908 2.2025 2.2025 1.8233 1.5158 1.5158 1.1213 1.1213 0.8099 0.8099 0.8061 0.6164 0.6164 0.6163 0.6163 0.6512 0.6512 0.5579 0.1067 0.3677 0.3677 0.2852 0.2852 0.3182 0.3038 0.2874 0.2040 0.2128 0.2575 0.2564 0.2419 0.2442 0.1782 0.1701 0.1682 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30918299 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403777.21264463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86498389 PAW double counting = 61213.35959716 -59591.57479684 entropy T*S EENTRO = -0.00164579 eigenvalues EBANDS = -2518.42052879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96698716 eV energy without entropy = -415.96534137 energy(sigma->0) = -415.96643856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12024 total energy-change (2. order) :-0.3357887E-02 (-0.1031620E-02) number of electron 674.0000010 magnetization 0.3517897 augmentation part 200.1674009 magnetization 0.3902174 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.016186 electrons x Angstroem Tr[quadrupol] -14393.971141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.911795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41519E-01 rms(broyden)= 0.41519E-01 rms(prec ) = 0.43475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 23.2199 4.0716 2.0920 2.0920 2.2834 2.2834 1.9190 1.5083 1.5083 1.1276 1.1276 0.8418 0.8418 0.8340 0.7006 0.7006 0.6306 0.6306 0.6160 0.6160 0.6107 0.4957 0.1067 0.3615 0.3550 0.2852 0.2852 0.3063 0.3063 0.2835 0.2040 0.2128 0.2547 0.2417 0.2448 0.2501 0.1782 0.1701 0.1682 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56410234 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403764.35088955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83077633 PAW double counting = 61218.34021818 -59596.54337474 entropy T*S EENTRO = -0.00195347 eigenvalues EBANDS = -2530.51808899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97034505 eV energy without entropy = -415.96839158 energy(sigma->0) = -415.96969389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.1265081E+00 (-0.5298681E-03) number of electron 674.0000010 magnetization -0.2079701 augmentation part 200.1682727 magnetization -0.1703025 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.001134 electrons x Angstroem Tr[quadrupol] -14393.690987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.060473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27318E-01 rms(broyden)= 0.27317E-01 rms(prec ) = 0.30479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 23.5099 5.2612 2.4056 2.4056 2.0996 2.0996 2.0061 1.4934 1.4934 1.3576 1.0457 1.0457 0.9046 0.7868 0.7868 0.6281 0.6281 0.6192 0.6192 0.6601 0.6601 0.5538 0.4241 0.1067 0.3684 0.3423 0.2852 0.2852 0.3024 0.3024 0.2803 0.2040 0.2128 0.2544 0.2420 0.2445 0.2460 0.1782 0.1701 0.1682 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71278788 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403755.90539858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68681847 PAW double counting = 61213.79813218 -59591.95584594 entropy T*S EENTRO = -0.00151228 eigenvalues EBANDS = -2538.14069977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09685319 eV energy without entropy = -416.09534090 energy(sigma->0) = -416.09634909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11923 total energy-change (2. order) :-0.1008661E+00 (-0.7048871E-03) number of electron 674.0000010 magnetization -0.3455947 augmentation part 200.1671940 magnetization -0.2541080 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.015583 electrons x Angstroem Tr[quadrupol] -14393.441146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.784861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39116E-01 rms(broyden)= 0.39115E-01 rms(prec ) = 0.40609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 23.6363 7.1536 2.0987 2.0987 2.2623 2.2623 2.0308 1.7170 1.4745 1.4745 1.0437 1.0437 1.1126 0.7867 0.7867 0.6256 0.6256 0.6177 0.6177 0.6630 0.6100 0.6100 0.5173 0.1067 0.3827 0.3627 0.2852 0.2852 0.3315 0.3000 0.3000 0.2762 0.2040 0.2128 0.2546 0.2420 0.2449 0.2435 0.1782 0.1701 0.1682 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86744668 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403748.55437511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57565960 PAW double counting = 61208.10987390 -59586.21746699 entropy T*S EENTRO = -0.00106826 eigenvalues EBANDS = -2544.68665394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19771927 eV energy without entropy = -416.19665101 energy(sigma->0) = -416.19736318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11017 total energy-change (2. order) :-0.1045354E+00 (-0.2314659E-03) number of electron 674.0000010 magnetization -0.3334478 augmentation part 200.1652517 magnetization -0.2258107 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.025551 electrons x Angstroem Tr[quadrupol] -14393.292497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.210638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31446E-01 rms(broyden)= 0.31446E-01 rms(prec ) = 0.33154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 23.8132 8.5591 2.3943 2.3943 2.0946 2.0946 2.0956 1.6667 1.4874 1.4874 1.2019 1.0600 1.0600 0.8168 0.8168 0.6298 0.6298 0.7017 0.6135 0.6135 0.6440 0.6440 0.5720 0.4833 0.1067 0.3657 0.3657 0.2852 0.2852 0.3211 0.2992 0.2992 0.2762 0.2040 0.2128 0.2545 0.2449 0.2421 0.2430 0.1782 0.1701 0.1682 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44165751 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403744.72260299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46858258 PAW double counting = 61213.29205064 -59591.41557149 entropy T*S EENTRO = -0.00122101 eigenvalues EBANDS = -2548.07401473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30225463 eV energy without entropy = -416.30103363 energy(sigma->0) = -416.30184763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10684 total energy-change (2. order) :-0.6655336E-01 (-0.7902487E-04) number of electron 674.0000010 magnetization -0.3228584 augmentation part 200.1668916 magnetization -0.2213992 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.032652 electrons x Angstroem Tr[quadrupol] -14393.252965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.449692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22607E-01 rms(broyden)= 0.22607E-01 rms(prec ) = 0.24125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4863 23.9837 9.6754 2.5565 2.5565 2.0934 2.0934 2.1076 1.5032 1.5032 1.5685 1.2505 1.0680 1.0680 0.8240 0.8240 0.6324 0.6324 0.6981 0.6981 0.6146 0.6146 0.6857 0.6327 0.5069 0.1067 0.3709 0.3709 0.2852 0.2852 0.3352 0.3040 0.3040 0.2866 0.2040 0.2128 0.2710 0.2546 0.2420 0.2442 0.2437 0.1782 0.1701 0.1682 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20259124 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403743.55750741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39653654 PAW double counting = 61217.93662684 -59596.11571566 entropy T*S EENTRO = -0.00140982 eigenvalues EBANDS = -2548.93879456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36880799 eV energy without entropy = -416.36739817 energy(sigma->0) = -416.36833805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10761 total energy-change (2. order) :-0.4043640E-01 (-0.4651629E-04) number of electron 674.0000010 magnetization -0.2563377 augmentation part 200.1693490 magnetization -0.1628658 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.040407 electrons x Angstroem Tr[quadrupol] -14393.253848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.673441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16248E-01 rms(broyden)= 0.16247E-01 rms(prec ) = 0.16891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 23.6689 9.6120 2.4423 1.8112 1.8112 1.8858 1.8858 1.6455 1.6455 1.1832 0.8697 0.7617 0.7617 0.7174 0.7174 0.6402 0.6402 0.5826 0.5826 0.4823 0.3773 0.3773 0.3702 0.3502 0.3142 0.3142 0.3053 0.1672 0.1672 0.1808 0.1746 0.1700 0.2059 0.2228 0.2755 0.2654 0.2409 0.2409 0.2443 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97882630 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403743.47547072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35110141 PAW double counting = 61221.17822115 -59599.41947240 entropy T*S EENTRO = -0.00167765 eigenvalues EBANDS = -2548.72963730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40924439 eV energy without entropy = -416.40756673 energy(sigma->0) = -416.40868517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.7135551E-04 (-0.1287317E-04) number of electron 674.0000010 magnetization -0.1492929 augmentation part 200.1678626 magnetization -0.0739678 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.046124 electrons x Angstroem Tr[quadrupol] -14393.292336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -1.772573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13558E-01 rms(broyden)= 0.13558E-01 rms(prec ) = 0.15161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 23.4105 10.7498 2.6071 1.7846 1.7846 1.8624 1.8624 1.6658 1.6658 1.6173 0.8932 0.8932 0.7576 0.7576 0.6526 0.6526 0.7541 0.6346 0.6346 0.5224 0.3948 0.3948 0.3909 0.3584 0.3427 0.3321 0.1585 0.1787 0.1662 0.1688 0.1699 0.3016 0.3016 0.2042 0.2137 0.2754 0.2557 0.2530 0.2393 0.2456 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87967989 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403744.73810388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35727157 PAW double counting = 61220.94387918 -59599.17850041 entropy T*S EENTRO = -0.00179166 eigenvalues EBANDS = -2547.38061528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40931574 eV energy without entropy = -416.40752409 energy(sigma->0) = -416.40871852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10887 total energy-change (2. order) :-0.1078407E-01 (-0.1761638E-04) number of electron 674.0000010 magnetization -0.0861203 augmentation part 200.1658550 magnetization -0.0433212 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.052697 electrons x Angstroem Tr[quadrupol] -14393.330996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -2.025168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88465E-02 rms(broyden)= 0.88462E-02 rms(prec ) = 0.92360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 23.1978 11.3501 2.6333 1.8159 1.8159 2.0672 2.0672 1.7440 1.7440 1.5518 0.9907 0.9907 0.7644 0.7644 0.6404 0.6404 0.6958 0.6483 0.6483 0.5738 0.4499 0.3911 0.3911 0.3674 0.3674 0.1552 0.3234 0.3234 0.1787 0.1663 0.1688 0.1700 0.2999 0.2999 0.2045 0.2141 0.2742 0.2379 0.2535 0.2535 0.2456 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62706568 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403746.52938559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35768792 PAW double counting = 61221.21864286 -59599.46191410 entropy T*S EENTRO = -0.00195469 eigenvalues EBANDS = -2545.33910673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42009981 eV energy without entropy = -416.41814512 energy(sigma->0) = -416.41944825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9757 total energy-change (2. order) :-0.2572217E-02 (-0.7407926E-05) number of electron 674.0000010 magnetization -0.0394331 augmentation part 200.1658231 magnetization -0.0134583 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.057472 electrons x Angstroem Tr[quadrupol] -14393.363449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -2.037203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56932E-02 rms(broyden)= 0.56929E-02 rms(prec ) = 0.60326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 23.0371 11.7377 1.8865 1.8865 2.4369 2.2146 2.2146 1.7666 1.7666 1.5504 1.1135 1.1135 0.7642 0.7642 0.6379 0.6379 0.6778 0.6778 0.6481 0.6481 0.4973 0.4221 0.3865 0.3865 0.3690 0.3690 0.1560 0.1787 0.1662 0.1688 0.1700 0.3185 0.3185 0.3056 0.2045 0.2897 0.2141 0.2742 0.2381 0.2526 0.2526 0.2458 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61501545 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403747.49791988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36012003 PAW double counting = 61220.76101112 -59599.01082392 entropy T*S EENTRO = -0.00202355 eigenvalues EBANDS = -2544.35691611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42267203 eV energy without entropy = -416.42064848 energy(sigma->0) = -416.42199751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8347 total energy-change (2. order) :-0.1449349E-02 (-0.4745863E-05) number of electron 674.0000010 magnetization -0.0129942 augmentation part 200.1665910 magnetization 0.0013560 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.061517 electrons x Angstroem Tr[quadrupol] -14393.391230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -1.997036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34387E-02 rms(broyden)= 0.34385E-02 rms(prec ) = 0.38947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 22.9407 11.9908 2.5895 2.5895 1.9151 1.9151 1.9487 1.9487 1.5588 1.5588 1.1722 1.1722 0.7642 0.7642 0.6475 0.6475 0.6975 0.6975 0.6887 0.6887 0.5893 0.4777 0.3939 0.3939 0.3772 0.3682 0.3410 0.1591 0.1786 0.1660 0.1689 0.1698 0.3254 0.3049 0.3049 0.2045 0.2141 0.2815 0.2725 0.2377 0.2529 0.2529 0.2456 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65516822 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403748.22042274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36122272 PAW double counting = 61219.98682404 -59598.24480305 entropy T*S EENTRO = -0.00204205 eigenvalues EBANDS = -2543.66893336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42412138 eV energy without entropy = -416.42207933 energy(sigma->0) = -416.42344069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7574 total energy-change (2. order) :-0.9344748E-03 (-0.2679880E-05) number of electron 674.0000010 magnetization 0.0074908 augmentation part 200.1668518 magnetization 0.0149038 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.064352 electrons x Angstroem Tr[quadrupol] -14393.415461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -1.897083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22852E-02 rms(broyden)= 0.22849E-02 rms(prec ) = 0.27094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 18.4660 12.0981 2.6414 1.6058 1.6058 2.1576 1.8613 1.8613 1.6389 0.9204 0.9204 0.9446 0.9446 0.6998 0.6998 0.6402 0.6402 0.5265 0.5038 0.4301 0.4301 0.4293 0.3795 0.1528 0.1661 0.1686 0.1700 0.1777 0.3539 0.3360 0.2162 0.3050 0.3050 0.2839 0.2785 0.2727 0.2368 0.2495 0.2426 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75511067 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403748.79357060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36219688 PAW double counting = 61219.41612933 -59597.67772172 entropy T*S EENTRO = -0.00205183 eigenvalues EBANDS = -2543.19401343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42505585 eV energy without entropy = -416.42300402 energy(sigma->0) = -416.42437191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6635 total energy-change (2. order) :-0.2107438E-03 (-0.1179495E-05) number of electron 674.0000010 magnetization 0.0098844 augmentation part 200.1662122 magnetization 0.0119668 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.065871 electrons x Angstroem Tr[quadrupol] -14393.436765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -1.745335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16131E-02 rms(broyden)= 0.16127E-02 rms(prec ) = 0.19092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 18.4993 12.2498 2.8288 2.3456 2.3456 1.6038 1.6038 1.6262 1.6262 1.0828 1.0828 0.8727 0.8727 0.7070 0.7070 0.6488 0.6488 0.6257 0.5329 0.4540 0.4264 0.4264 0.1362 0.3780 0.3780 0.1777 0.1666 0.1682 0.1699 0.3479 0.2161 0.3059 0.3059 0.2960 0.2848 0.2746 0.2706 0.2371 0.2425 0.2480 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90685274 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403749.29345493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36497588 PAW double counting = 61219.05718813 -59597.31417757 entropy T*S EENTRO = -0.00204257 eigenvalues EBANDS = -2542.85347311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42526659 eV energy without entropy = -416.42322402 energy(sigma->0) = -416.42458574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6787 total energy-change (2. order) :-0.6610629E-03 (-0.9924262E-06) number of electron 674.0000010 magnetization 0.0016489 augmentation part 200.1660085 magnetization 0.0019584 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.067681 electrons x Angstroem Tr[quadrupol] -14393.459913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -1.591358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12508E-02 rms(broyden)= 0.12503E-02 rms(prec ) = 0.14905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 18.3897 12.2640 3.1250 2.4110 2.4110 1.6296 1.6296 1.6379 1.6379 1.1579 1.1579 0.8563 0.8563 0.7118 0.7118 0.7134 0.7134 0.5948 0.5948 0.5262 0.4519 0.4230 0.4230 0.1407 0.3787 0.1663 0.1685 0.1699 0.1779 0.3504 0.2147 0.3270 0.3059 0.3059 0.2853 0.2804 0.2746 0.2648 0.2345 0.2504 0.2459 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.06082253 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403749.87077592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36656160 PAW double counting = 61218.61972888 -59596.87688154 entropy T*S EENTRO = -0.00204374 eigenvalues EBANDS = -2542.43220432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42592766 eV energy without entropy = -416.42388392 energy(sigma->0) = -416.42524641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6552 total energy-change (2. order) :-0.5209793E-03 (-0.6531575E-06) number of electron 674.0000010 magnetization -0.0112185 augmentation part 200.1658859 magnetization -0.0097089 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.068746 electrons x Angstroem Tr[quadrupol] -14393.489370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -1.206167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95774E-03 rms(broyden)= 0.95711E-03 rms(prec ) = 0.11084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 18.0991 12.2454 3.5170 2.4960 2.3558 1.6502 1.6502 1.7078 1.7078 1.3553 0.9723 0.9723 0.8896 0.8896 0.7031 0.7031 0.7436 0.6238 0.6238 0.5300 0.4537 0.4196 0.4196 0.1418 0.3774 0.3518 0.3518 0.1661 0.1686 0.1699 0.1779 0.2147 0.3200 0.3080 0.3028 0.2860 0.2776 0.2745 0.2334 0.2513 0.2513 0.2456 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44600964 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403750.28004652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36760607 PAW double counting = 61218.38251944 -59596.64044407 entropy T*S EENTRO = -0.00204030 eigenvalues EBANDS = -2542.40891774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42644864 eV energy without entropy = -416.42440834 energy(sigma->0) = -416.42576854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6566 total energy-change (2. order) :-0.5174114E-03 (-0.6234434E-06) number of electron 674.0000010 magnetization -0.0088571 augmentation part 200.1658982 magnetization -0.0048903 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.071416 electrons x Angstroem Tr[quadrupol] -14393.364575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction -3.809935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18239E-02 rms(broyden)= 0.18235E-02 rms(prec ) = 0.25093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 18.3431 12.2335 3.6812 2.3733 2.3733 1.6503 1.6503 1.7833 1.7833 1.4891 0.9419 0.9419 0.8833 0.8505 0.8505 0.7151 0.7151 0.6182 0.6182 0.5668 0.0864 0.4967 0.4381 0.4381 0.4220 0.3756 0.1664 0.1685 0.1700 0.1779 0.3514 0.2142 0.3218 0.3218 0.3088 0.2986 0.2860 0.2773 0.2730 0.2331 0.2520 0.2425 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84223078 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403750.62374771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36831577 PAW double counting = 61218.25428565 -59596.51330999 entropy T*S EENTRO = -0.00203358 eigenvalues EBANDS = -2539.46157180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42696605 eV energy without entropy = -416.42493246 energy(sigma->0) = -416.42628819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4284 total energy-change (2. order) :-0.1918582E-03 (-0.1653430E-06) number of electron 674.0000010 magnetization -0.0018029 augmentation part 200.1658421 magnetization 0.0013423 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.072813 electrons x Angstroem Tr[quadrupol] -14393.310993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -4.970713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17061E-02 rms(broyden)= 0.17057E-02 rms(prec ) = 0.24299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 11.1988 11.1988 3.5549 1.8391 1.8391 2.3168 2.1486 1.8224 1.8224 1.1063 0.7986 0.7986 0.8744 0.7744 0.7744 0.6589 0.6589 0.6742 0.5635 0.5241 0.1118 0.4679 0.3893 0.1767 0.1662 0.1683 0.1697 0.3411 0.3331 0.3331 0.3096 0.2314 0.2977 0.2792 0.2792 0.2700 0.2649 0.2472 0.2443 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.68144620 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403750.74603928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36865300 PAW double counting = 61218.27640181 -59596.53575416 entropy T*S EENTRO = -0.00203421 eigenvalues EBANDS = -2538.17869611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42715791 eV energy without entropy = -416.42512369 energy(sigma->0) = -416.42647983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3626 total energy-change (2. order) : 0.4012043E-05 (-0.5824908E-07) number of electron 674.0000010 magnetization -0.0018029 augmentation part 200.1658421 magnetization 0.0013423 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.073481 electrons x Angstroem Tr[quadrupol] -14393.292593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -5.454795 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19736166 Ewald energy TEWEN = 353845.75823153 -Hartree energ DENC = -403750.87847794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36917566 PAW double counting = 61218.23041632 -59596.48999799 entropy T*S EENTRO = -0.00203680 eigenvalues EBANDS = -2537.56245966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42715389 eV energy without entropy = -416.42511710 energy(sigma->0) = -416.42647496 -------------------------------------------------------------------------------------------------------- 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 -73.8645 2 -73.8561 3 -73.8570 4 -73.8656 5 -73.8664 6 -73.8673 7 -73.8616 8 -73.8692 9 -73.8731 10 -73.8547 11 -73.8662 12 -73.8536 13 -73.8692 14 -73.8633 15 -73.8688 16 -73.8592 17 -74.3780 18 -74.3905 19 -74.3760 20 -74.3790 21 -74.3757 22 -74.3880 23 -74.3738 24 -74.3951 25 -74.3813 26 -74.3780 27 -74.3810 28 -74.3775 29 -74.3886 30 -74.3856 31 -74.3849 32 -74.3907 33 -74.4048 34 -74.3805 35 -74.4051 36 -74.3849 37 -74.3769 38 -74.3701 39 -74.3790 40 -74.3801 41 -74.3844 42 -74.3801 43 -74.3831 44 -74.3801 45 -74.3684 46 -74.3798 47 -74.4039 48 -74.3709 49 -73.8806 50 -73.8482 51 -73.8957 52 -73.8637 53 -73.9194 54 -73.8380 55 -73.8744 56 -73.8659 57 -73.8610 58 -73.8618 59 -73.8636 60 -73.8704 61 -73.8765 62 -73.9056 63 -73.8544 64 -73.8726 65 -39.5620 66 -39.8840 67 -39.6547 68 -40.0560 69 -76.8476 70 -76.2725 71 -76.6766 72 -76.2054 73 -95.2015 E-fermi : -0.2133 XC(G=0): -5.1165 alpha+bet : -5.3919 Fermi energy: -0.2132848111 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4277 1.00000 2 -20.9339 1.00000 3 -20.8094 1.00000 4 -20.1633 1.00000 5 -11.7929 1.00000 6 -9.8162 1.00000 7 -9.5312 1.00000 8 -8.5786 1.00000 9 -8.4496 1.00000 10 -7.9785 1.00000 11 -7.9754 1.00000 12 -7.9734 1.00000 13 -7.9726 1.00000 14 -7.9695 1.00000 15 -7.9659 1.00000 16 -7.3467 1.00000 17 -7.2908 1.00000 18 -7.1156 1.00000 19 -7.0456 1.00000 20 -7.0430 1.00000 21 -7.0384 1.00000 22 -6.9028 1.00000 23 -6.9022 1.00000 24 -6.9002 1.00000 25 -6.8977 1.00000 26 -6.8941 1.00000 27 -6.8857 1.00000 28 -6.8827 1.00000 29 -6.8794 1.00000 30 -6.8767 1.00000 31 -6.7980 1.00000 32 -6.4480 1.00000 33 -6.4395 1.00000 34 -6.4388 1.00000 35 -6.4362 1.00000 36 -6.1534 1.00000 37 -6.1399 1.00000 38 -6.1393 1.00000 39 -6.1367 1.00000 40 -6.1342 1.00000 41 -6.1314 1.00000 42 -6.1293 1.00000 43 -6.1271 1.00000 44 -6.1268 1.00000 45 -6.1246 1.00000 46 -6.1230 1.00000 47 -6.1203 1.00000 48 -6.1189 1.00000 49 -6.1165 1.00000 50 -6.1132 1.00000 51 -6.0340 1.00000 52 -6.0307 1.00000 53 -6.0284 1.00000 54 -5.9750 1.00000 55 -5.9715 1.00000 56 -5.9700 1.00000 57 -5.9677 1.00000 58 -5.9659 1.00000 59 -5.9634 1.00000 60 -5.8038 1.00000 61 -5.7786 1.00000 62 -5.7745 1.00000 63 -5.7714 1.00000 64 -5.7677 1.00000 65 -5.7649 1.00000 66 -5.6544 1.00000 67 -5.6521 1.00000 68 -5.6476 1.00000 69 -5.6458 1.00000 70 -5.6440 1.00000 71 -5.6422 1.00000 72 -5.3658 1.00000 73 -5.3093 1.00000 74 -5.3012 1.00000 75 -5.2990 1.00000 76 -5.2967 1.00000 77 -5.2941 1.00000 78 -5.2831 1.00000 79 -5.2238 1.00000 80 -5.2067 1.00000 81 -5.2037 1.00000 82 -5.1659 1.00000 83 -5.1491 1.00000 84 -5.1386 1.00000 85 -5.1344 1.00000 86 -5.1319 1.00000 87 -5.1159 1.00000 88 -5.1019 1.00000 89 -5.0991 1.00000 90 -5.0939 1.00000 91 -5.0935 1.00000 92 -5.0922 1.00000 93 -5.0851 1.00000 94 -5.0670 1.00000 95 -4.6997 1.00000 96 -4.6948 1.00000 97 -4.6892 1.00000 98 -4.6834 1.00000 99 -4.6814 1.00000 100 -4.6772 1.00000 101 -4.6388 1.00000 102 -4.6341 1.00000 103 -4.6296 1.00000 104 -4.6281 1.00000 105 -4.6265 1.00000 106 -4.6241 1.00000 107 -4.6235 1.00000 108 -4.6221 1.00000 109 -4.6203 1.00000 110 -4.6188 1.00000 111 -4.6138 1.00000 112 -4.5996 1.00000 113 -4.5025 1.00000 114 -4.4958 1.00000 115 -4.4912 1.00000 116 -4.4908 1.00000 117 -4.4879 1.00000 118 -4.4865 1.00000 119 -4.2385 1.00000 120 -4.2339 1.00000 121 -4.2090 1.00000 122 -4.2062 1.00000 123 -4.2001 1.00000 124 -4.1928 1.00000 125 -4.1905 1.00000 126 -4.1866 1.00000 127 -4.1838 1.00000 128 -4.1180 1.00000 129 -4.1164 1.00000 130 -4.1133 1.00000 131 -4.0746 1.00000 132 -4.0575 1.00000 133 -4.0521 1.00000 134 -4.0448 1.00000 135 -4.0413 1.00000 136 -4.0351 1.00000 137 -4.0338 1.00000 138 -3.9972 1.00000 139 -3.9030 1.00000 140 -3.8980 1.00000 141 -3.8967 1.00000 142 -3.8936 1.00000 143 -3.8881 1.00000 144 -3.8853 1.00000 145 -3.8788 1.00000 146 -3.8786 1.00000 147 -3.8562 1.00000 148 -3.7676 1.00000 149 -3.7658 1.00000 150 -3.6764 1.00000 151 -3.6690 1.00000 152 -3.6647 1.00000 153 -3.6615 1.00000 154 -3.6577 1.00000 155 -3.6540 1.00000 156 -3.5984 1.00000 157 -3.5745 1.00000 158 -3.5682 1.00000 159 -3.5652 1.00000 160 -3.4194 1.00000 161 -3.4123 1.00000 162 -3.4079 1.00000 163 -3.4064 1.00000 164 -3.4026 1.00000 165 -3.4015 1.00000 166 -3.3545 1.00000 167 -3.3064 1.00000 168 -3.3057 1.00000 169 -3.2996 1.00000 170 -3.2952 1.00000 171 -3.2898 1.00000 172 -3.2853 1.00000 173 -3.2650 1.00000 174 -3.2582 1.00000 175 -3.2382 1.00000 176 -3.2334 1.00000 177 -3.2227 1.00000 178 -3.2187 1.00000 179 -3.2154 1.00000 180 -3.2124 1.00000 181 -3.2116 1.00000 182 -3.2084 1.00000 183 -3.2063 1.00000 184 -3.2045 1.00000 185 -3.2023 1.00000 186 -3.2008 1.00000 187 -3.1977 1.00000 188 -3.1940 1.00000 189 -3.1928 1.00000 190 -3.1880 1.00000 191 -3.1850 1.00000 192 -3.1831 1.00000 193 -3.1735 1.00000 194 -3.1243 1.00000 195 -3.0818 1.00000 196 -3.0766 1.00000 197 -3.0705 1.00000 198 -3.0678 1.00000 199 -3.0639 1.00000 200 -3.0428 1.00000 201 -3.0311 1.00000 202 -3.0161 1.00000 203 -3.0107 1.00000 204 -3.0003 1.00000 205 -2.9972 1.00000 206 -2.9799 1.00000 207 -2.9498 1.00000 208 -2.9338 1.00000 209 -2.9163 1.00000 210 -2.9128 1.00000 211 -2.9055 1.00000 212 -2.8881 1.00000 213 -2.8841 1.00000 214 -2.8772 1.00000 215 -2.8764 1.00000 216 -2.8177 1.00000 217 -2.6288 1.00000 218 -2.5121 1.00000 219 -2.5091 1.00000 220 -2.5082 1.00000 221 -2.5015 1.00000 222 -2.4980 1.00000 223 -2.4976 1.00000 224 -2.4947 1.00000 225 -2.4457 1.00000 226 -2.4418 1.00000 227 -2.4381 1.00000 228 -2.4369 1.00000 229 -2.4333 1.00000 230 -2.4271 1.00000 231 -2.3857 1.00000 232 -2.3799 1.00000 233 -2.3749 1.00000 234 -2.3220 1.00000 235 -2.3062 1.00000 236 -2.2885 1.00000 237 -2.2383 1.00000 238 -2.2333 1.00000 239 -2.2325 1.00000 240 -2.2283 1.00000 241 -2.2270 1.00000 242 -2.2230 1.00000 243 -2.1527 1.00000 244 -2.1439 1.00000 245 -2.1411 1.00000 246 -2.1338 1.00000 247 -2.1052 1.00000 248 -2.0284 1.00000 249 -1.8626 1.00000 250 -1.8530 1.00000 251 -1.8455 1.00000 252 -1.8420 1.00000 253 -1.8408 1.00000 254 -1.8366 1.00000 255 -1.8007 1.00000 256 -1.7847 1.00000 257 -1.7665 1.00000 258 -1.7629 1.00000 259 -1.7591 1.00000 260 -1.7561 1.00000 261 -1.7552 1.00000 262 -1.7505 1.00000 263 -1.7283 1.00000 264 -1.7265 1.00000 265 -1.7234 1.00000 266 -1.7203 1.00000 267 -1.7182 1.00000 268 -1.7136 1.00000 269 -1.5576 1.00000 270 -1.5520 1.00000 271 -1.5474 1.00000 272 -1.5414 1.00000 273 -1.5393 1.00000 274 -1.5383 1.00000 275 -1.5019 1.00000 276 -1.4837 1.00000 277 -1.4808 1.00000 278 -1.4752 1.00000 279 -1.4658 1.00000 280 -1.4394 1.00000 281 -1.4349 1.00000 282 -1.4268 1.00000 283 -1.4259 1.00000 284 -1.4210 1.00000 285 -1.4049 1.00000 286 -1.3935 1.00000 287 -1.3905 1.00000 288 -1.2973 1.00000 289 -1.2774 1.00000 290 -1.2718 1.00000 291 -1.2698 1.00000 292 -1.2643 1.00000 293 -1.2587 1.00000 294 -1.2539 1.00000 295 -1.1580 1.00000 296 -1.1554 1.00000 297 -1.1523 1.00000 298 -0.9791 1.00000 299 -0.9718 1.00000 300 -0.9488 1.00000 301 -0.7526 1.00000 302 -0.7490 1.00000 303 -0.7462 1.00000 304 -0.7458 1.00000 305 -0.7422 1.00000 306 -0.7413 1.00000 307 -0.6818 1.00000 308 -0.6781 1.00000 309 -0.6050 1.00000 310 -0.5565 1.00000 311 -0.5497 1.00000 312 -0.5461 1.00000 313 -0.5435 1.00000 314 -0.5293 1.00000 315 -0.4989 1.00000 316 -0.4330 1.00000 317 -0.4207 1.00000 318 -0.4031 1.00000 319 -0.3451 1.00061 320 -0.3439 1.00069 321 -0.3427 1.00078 322 -0.2381 0.86826 323 -0.2273 0.72750 324 -0.1820 0.06899 325 -0.1813 0.06284 326 -0.1762 0.02652 327 -0.1759 0.02443 328 -0.1726 0.00635 329 -0.1690 -0.00869 330 -0.1681 -0.01199 331 -0.1661 -0.01822 332 -0.1649 -0.02135 333 -0.1583 -0.03265 334 -0.1565 -0.03410 335 -0.1514 -0.03544 336 -0.1132 -0.00796 337 -0.1125 -0.00762 338 -0.1098 -0.00632 339 0.0253 -0.00000 340 0.0478 -0.00000 341 0.0548 -0.00000 342 0.0641 -0.00000 343 0.0661 -0.00000 344 0.0684 -0.00000 345 0.0696 -0.00000 346 0.0796 -0.00000 347 0.0848 -0.00000 348 0.0883 -0.00000 349 0.0911 -0.00000 350 0.0928 -0.00000 351 0.0949 -0.00000 352 0.0974 -0.00000 353 0.1658 -0.00000 354 0.3725 -0.00000 355 0.3745 -0.00000 356 0.3755 -0.00000 357 0.4002 -0.00000 358 0.4004 -0.00000 359 0.4019 -0.00000 360 0.4572 -0.00000 361 0.7315 -0.00000 362 0.7412 -0.00000 363 0.7623 -0.00000 364 1.8267 0.00000 365 1.8540 0.00000 366 1.8555 0.00000 367 1.8555 0.00000 368 1.8570 0.00000 369 1.8582 0.00000 370 1.8814 0.00000 371 2.1260 0.00000 372 2.1548 0.00000 373 2.1661 0.00000 374 2.1696 0.00000 375 2.1800 0.00000 376 2.1869 0.00000 377 2.2092 0.00000 378 2.2377 0.00000 379 2.3265 0.00000 380 2.3827 0.00000 381 2.3922 0.00000 382 2.3946 0.00000 383 2.3965 0.00000 384 2.4362 0.00000 385 2.4589 0.00000 386 2.5204 0.00000 387 2.5303 0.00000 388 2.5378 0.00000 389 2.8650 0.00000 390 2.8707 0.00000 391 2.8833 0.00000 392 3.4642 0.00000 393 3.4973 0.00000 394 3.5019 0.00000 395 3.5196 0.00000 396 3.5419 0.00000 397 3.5744 0.00000 398 4.2115 0.00000 399 4.3614 0.00000 400 4.4366 0.00000 401 4.4743 0.00000 402 4.5000 0.00000 403 4.5225 0.00000 404 4.6196 0.00000 405 4.7608 0.00000 406 5.1448 0.00000 407 5.2256 0.00000 408 5.3303 0.00000 409 5.3466 0.00000 410 5.3774 0.00000 411 5.3861 0.00000 412 5.4176 0.00000 413 5.4435 0.00000 414 5.5260 0.00000 415 5.7223 0.00000 416 5.8140 0.00000 417 5.8249 0.00000 418 5.8704 0.00000 419 5.9068 0.00000 420 5.9344 0.00000 421 5.9543 0.00000 422 6.1088 0.00000 423 6.2633 0.00000 424 6.2808 0.00000 425 6.3447 0.00000 426 6.3845 0.00000 427 6.4011 0.00000 428 6.4492 0.00000 429 6.4800 0.00000 430 6.5524 0.00000 431 6.6811 0.00000 432 6.7224 0.00000 433 6.7878 0.00000 434 6.8078 0.00000 435 6.8253 0.00000 436 6.8678 0.00000 437 6.9652 0.00000 438 7.1164 0.00000 439 7.1578 0.00000 440 7.1954 0.00000 441 7.2400 0.00000 442 7.2626 0.00000 443 7.2851 0.00000 444 7.3051 0.00000 445 7.3480 0.00000 446 7.3835 0.00000 447 7.4190 0.00000 448 7.4705 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.4276 1.00000 2 -20.9339 1.00000 3 -20.8092 1.00000 4 -20.1633 1.00000 5 -11.7928 1.00000 6 -9.5850 1.00000 7 -9.5190 1.00000 8 -8.8894 1.00000 9 -8.5781 1.00000 10 -8.2790 1.00000 11 -8.2777 1.00000 12 -8.2100 1.00000 13 -7.5739 1.00000 14 -7.3900 1.00000 15 -7.3882 1.00000 16 -7.2605 1.00000 17 -7.1445 1.00000 18 -7.0770 1.00000 19 -7.0587 1.00000 20 -7.0533 1.00000 21 -7.0482 1.00000 22 -7.0367 1.00000 23 -6.8759 1.00000 24 -6.8719 1.00000 25 -6.8208 1.00000 26 -6.8077 1.00000 27 -6.7157 1.00000 28 -6.7144 1.00000 29 -6.6784 1.00000 30 -6.6496 1.00000 31 -6.6467 1.00000 32 -6.5493 1.00000 33 -6.5449 1.00000 34 -6.5229 1.00000 35 -6.4547 1.00000 36 -6.4320 1.00000 37 -6.4304 1.00000 38 -6.3924 1.00000 39 -6.3258 1.00000 40 -6.3156 1.00000 41 -6.3136 1.00000 42 -6.2888 1.00000 43 -6.2850 1.00000 44 -6.1798 1.00000 45 -6.1743 1.00000 46 -6.1626 1.00000 47 -6.1244 1.00000 48 -6.0726 1.00000 49 -6.0649 1.00000 50 -6.0032 1.00000 51 -6.0014 1.00000 52 -5.9763 1.00000 53 -5.9723 1.00000 54 -5.9532 1.00000 55 -5.9491 1.00000 56 -5.9373 1.00000 57 -5.9258 1.00000 58 -5.9131 1.00000 59 -5.9116 1.00000 60 -5.9041 1.00000 61 -5.8989 1.00000 62 -5.8949 1.00000 63 -5.8914 1.00000 64 -5.8160 1.00000 65 -5.8139 1.00000 66 -5.7443 1.00000 67 -5.7410 1.00000 68 -5.6845 1.00000 69 -5.6551 1.00000 70 -5.6442 1.00000 71 -5.5735 1.00000 72 -5.5658 1.00000 73 -5.5562 1.00000 74 -5.5515 1.00000 75 -5.4861 1.00000 76 -5.4841 1.00000 77 -5.3732 1.00000 78 -5.3621 1.00000 79 -5.3067 1.00000 80 -5.2734 1.00000 81 -5.2455 1.00000 82 -5.1926 1.00000 83 -5.1851 1.00000 84 -5.1563 1.00000 85 -5.1365 1.00000 86 -5.1250 1.00000 87 -5.0952 1.00000 88 -5.0344 1.00000 89 -5.0241 1.00000 90 -5.0108 1.00000 91 -5.0049 1.00000 92 -4.9666 1.00000 93 -4.9617 1.00000 94 -4.9420 1.00000 95 -4.9267 1.00000 96 -4.8992 1.00000 97 -4.8428 1.00000 98 -4.8395 1.00000 99 -4.7837 1.00000 100 -4.7772 1.00000 101 -4.7371 1.00000 102 -4.7342 1.00000 103 -4.7122 1.00000 104 -4.7054 1.00000 105 -4.6962 1.00000 106 -4.6641 1.00000 107 -4.6605 1.00000 108 -4.5851 1.00000 109 -4.5831 1.00000 110 -4.5549 1.00000 111 -4.5388 1.00000 112 -4.5174 1.00000 113 -4.5132 1.00000 114 -4.4663 1.00000 115 -4.4630 1.00000 116 -4.4309 1.00000 117 -4.3363 1.00000 118 -4.3274 1.00000 119 -4.3201 1.00000 120 -4.2878 1.00000 121 -4.2814 1.00000 122 -4.2218 1.00000 123 -4.2124 1.00000 124 -4.1456 1.00000 125 -4.1294 1.00000 126 -4.1234 1.00000 127 -4.1206 1.00000 128 -4.0935 1.00000 129 -4.0908 1.00000 130 -4.0448 1.00000 131 -4.0243 1.00000 132 -4.0175 1.00000 133 -4.0134 1.00000 134 -4.0059 1.00000 135 -3.9762 1.00000 136 -3.9674 1.00000 137 -3.9459 1.00000 138 -3.9349 1.00000 139 -3.9179 1.00000 140 -3.9082 1.00000 141 -3.8948 1.00000 142 -3.8898 1.00000 143 -3.8568 1.00000 144 -3.8308 1.00000 145 -3.8013 1.00000 146 -3.7340 1.00000 147 -3.7275 1.00000 148 -3.7153 1.00000 149 -3.7122 1.00000 150 -3.7041 1.00000 151 -3.6969 1.00000 152 -3.6740 1.00000 153 -3.6556 1.00000 154 -3.6267 1.00000 155 -3.6151 1.00000 156 -3.6056 1.00000 157 -3.5875 1.00000 158 -3.5792 1.00000 159 -3.5539 1.00000 160 -3.5438 1.00000 161 -3.5127 1.00000 162 -3.5067 1.00000 163 -3.5018 1.00000 164 -3.4942 1.00000 165 -3.4906 1.00000 166 -3.4685 1.00000 167 -3.4510 1.00000 168 -3.4422 1.00000 169 -3.4339 1.00000 170 -3.3906 1.00000 171 -3.3821 1.00000 172 -3.3735 1.00000 173 -3.3586 1.00000 174 -3.3486 1.00000 175 -3.3400 1.00000 176 -3.3311 1.00000 177 -3.3187 1.00000 178 -3.3059 1.00000 179 -3.3010 1.00000 180 -3.2894 1.00000 181 -3.2598 1.00000 182 -3.2283 1.00000 183 -3.2188 1.00000 184 -3.2087 1.00000 185 -3.1943 1.00000 186 -3.1836 1.00000 187 -3.1806 1.00000 188 -3.1659 1.00000 189 -3.1538 1.00000 190 -3.1439 1.00000 191 -3.1388 1.00000 192 -3.1369 1.00000 193 -3.1227 1.00000 194 -3.1132 1.00000 195 -3.1080 1.00000 196 -3.1052 1.00000 197 -3.0766 1.00000 198 -3.0379 1.00000 199 -3.0342 1.00000 200 -2.9743 1.00000 201 -2.9395 1.00000 202 -2.9257 1.00000 203 -2.9007 1.00000 204 -2.8543 1.00000 205 -2.8442 1.00000 206 -2.8358 1.00000 207 -2.8220 1.00000 208 -2.8104 1.00000 209 -2.7759 1.00000 210 -2.7255 1.00000 211 -2.7215 1.00000 212 -2.7163 1.00000 213 -2.7072 1.00000 214 -2.6861 1.00000 215 -2.6022 1.00000 216 -2.5635 1.00000 217 -2.5520 1.00000 218 -2.5462 1.00000 219 -2.5335 1.00000 220 -2.5074 1.00000 221 -2.4841 1.00000 222 -2.3923 1.00000 223 -2.3848 1.00000 224 -2.3819 1.00000 225 -2.3795 1.00000 226 -2.3755 1.00000 227 -2.3724 1.00000 228 -2.3674 1.00000 229 -2.3488 1.00000 230 -2.3451 1.00000 231 -2.3414 1.00000 232 -2.3311 1.00000 233 -2.3081 1.00000 234 -2.2872 1.00000 235 -2.2727 1.00000 236 -2.2662 1.00000 237 -2.2468 1.00000 238 -2.1798 1.00000 239 -2.1778 1.00000 240 -2.1627 1.00000 241 -2.1555 1.00000 242 -2.1191 1.00000 243 -2.1104 1.00000 244 -2.0836 1.00000 245 -2.0364 1.00000 246 -1.9966 1.00000 247 -1.9721 1.00000 248 -1.9477 1.00000 249 -1.9334 1.00000 250 -1.9233 1.00000 251 -1.9050 1.00000 252 -1.8945 1.00000 253 -1.8143 1.00000 254 -1.8040 1.00000 255 -1.7908 1.00000 256 -1.7595 1.00000 257 -1.7165 1.00000 258 -1.7142 1.00000 259 -1.6256 1.00000 260 -1.6096 1.00000 261 -1.6045 1.00000 262 -1.5826 1.00000 263 -1.5784 1.00000 264 -1.5646 1.00000 265 -1.5612 1.00000 266 -1.5188 1.00000 267 -1.5088 1.00000 268 -1.4396 1.00000 269 -1.4192 1.00000 270 -1.4016 1.00000 271 -1.3976 1.00000 272 -1.3927 1.00000 273 -1.3827 1.00000 274 -1.3487 1.00000 275 -1.3335 1.00000 276 -1.3231 1.00000 277 -1.3174 1.00000 278 -1.3118 1.00000 279 -1.3080 1.00000 280 -1.2967 1.00000 281 -1.2758 1.00000 282 -1.2691 1.00000 283 -1.2560 1.00000 284 -1.2278 1.00000 285 -1.2168 1.00000 286 -1.1893 1.00000 287 -1.1827 1.00000 288 -1.1591 1.00000 289 -1.1467 1.00000 290 -1.1114 1.00000 291 -1.1055 1.00000 292 -1.0637 1.00000 293 -1.0468 1.00000 294 -1.0462 1.00000 295 -1.0428 1.00000 296 -1.0335 1.00000 297 -1.0068 1.00000 298 -0.8854 1.00000 299 -0.8806 1.00000 300 -0.8419 1.00000 301 -0.8300 1.00000 302 -0.8231 1.00000 303 -0.8172 1.00000 304 -0.7896 1.00000 305 -0.7701 1.00000 306 -0.7593 1.00000 307 -0.7134 1.00000 308 -0.7048 1.00000 309 -0.6870 1.00000 310 -0.6573 1.00000 311 -0.6418 1.00000 312 -0.6382 1.00000 313 -0.6290 1.00000 314 -0.5889 1.00000 315 -0.5771 1.00000 316 -0.5741 1.00000 317 -0.5308 1.00000 318 -0.5251 1.00000 319 -0.5180 1.00000 320 -0.5091 1.00000 321 -0.4616 1.00000 322 -0.4562 1.00000 323 -0.4238 1.00000 324 -0.4217 1.00000 325 -0.4018 1.00000 326 -0.3968 1.00000 327 -0.3940 1.00000 328 -0.3800 1.00001 329 -0.3779 1.00002 330 -0.3467 1.00053 331 -0.3412 1.00089 332 -0.3319 1.00200 333 -0.3301 1.00234 334 -0.3276 1.00285 335 -0.3147 1.00728 336 -0.3054 1.01283 337 -0.2226 0.65426 338 -0.2047 0.35770 339 -0.2013 0.30341 340 -0.1970 0.24052 341 -0.1481 -0.03460 342 -0.1430 -0.03159 343 -0.1367 -0.02624 344 -0.1291 -0.01931 345 -0.1275 -0.01783 346 -0.1244 -0.01534 347 -0.0982 -0.00269 348 -0.0957 -0.00220 349 0.0234 -0.00000 350 0.0600 -0.00000 351 0.0648 -0.00000 352 0.0910 -0.00000 353 0.0932 -0.00000 354 0.1210 -0.00000 355 0.1244 -0.00000 356 0.1366 -0.00000 357 0.3306 -0.00000 358 0.4428 -0.00000 359 0.4636 -0.00000 360 0.4656 -0.00000 361 0.5626 -0.00000 362 0.5985 -0.00000 363 0.6452 -0.00000 364 0.6535 -0.00000 365 0.7019 -0.00000 366 1.2739 0.00000 367 1.3982 0.00000 368 1.4076 0.00000 369 1.4824 0.00000 370 1.5647 0.00000 371 1.6643 0.00000 372 1.6957 0.00000 373 1.7695 0.00000 374 1.7740 0.00000 375 1.8669 0.00000 376 1.9217 0.00000 377 2.0187 0.00000 378 2.1085 0.00000 379 2.1328 0.00000 380 2.2913 0.00000 381 2.3010 0.00000 382 2.7423 0.00000 383 2.7692 0.00000 384 2.7913 0.00000 385 2.8292 0.00000 386 3.0060 0.00000 387 3.0778 0.00000 388 3.3178 0.00000 389 3.3209 0.00000 390 3.3491 0.00000 391 3.3738 0.00000 392 3.7604 0.00000 393 3.8156 0.00000 394 3.9557 0.00000 395 3.9868 0.00000 396 4.0386 0.00000 397 4.0959 0.00000 398 4.1174 0.00000 399 4.2258 0.00000 400 4.2502 0.00000 401 4.2881 0.00000 402 4.9034 0.00000 403 5.0408 0.00000 404 5.0533 0.00000 405 5.1205 0.00000 406 5.2177 0.00000 407 5.2590 0.00000 408 5.3693 0.00000 409 5.3906 0.00000 410 5.4212 0.00000 411 5.4503 0.00000 412 5.5105 0.00000 413 5.5506 0.00000 414 5.7229 0.00000 415 5.7507 0.00000 416 5.7954 0.00000 417 5.8399 0.00000 418 5.8999 0.00000 419 5.9290 0.00000 420 5.9429 0.00000 421 5.9687 0.00000 422 5.9855 0.00000 423 5.9909 0.00000 424 6.0040 0.00000 425 6.0549 0.00000 426 6.0818 0.00000 427 6.1287 0.00000 428 6.2821 0.00000 429 6.3355 0.00000 430 6.4304 0.00000 431 6.4733 0.00000 432 6.5444 0.00000 433 6.6052 0.00000 434 6.6320 0.00000 435 6.7122 0.00000 436 6.7573 0.00000 437 6.7802 0.00000 438 6.8270 0.00000 439 6.8455 0.00000 440 6.8714 0.00000 441 6.9085 0.00000 442 6.9378 0.00000 443 6.9589 0.00000 444 7.0002 0.00000 445 7.0596 0.00000 446 7.1534 0.00000 447 7.1804 0.00000 448 7.3440 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4276 1.00000 2 -20.9339 1.00000 3 -20.8093 1.00000 4 -20.1633 1.00000 5 -11.7928 1.00000 6 -9.5851 1.00000 7 -9.5188 1.00000 8 -8.8889 1.00000 9 -8.5790 1.00000 10 -8.2793 1.00000 11 -8.2765 1.00000 12 -8.2103 1.00000 13 -7.5743 1.00000 14 -7.3900 1.00000 15 -7.3881 1.00000 16 -7.2610 1.00000 17 -7.1462 1.00000 18 -7.0791 1.00000 19 -7.0592 1.00000 20 -7.0496 1.00000 21 -7.0463 1.00000 22 -7.0360 1.00000 23 -6.8747 1.00000 24 -6.8721 1.00000 25 -6.8219 1.00000 26 -6.8073 1.00000 27 -6.7150 1.00000 28 -6.7145 1.00000 29 -6.6764 1.00000 30 -6.6498 1.00000 31 -6.6481 1.00000 32 -6.5504 1.00000 33 -6.5477 1.00000 34 -6.5216 1.00000 35 -6.4539 1.00000 36 -6.4319 1.00000 37 -6.4308 1.00000 38 -6.3913 1.00000 39 -6.3275 1.00000 40 -6.3141 1.00000 41 -6.3129 1.00000 42 -6.2878 1.00000 43 -6.2856 1.00000 44 -6.1792 1.00000 45 -6.1749 1.00000 46 -6.1601 1.00000 47 -6.1204 1.00000 48 -6.0756 1.00000 49 -6.0637 1.00000 50 -6.0063 1.00000 51 -6.0033 1.00000 52 -5.9790 1.00000 53 -5.9738 1.00000 54 -5.9557 1.00000 55 -5.9494 1.00000 56 -5.9345 1.00000 57 -5.9242 1.00000 58 -5.9137 1.00000 59 -5.9118 1.00000 60 -5.9059 1.00000 61 -5.8971 1.00000 62 -5.8932 1.00000 63 -5.8918 1.00000 64 -5.8197 1.00000 65 -5.8137 1.00000 66 -5.7441 1.00000 67 -5.7424 1.00000 68 -5.6796 1.00000 69 -5.6560 1.00000 70 -5.6446 1.00000 71 -5.5758 1.00000 72 -5.5669 1.00000 73 -5.5554 1.00000 74 -5.5527 1.00000 75 -5.4865 1.00000 76 -5.4840 1.00000 77 -5.3842 1.00000 78 -5.3638 1.00000 79 -5.3105 1.00000 80 -5.2509 1.00000 81 -5.2373 1.00000 82 -5.2070 1.00000 83 -5.1835 1.00000 84 -5.1684 1.00000 85 -5.1360 1.00000 86 -5.1311 1.00000 87 -5.0889 1.00000 88 -5.0330 1.00000 89 -5.0201 1.00000 90 -5.0084 1.00000 91 -4.9989 1.00000 92 -4.9653 1.00000 93 -4.9634 1.00000 94 -4.9397 1.00000 95 -4.9348 1.00000 96 -4.8920 1.00000 97 -4.8423 1.00000 98 -4.8392 1.00000 99 -4.7834 1.00000 100 -4.7789 1.00000 101 -4.7364 1.00000 102 -4.7330 1.00000 103 -4.7110 1.00000 104 -4.7034 1.00000 105 -4.7018 1.00000 106 -4.6615 1.00000 107 -4.6570 1.00000 108 -4.5861 1.00000 109 -4.5820 1.00000 110 -4.5524 1.00000 111 -4.5476 1.00000 112 -4.5177 1.00000 113 -4.5124 1.00000 114 -4.4664 1.00000 115 -4.4632 1.00000 116 -4.4308 1.00000 117 -4.3311 1.00000 118 -4.3270 1.00000 119 -4.3238 1.00000 120 -4.2854 1.00000 121 -4.2827 1.00000 122 -4.2240 1.00000 123 -4.2124 1.00000 124 -4.1473 1.00000 125 -4.1292 1.00000 126 -4.1260 1.00000 127 -4.1230 1.00000 128 -4.0892 1.00000 129 -4.0864 1.00000 130 -4.0423 1.00000 131 -4.0307 1.00000 132 -4.0177 1.00000 133 -4.0140 1.00000 134 -4.0094 1.00000 135 -3.9841 1.00000 136 -3.9698 1.00000 137 -3.9443 1.00000 138 -3.9330 1.00000 139 -3.9181 1.00000 140 -3.8976 1.00000 141 -3.8916 1.00000 142 -3.8847 1.00000 143 -3.8520 1.00000 144 -3.8290 1.00000 145 -3.8066 1.00000 146 -3.7292 1.00000 147 -3.7259 1.00000 148 -3.7186 1.00000 149 -3.7136 1.00000 150 -3.7056 1.00000 151 -3.6974 1.00000 152 -3.6754 1.00000 153 -3.6587 1.00000 154 -3.6265 1.00000 155 -3.6165 1.00000 156 -3.6041 1.00000 157 -3.5840 1.00000 158 -3.5762 1.00000 159 -3.5572 1.00000 160 -3.5410 1.00000 161 -3.5096 1.00000 162 -3.5059 1.00000 163 -3.5005 1.00000 164 -3.4956 1.00000 165 -3.4847 1.00000 166 -3.4681 1.00000 167 -3.4525 1.00000 168 -3.4416 1.00000 169 -3.4279 1.00000 170 -3.3874 1.00000 171 -3.3803 1.00000 172 -3.3729 1.00000 173 -3.3592 1.00000 174 -3.3458 1.00000 175 -3.3380 1.00000 176 -3.3322 1.00000 177 -3.3187 1.00000 178 -3.3050 1.00000 179 -3.3001 1.00000 180 -3.2843 1.00000 181 -3.2553 1.00000 182 -3.2250 1.00000 183 -3.2200 1.00000 184 -3.2139 1.00000 185 -3.1970 1.00000 186 -3.1836 1.00000 187 -3.1741 1.00000 188 -3.1651 1.00000 189 -3.1530 1.00000 190 -3.1456 1.00000 191 -3.1430 1.00000 192 -3.1395 1.00000 193 -3.1346 1.00000 194 -3.1161 1.00000 195 -3.1073 1.00000 196 -3.1015 1.00000 197 -3.0796 1.00000 198 -3.0517 1.00000 199 -3.0375 1.00000 200 -2.9739 1.00000 201 -2.9406 1.00000 202 -2.9218 1.00000 203 -2.9073 1.00000 204 -2.8539 1.00000 205 -2.8468 1.00000 206 -2.8344 1.00000 207 -2.8275 1.00000 208 -2.8118 1.00000 209 -2.7754 1.00000 210 -2.7326 1.00000 211 -2.7223 1.00000 212 -2.7178 1.00000 213 -2.7133 1.00000 214 -2.6691 1.00000 215 -2.5969 1.00000 216 -2.5602 1.00000 217 -2.5504 1.00000 218 -2.5436 1.00000 219 -2.5385 1.00000 220 -2.5258 1.00000 221 -2.4924 1.00000 222 -2.3890 1.00000 223 -2.3864 1.00000 224 -2.3825 1.00000 225 -2.3805 1.00000 226 -2.3745 1.00000 227 -2.3719 1.00000 228 -2.3675 1.00000 229 -2.3590 1.00000 230 -2.3449 1.00000 231 -2.3368 1.00000 232 -2.3215 1.00000 233 -2.3048 1.00000 234 -2.2799 1.00000 235 -2.2772 1.00000 236 -2.2648 1.00000 237 -2.2508 1.00000 238 -2.1757 1.00000 239 -2.1714 1.00000 240 -2.1673 1.00000 241 -2.1621 1.00000 242 -2.1208 1.00000 243 -2.1068 1.00000 244 -2.0764 1.00000 245 -2.0168 1.00000 246 -1.9956 1.00000 247 -1.9702 1.00000 248 -1.9567 1.00000 249 -1.9375 1.00000 250 -1.9211 1.00000 251 -1.9042 1.00000 252 -1.8969 1.00000 253 -1.8161 1.00000 254 -1.8076 1.00000 255 -1.7882 1.00000 256 -1.7777 1.00000 257 -1.7159 1.00000 258 -1.7125 1.00000 259 -1.6294 1.00000 260 -1.6107 1.00000 261 -1.6066 1.00000 262 -1.5828 1.00000 263 -1.5742 1.00000 264 -1.5642 1.00000 265 -1.5604 1.00000 266 -1.5192 1.00000 267 -1.5039 1.00000 268 -1.4336 1.00000 269 -1.4218 1.00000 270 -1.3990 1.00000 271 -1.3963 1.00000 272 -1.3891 1.00000 273 -1.3798 1.00000 274 -1.3493 1.00000 275 -1.3406 1.00000 276 -1.3215 1.00000 277 -1.3152 1.00000 278 -1.3137 1.00000 279 -1.3081 1.00000 280 -1.2977 1.00000 281 -1.2760 1.00000 282 -1.2699 1.00000 283 -1.2516 1.00000 284 -1.2419 1.00000 285 -1.2123 1.00000 286 -1.1929 1.00000 287 -1.1830 1.00000 288 -1.1606 1.00000 289 -1.1521 1.00000 290 -1.1113 1.00000 291 -1.1056 1.00000 292 -1.0636 1.00000 293 -1.0469 1.00000 294 -1.0460 1.00000 295 -1.0372 1.00000 296 -1.0318 1.00000 297 -1.0120 1.00000 298 -0.8856 1.00000 299 -0.8785 1.00000 300 -0.8447 1.00000 301 -0.8304 1.00000 302 -0.8226 1.00000 303 -0.8148 1.00000 304 -0.7758 1.00000 305 -0.7700 1.00000 306 -0.7625 1.00000 307 -0.7138 1.00000 308 -0.7045 1.00000 309 -0.6890 1.00000 310 -0.6521 1.00000 311 -0.6437 1.00000 312 -0.6381 1.00000 313 -0.6239 1.00000 314 -0.5894 1.00000 315 -0.5770 1.00000 316 -0.5738 1.00000 317 -0.5344 1.00000 318 -0.5216 1.00000 319 -0.5201 1.00000 320 -0.5070 1.00000 321 -0.4625 1.00000 322 -0.4566 1.00000 323 -0.4271 1.00000 324 -0.4217 1.00000 325 -0.3997 1.00000 326 -0.3976 1.00000 327 -0.3911 1.00000 328 -0.3808 1.00001 329 -0.3774 1.00002 330 -0.3475 1.00049 331 -0.3403 1.00096 332 -0.3351 1.00153 333 -0.3303 1.00229 334 -0.3243 1.00367 335 -0.3163 1.00657 336 -0.3040 1.01386 337 -0.2250 0.69246 338 -0.2060 0.37825 339 -0.2014 0.30512 340 -0.1975 0.24733 341 -0.1488 -0.03487 342 -0.1438 -0.03211 343 -0.1376 -0.02701 344 -0.1320 -0.02188 345 -0.1299 -0.01995 346 -0.1231 -0.01429 347 -0.0977 -0.00257 348 -0.0957 -0.00218 349 0.0288 -0.00000 350 0.0540 -0.00000 351 0.0654 -0.00000 352 0.0942 -0.00000 353 0.0961 -0.00000 354 0.1224 -0.00000 355 0.1261 -0.00000 356 0.1371 -0.00000 357 0.3283 -0.00000 358 0.4432 -0.00000 359 0.4637 -0.00000 360 0.4662 -0.00000 361 0.5704 -0.00000 362 0.5931 -0.00000 363 0.6475 -0.00000 364 0.6566 -0.00000 365 0.7060 -0.00000 366 1.2774 0.00000 367 1.3985 0.00000 368 1.4056 0.00000 369 1.4927 0.00000 370 1.5681 0.00000 371 1.6655 0.00000 372 1.6939 0.00000 373 1.7700 0.00000 374 1.7724 0.00000 375 1.8466 0.00000 376 1.9059 0.00000 377 2.0453 0.00000 378 2.0979 0.00000 379 2.1328 0.00000 380 2.2873 0.00000 381 2.2990 0.00000 382 2.7501 0.00000 383 2.7688 0.00000 384 2.7909 0.00000 385 2.8303 0.00000 386 2.9953 0.00000 387 3.0694 0.00000 388 3.3190 0.00000 389 3.3197 0.00000 390 3.3468 0.00000 391 3.3777 0.00000 392 3.7771 0.00000 393 3.7968 0.00000 394 3.9584 0.00000 395 3.9686 0.00000 396 4.0448 0.00000 397 4.0951 0.00000 398 4.1155 0.00000 399 4.2474 0.00000 400 4.2583 0.00000 401 4.3212 0.00000 402 4.8287 0.00000 403 5.0394 0.00000 404 5.0531 0.00000 405 5.0954 0.00000 406 5.2068 0.00000 407 5.2650 0.00000 408 5.3506 0.00000 409 5.3974 0.00000 410 5.4171 0.00000 411 5.4707 0.00000 412 5.5097 0.00000 413 5.5960 0.00000 414 5.7296 0.00000 415 5.7575 0.00000 416 5.7793 0.00000 417 5.8794 0.00000 418 5.9135 0.00000 419 5.9427 0.00000 420 5.9604 0.00000 421 5.9764 0.00000 422 5.9867 0.00000 423 5.9905 0.00000 424 6.0144 0.00000 425 6.0445 0.00000 426 6.0963 0.00000 427 6.1634 0.00000 428 6.1801 0.00000 429 6.3505 0.00000 430 6.4178 0.00000 431 6.4568 0.00000 432 6.5749 0.00000 433 6.6036 0.00000 434 6.6278 0.00000 435 6.7287 0.00000 436 6.7516 0.00000 437 6.7754 0.00000 438 6.8011 0.00000 439 6.8496 0.00000 440 6.8803 0.00000 441 6.9250 0.00000 442 6.9527 0.00000 443 6.9625 0.00000 444 7.0173 0.00000 445 7.0319 0.00000 446 7.0700 0.00000 447 7.1681 0.00000 448 7.2523 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.4276 1.00000 2 -20.9339 1.00000 3 -20.8093 1.00000 4 -20.1633 1.00000 5 -11.7928 1.00000 6 -9.5860 1.00000 7 -9.5182 1.00000 8 -8.8896 1.00000 9 -8.5779 1.00000 10 -8.2790 1.00000 11 -8.2772 1.00000 12 -8.2099 1.00000 13 -7.5735 1.00000 14 -7.3890 1.00000 15 -7.3872 1.00000 16 -7.2634 1.00000 17 -7.1468 1.00000 18 -7.0819 1.00000 19 -7.0599 1.00000 20 -7.0552 1.00000 21 -7.0438 1.00000 22 -7.0349 1.00000 23 -6.8749 1.00000 24 -6.8709 1.00000 25 -6.8170 1.00000 26 -6.8106 1.00000 27 -6.7153 1.00000 28 -6.7142 1.00000 29 -6.6768 1.00000 30 -6.6474 1.00000 31 -6.6465 1.00000 32 -6.5507 1.00000 33 -6.5478 1.00000 34 -6.5238 1.00000 35 -6.4557 1.00000 36 -6.4336 1.00000 37 -6.4321 1.00000 38 -6.3857 1.00000 39 -6.3246 1.00000 40 -6.3168 1.00000 41 -6.3135 1.00000 42 -6.2886 1.00000 43 -6.2854 1.00000 44 -6.1801 1.00000 45 -6.1767 1.00000 46 -6.1597 1.00000 47 -6.1187 1.00000 48 -6.0761 1.00000 49 -6.0648 1.00000 50 -6.0001 1.00000 51 -5.9996 1.00000 52 -5.9783 1.00000 53 -5.9717 1.00000 54 -5.9572 1.00000 55 -5.9500 1.00000 56 -5.9298 1.00000 57 -5.9248 1.00000 58 -5.9124 1.00000 59 -5.9088 1.00000 60 -5.9069 1.00000 61 -5.8976 1.00000 62 -5.8958 1.00000 63 -5.8943 1.00000 64 -5.8194 1.00000 65 -5.8143 1.00000 66 -5.7443 1.00000 67 -5.7426 1.00000 68 -5.6799 1.00000 69 -5.6577 1.00000 70 -5.6456 1.00000 71 -5.5754 1.00000 72 -5.5650 1.00000 73 -5.5566 1.00000 74 -5.5532 1.00000 75 -5.4880 1.00000 76 -5.4859 1.00000 77 -5.3816 1.00000 78 -5.3610 1.00000 79 -5.3214 1.00000 80 -5.2558 1.00000 81 -5.2231 1.00000 82 -5.2159 1.00000 83 -5.1738 1.00000 84 -5.1601 1.00000 85 -5.1338 1.00000 86 -5.1291 1.00000 87 -5.0973 1.00000 88 -5.0330 1.00000 89 -5.0220 1.00000 90 -5.0092 1.00000 91 -4.9973 1.00000 92 -4.9685 1.00000 93 -4.9623 1.00000 94 -4.9377 1.00000 95 -4.9321 1.00000 96 -4.9057 1.00000 97 -4.8427 1.00000 98 -4.8374 1.00000 99 -4.7825 1.00000 100 -4.7744 1.00000 101 -4.7360 1.00000 102 -4.7332 1.00000 103 -4.7107 1.00000 104 -4.7024 1.00000 105 -4.6984 1.00000 106 -4.6651 1.00000 107 -4.6625 1.00000 108 -4.5851 1.00000 109 -4.5811 1.00000 110 -4.5542 1.00000 111 -4.5489 1.00000 112 -4.5175 1.00000 113 -4.5078 1.00000 114 -4.4660 1.00000 115 -4.4637 1.00000 116 -4.4306 1.00000 117 -4.3336 1.00000 118 -4.3292 1.00000 119 -4.3267 1.00000 120 -4.2876 1.00000 121 -4.2792 1.00000 122 -4.2273 1.00000 123 -4.2106 1.00000 124 -4.1492 1.00000 125 -4.1318 1.00000 126 -4.1225 1.00000 127 -4.1141 1.00000 128 -4.0895 1.00000 129 -4.0840 1.00000 130 -4.0379 1.00000 131 -4.0177 1.00000 132 -4.0149 1.00000 133 -4.0125 1.00000 134 -4.0019 1.00000 135 -4.0004 1.00000 136 -3.9520 1.00000 137 -3.9434 1.00000 138 -3.9356 1.00000 139 -3.9251 1.00000 140 -3.9056 1.00000 141 -3.8979 1.00000 142 -3.8910 1.00000 143 -3.8484 1.00000 144 -3.8337 1.00000 145 -3.8143 1.00000 146 -3.7302 1.00000 147 -3.7185 1.00000 148 -3.7171 1.00000 149 -3.7091 1.00000 150 -3.7031 1.00000 151 -3.6967 1.00000 152 -3.6732 1.00000 153 -3.6383 1.00000 154 -3.6263 1.00000 155 -3.6161 1.00000 156 -3.5956 1.00000 157 -3.5898 1.00000 158 -3.5812 1.00000 159 -3.5563 1.00000 160 -3.5480 1.00000 161 -3.5186 1.00000 162 -3.5153 1.00000 163 -3.5036 1.00000 164 -3.4999 1.00000 165 -3.4942 1.00000 166 -3.4698 1.00000 167 -3.4645 1.00000 168 -3.4499 1.00000 169 -3.4411 1.00000 170 -3.3899 1.00000 171 -3.3834 1.00000 172 -3.3739 1.00000 173 -3.3669 1.00000 174 -3.3549 1.00000 175 -3.3442 1.00000 176 -3.3342 1.00000 177 -3.3232 1.00000 178 -3.3091 1.00000 179 -3.3030 1.00000 180 -3.2906 1.00000 181 -3.2555 1.00000 182 -3.2282 1.00000 183 -3.2194 1.00000 184 -3.2081 1.00000 185 -3.1899 1.00000 186 -3.1829 1.00000 187 -3.1741 1.00000 188 -3.1641 1.00000 189 -3.1482 1.00000 190 -3.1440 1.00000 191 -3.1342 1.00000 192 -3.1272 1.00000 193 -3.1204 1.00000 194 -3.1127 1.00000 195 -3.1099 1.00000 196 -3.1057 1.00000 197 -3.0672 1.00000 198 -3.0379 1.00000 199 -3.0270 1.00000 200 -2.9700 1.00000 201 -2.9427 1.00000 202 -2.9323 1.00000 203 -2.8898 1.00000 204 -2.8493 1.00000 205 -2.8445 1.00000 206 -2.8326 1.00000 207 -2.8303 1.00000 208 -2.8126 1.00000 209 -2.7671 1.00000 210 -2.7312 1.00000 211 -2.7266 1.00000 212 -2.7229 1.00000 213 -2.7163 1.00000 214 -2.6786 1.00000 215 -2.6050 1.00000 216 -2.5598 1.00000 217 -2.5543 1.00000 218 -2.5464 1.00000 219 -2.5411 1.00000 220 -2.5108 1.00000 221 -2.4942 1.00000 222 -2.3898 1.00000 223 -2.3867 1.00000 224 -2.3838 1.00000 225 -2.3813 1.00000 226 -2.3762 1.00000 227 -2.3700 1.00000 228 -2.3632 1.00000 229 -2.3585 1.00000 230 -2.3524 1.00000 231 -2.3377 1.00000 232 -2.3213 1.00000 233 -2.3079 1.00000 234 -2.2758 1.00000 235 -2.2713 1.00000 236 -2.2645 1.00000 237 -2.2515 1.00000 238 -2.1828 1.00000 239 -2.1760 1.00000 240 -2.1603 1.00000 241 -2.1545 1.00000 242 -2.1195 1.00000 243 -2.1020 1.00000 244 -2.0893 1.00000 245 -2.0155 1.00000 246 -1.9983 1.00000 247 -1.9653 1.00000 248 -1.9607 1.00000 249 -1.9264 1.00000 250 -1.9163 1.00000 251 -1.9106 1.00000 252 -1.8975 1.00000 253 -1.8139 1.00000 254 -1.8073 1.00000 255 -1.7858 1.00000 256 -1.7788 1.00000 257 -1.7136 1.00000 258 -1.7121 1.00000 259 -1.6241 1.00000 260 -1.6143 1.00000 261 -1.6106 1.00000 262 -1.5815 1.00000 263 -1.5801 1.00000 264 -1.5644 1.00000 265 -1.5568 1.00000 266 -1.5202 1.00000 267 -1.5037 1.00000 268 -1.4332 1.00000 269 -1.4154 1.00000 270 -1.4048 1.00000 271 -1.3987 1.00000 272 -1.3927 1.00000 273 -1.3856 1.00000 274 -1.3432 1.00000 275 -1.3409 1.00000 276 -1.3243 1.00000 277 -1.3153 1.00000 278 -1.3121 1.00000 279 -1.3019 1.00000 280 -1.2995 1.00000 281 -1.2723 1.00000 282 -1.2687 1.00000 283 -1.2580 1.00000 284 -1.2377 1.00000 285 -1.2133 1.00000 286 -1.1978 1.00000 287 -1.1815 1.00000 288 -1.1624 1.00000 289 -1.1446 1.00000 290 -1.1090 1.00000 291 -1.1064 1.00000 292 -1.0594 1.00000 293 -1.0482 1.00000 294 -1.0449 1.00000 295 -1.0382 1.00000 296 -1.0306 1.00000 297 -1.0159 1.00000 298 -0.8835 1.00000 299 -0.8768 1.00000 300 -0.8583 1.00000 301 -0.8330 1.00000 302 -0.8241 1.00000 303 -0.8173 1.00000 304 -0.7773 1.00000 305 -0.7714 1.00000 306 -0.7591 1.00000 307 -0.7160 1.00000 308 -0.7055 1.00000 309 -0.6845 1.00000 310 -0.6545 1.00000 311 -0.6421 1.00000 312 -0.6401 1.00000 313 -0.6228 1.00000 314 -0.5896 1.00000 315 -0.5773 1.00000 316 -0.5748 1.00000 317 -0.5318 1.00000 318 -0.5236 1.00000 319 -0.5184 1.00000 320 -0.5112 1.00000 321 -0.4659 1.00000 322 -0.4556 1.00000 323 -0.4237 1.00000 324 -0.4220 1.00000 325 -0.4031 1.00000 326 -0.3980 1.00000 327 -0.3926 1.00000 328 -0.3857 1.00001 329 -0.3777 1.00002 330 -0.3455 1.00060 331 -0.3404 1.00096 332 -0.3323 1.00194 333 -0.3297 1.00241 334 -0.3205 1.00489 335 -0.3093 1.01027 336 -0.3027 1.01489 337 -0.2174 0.56961 338 -0.2021 0.31603 339 -0.1995 0.27669 340 -0.1920 0.17351 341 -0.1431 -0.03166 342 -0.1398 -0.02899 343 -0.1314 -0.02136 344 -0.1289 -0.01907 345 -0.1268 -0.01731 346 -0.1259 -0.01650 347 -0.0971 -0.00246 348 -0.0959 -0.00222 349 0.0383 -0.00000 350 0.0539 -0.00000 351 0.0652 -0.00000 352 0.0855 -0.00000 353 0.0862 -0.00000 354 0.1188 -0.00000 355 0.1206 -0.00000 356 0.1368 -0.00000 357 0.3267 -0.00000 358 0.4479 -0.00000 359 0.4642 -0.00000 360 0.4646 -0.00000 361 0.5666 -0.00000 362 0.5892 -0.00000 363 0.6481 -0.00000 364 0.6531 -0.00000 365 0.7080 -0.00000 366 1.2756 0.00000 367 1.4031 0.00000 368 1.4057 0.00000 369 1.4879 0.00000 370 1.5535 0.00000 371 1.6627 0.00000 372 1.7047 0.00000 373 1.7703 0.00000 374 1.7723 0.00000 375 1.8440 0.00000 376 1.9248 0.00000 377 2.0671 0.00000 378 2.0969 0.00000 379 2.1142 0.00000 380 2.2798 0.00000 381 2.2938 0.00000 382 2.7510 0.00000 383 2.7748 0.00000 384 2.7988 0.00000 385 2.8139 0.00000 386 2.9877 0.00000 387 3.0679 0.00000 388 3.3184 0.00000 389 3.3232 0.00000 390 3.3433 0.00000 391 3.3777 0.00000 392 3.7748 0.00000 393 3.8052 0.00000 394 3.9358 0.00000 395 3.9996 0.00000 396 4.0320 0.00000 397 4.0930 0.00000 398 4.1036 0.00000 399 4.2407 0.00000 400 4.2674 0.00000 401 4.3087 0.00000 402 4.8285 0.00000 403 5.0330 0.00000 404 5.0542 0.00000 405 5.1434 0.00000 406 5.2395 0.00000 407 5.2593 0.00000 408 5.3409 0.00000 409 5.4026 0.00000 410 5.4369 0.00000 411 5.4546 0.00000 412 5.4974 0.00000 413 5.6038 0.00000 414 5.7087 0.00000 415 5.7508 0.00000 416 5.7746 0.00000 417 5.8468 0.00000 418 5.9104 0.00000 419 5.9296 0.00000 420 5.9491 0.00000 421 5.9798 0.00000 422 5.9871 0.00000 423 5.9951 0.00000 424 6.0192 0.00000 425 6.0281 0.00000 426 6.0931 0.00000 427 6.1113 0.00000 428 6.2145 0.00000 429 6.3716 0.00000 430 6.4434 0.00000 431 6.4697 0.00000 432 6.5177 0.00000 433 6.6107 0.00000 434 6.6868 0.00000 435 6.7250 0.00000 436 6.7706 0.00000 437 6.7819 0.00000 438 6.7935 0.00000 439 6.8298 0.00000 440 6.8595 0.00000 441 6.9120 0.00000 442 6.9405 0.00000 443 6.9437 0.00000 444 6.9775 0.00000 445 7.0408 0.00000 446 7.0725 0.00000 447 7.1385 0.00000 448 7.2273 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4277 1.00000 2 -20.9339 1.00000 3 -20.8093 1.00000 4 -20.1633 1.00000 5 -11.7928 1.00000 6 -9.5377 1.00000 7 -9.1090 1.00000 8 -9.1025 1.00000 9 -9.0984 1.00000 10 -8.5777 1.00000 11 -7.7718 1.00000 12 -7.7652 1.00000 13 -7.7587 1.00000 14 -7.4079 1.00000 15 -7.4057 1.00000 16 -7.4035 1.00000 17 -7.1153 1.00000 18 -6.9451 1.00000 19 -6.9369 1.00000 20 -6.9327 1.00000 21 -6.9275 1.00000 22 -6.9256 1.00000 23 -6.9236 1.00000 24 -6.8253 1.00000 25 -6.6746 1.00000 26 -6.6523 1.00000 27 -6.6437 1.00000 28 -6.6336 1.00000 29 -6.6309 1.00000 30 -6.6283 1.00000 31 -6.5729 1.00000 32 -6.5709 1.00000 33 -6.5690 1.00000 34 -6.5660 1.00000 35 -6.5646 1.00000 36 -6.5628 1.00000 37 -6.4532 1.00000 38 -6.4284 1.00000 39 -6.4275 1.00000 40 -6.4209 1.00000 41 -6.4172 1.00000 42 -6.4137 1.00000 43 -6.3808 1.00000 44 -6.3702 1.00000 45 -6.3671 1.00000 46 -6.3615 1.00000 47 -6.1264 1.00000 48 -6.1253 1.00000 49 -6.1222 1.00000 50 -6.1214 1.00000 51 -6.1196 1.00000 52 -6.1185 1.00000 53 -6.0032 1.00000 54 -5.9972 1.00000 55 -5.9932 1.00000 56 -5.9423 1.00000 57 -5.9346 1.00000 58 -5.9266 1.00000 59 -5.9250 1.00000 60 -5.9209 1.00000 61 -5.9175 1.00000 62 -5.6512 1.00000 63 -5.6447 1.00000 64 -5.6401 1.00000 65 -5.6285 1.00000 66 -5.6245 1.00000 67 -5.6209 1.00000 68 -5.6178 1.00000 69 -5.6177 1.00000 70 -5.6089 1.00000 71 -5.5883 1.00000 72 -5.5830 1.00000 73 -5.5794 1.00000 74 -5.5017 1.00000 75 -5.4901 1.00000 76 -5.4844 1.00000 77 -5.4765 1.00000 78 -5.4752 1.00000 79 -5.4722 1.00000 80 -5.3752 1.00000 81 -5.3626 1.00000 82 -5.3549 1.00000 83 -5.2573 1.00000 84 -5.2089 1.00000 85 -5.1394 1.00000 86 -5.1301 1.00000 87 -5.1108 1.00000 88 -5.0133 1.00000 89 -5.0085 1.00000 90 -5.0036 1.00000 91 -5.0018 1.00000 92 -4.9990 1.00000 93 -4.9893 1.00000 94 -4.9798 1.00000 95 -4.9772 1.00000 96 -4.9726 1.00000 97 -4.9659 1.00000 98 -4.9464 1.00000 99 -4.8586 1.00000 100 -4.8578 1.00000 101 -4.8552 1.00000 102 -4.7479 1.00000 103 -4.6718 1.00000 104 -4.6685 1.00000 105 -4.6565 1.00000 106 -4.6532 1.00000 107 -4.6493 1.00000 108 -4.6417 1.00000 109 -4.6356 1.00000 110 -4.5139 1.00000 111 -4.5096 1.00000 112 -4.5068 1.00000 113 -4.3977 1.00000 114 -4.3935 1.00000 115 -4.3879 1.00000 116 -4.2969 1.00000 117 -4.2919 1.00000 118 -4.2867 1.00000 119 -4.2827 1.00000 120 -4.2764 1.00000 121 -4.2728 1.00000 122 -4.2698 1.00000 123 -4.2659 1.00000 124 -4.2629 1.00000 125 -4.2587 1.00000 126 -4.2575 1.00000 127 -4.2489 1.00000 128 -4.0623 1.00000 129 -3.9921 1.00000 130 -3.9870 1.00000 131 -3.9768 1.00000 132 -3.9672 1.00000 133 -3.9533 1.00000 134 -3.9488 1.00000 135 -3.9455 1.00000 136 -3.9410 1.00000 137 -3.8958 1.00000 138 -3.8903 1.00000 139 -3.8717 1.00000 140 -3.8224 1.00000 141 -3.8173 1.00000 142 -3.8138 1.00000 143 -3.8029 1.00000 144 -3.7996 1.00000 145 -3.7900 1.00000 146 -3.7438 1.00000 147 -3.7155 1.00000 148 -3.7065 1.00000 149 -3.7052 1.00000 150 -3.6983 1.00000 151 -3.6960 1.00000 152 -3.6916 1.00000 153 -3.6850 1.00000 154 -3.6714 1.00000 155 -3.6472 1.00000 156 -3.6356 1.00000 157 -3.6318 1.00000 158 -3.6242 1.00000 159 -3.6150 1.00000 160 -3.6003 1.00000 161 -3.5789 1.00000 162 -3.5609 1.00000 163 -3.5542 1.00000 164 -3.5086 1.00000 165 -3.4969 1.00000 166 -3.4906 1.00000 167 -3.4470 1.00000 168 -3.4219 1.00000 169 -3.4193 1.00000 170 -3.4163 1.00000 171 -3.4125 1.00000 172 -3.4069 1.00000 173 -3.4003 1.00000 174 -3.3983 1.00000 175 -3.3962 1.00000 176 -3.3776 1.00000 177 -3.3650 1.00000 178 -3.3611 1.00000 179 -3.3408 1.00000 180 -3.3270 1.00000 181 -3.3225 1.00000 182 -3.3149 1.00000 183 -3.2737 1.00000 184 -3.2672 1.00000 185 -3.2652 1.00000 186 -3.2536 1.00000 187 -3.2354 1.00000 188 -3.2258 1.00000 189 -3.1940 1.00000 190 -3.1660 1.00000 191 -3.1334 1.00000 192 -3.0935 1.00000 193 -3.0920 1.00000 194 -3.0844 1.00000 195 -3.0806 1.00000 196 -3.0556 1.00000 197 -3.0021 1.00000 198 -2.9773 1.00000 199 -2.9756 1.00000 200 -2.9634 1.00000 201 -2.9555 1.00000 202 -2.9347 1.00000 203 -2.9072 1.00000 204 -2.9007 1.00000 205 -2.8745 1.00000 206 -2.8136 1.00000 207 -2.8093 1.00000 208 -2.7940 1.00000 209 -2.7895 1.00000 210 -2.6942 1.00000 211 -2.6821 1.00000 212 -2.6701 1.00000 213 -2.5887 1.00000 214 -2.4247 1.00000 215 -2.4194 1.00000 216 -2.4068 1.00000 217 -2.3419 1.00000 218 -2.3344 1.00000 219 -2.3307 1.00000 220 -2.3288 1.00000 221 -2.3261 1.00000 222 -2.3229 1.00000 223 -2.2991 1.00000 224 -2.2922 1.00000 225 -2.2874 1.00000 226 -2.2441 1.00000 227 -2.2403 1.00000 228 -2.2293 1.00000 229 -2.2224 1.00000 230 -2.1905 1.00000 231 -2.1834 1.00000 232 -2.1782 1.00000 233 -2.1726 1.00000 234 -2.1712 1.00000 235 -2.1669 1.00000 236 -2.1512 1.00000 237 -2.1416 1.00000 238 -2.1327 1.00000 239 -2.0633 1.00000 240 -2.0581 1.00000 241 -2.0514 1.00000 242 -2.0480 1.00000 243 -2.0383 1.00000 244 -2.0359 1.00000 245 -2.0221 1.00000 246 -2.0023 1.00000 247 -1.9410 1.00000 248 -1.9162 1.00000 249 -1.9117 1.00000 250 -1.9059 1.00000 251 -1.9002 1.00000 252 -1.8900 1.00000 253 -1.8824 1.00000 254 -1.8784 1.00000 255 -1.8672 1.00000 256 -1.8533 1.00000 257 -1.8498 1.00000 258 -1.8163 1.00000 259 -1.8124 1.00000 260 -1.8095 1.00000 261 -1.7744 1.00000 262 -1.5879 1.00000 263 -1.5694 1.00000 264 -1.5092 1.00000 265 -1.4709 1.00000 266 -1.4602 1.00000 267 -1.4516 1.00000 268 -1.4100 1.00000 269 -1.4088 1.00000 270 -1.4036 1.00000 271 -1.3995 1.00000 272 -1.3946 1.00000 273 -1.3811 1.00000 274 -1.3020 1.00000 275 -1.2945 1.00000 276 -1.2833 1.00000 277 -1.2015 1.00000 278 -1.1944 1.00000 279 -1.1926 1.00000 280 -1.1894 1.00000 281 -1.1871 1.00000 282 -1.1848 1.00000 283 -1.1742 1.00000 284 -1.1579 1.00000 285 -1.1326 1.00000 286 -1.0669 1.00000 287 -1.0590 1.00000 288 -1.0422 1.00000 289 -1.0355 1.00000 290 -1.0339 1.00000 291 -1.0290 1.00000 292 -1.0254 1.00000 293 -1.0183 1.00000 294 -1.0167 1.00000 295 -1.0127 1.00000 296 -1.0051 1.00000 297 -0.9945 1.00000 298 -0.9894 1.00000 299 -0.9855 1.00000 300 -0.9798 1.00000 301 -0.9253 1.00000 302 -0.9111 1.00000 303 -0.8754 1.00000 304 -0.8241 1.00000 305 -0.7396 1.00000 306 -0.7338 1.00000 307 -0.7309 1.00000 308 -0.7251 1.00000 309 -0.7181 1.00000 310 -0.7132 1.00000 311 -0.6237 1.00000 312 -0.6190 1.00000 313 -0.6162 1.00000 314 -0.5466 1.00000 315 -0.5435 1.00000 316 -0.5411 1.00000 317 -0.5403 1.00000 318 -0.5334 1.00000 319 -0.5232 1.00000 320 -0.5110 1.00000 321 -0.5061 1.00000 322 -0.4989 1.00000 323 -0.4528 1.00000 324 -0.4422 1.00000 325 -0.4409 1.00000 326 -0.4372 1.00000 327 -0.4359 1.00000 328 -0.4346 1.00000 329 -0.3975 1.00000 330 -0.3922 1.00000 331 -0.3901 1.00000 332 -0.3857 1.00001 333 -0.3821 1.00001 334 -0.3810 1.00001 335 -0.3742 1.00003 336 -0.3715 1.00004 337 -0.3676 1.00006 338 -0.3648 1.00008 339 -0.3591 1.00015 340 -0.3446 1.00065 341 -0.3398 1.00101 342 -0.3213 1.00460 343 -0.2847 1.03073 344 -0.1022 -0.00367 345 -0.0985 -0.00274 346 -0.0935 -0.00182 347 -0.0910 -0.00147 348 -0.0856 -0.00091 349 -0.0811 -0.00059 350 -0.0494 -0.00002 351 -0.0446 -0.00001 352 -0.0411 -0.00001 353 0.2404 -0.00000 354 0.2417 -0.00000 355 0.2483 -0.00000 356 0.2519 -0.00000 357 0.2540 -0.00000 358 0.2573 -0.00000 359 0.4699 -0.00000 360 0.4733 -0.00000 361 0.4787 -0.00000 362 0.4818 -0.00000 363 0.4839 -0.00000 364 0.4863 -0.00000 365 0.5880 -0.00000 366 0.6128 -0.00000 367 0.6289 -0.00000 368 1.0051 -0.00000 369 1.0312 -0.00000 370 1.1039 -0.00000 371 1.4723 0.00000 372 1.5155 0.00000 373 1.5221 0.00000 374 1.5275 0.00000 375 1.5446 0.00000 376 1.5962 0.00000 377 2.0224 0.00000 378 2.5545 0.00000 379 2.5794 0.00000 380 2.6234 0.00000 381 2.6925 0.00000 382 2.7281 0.00000 383 2.7900 0.00000 384 3.0903 0.00000 385 3.0929 0.00000 386 3.0997 0.00000 387 3.5603 0.00000 388 3.5696 0.00000 389 3.5755 0.00000 390 3.7353 0.00000 391 3.7943 0.00000 392 3.8081 0.00000 393 3.8200 0.00000 394 3.8471 0.00000 395 3.8768 0.00000 396 4.0269 0.00000 397 4.0389 0.00000 398 4.0622 0.00000 399 4.2575 0.00000 400 4.4364 0.00000 401 4.4423 0.00000 402 4.4621 0.00000 403 4.6918 0.00000 404 4.7365 0.00000 405 4.7442 0.00000 406 4.9552 0.00000 407 5.0725 0.00000 408 5.2371 0.00000 409 5.3458 0.00000 410 5.3918 0.00000 411 5.4387 0.00000 412 5.4980 0.00000 413 5.6721 0.00000 414 5.7190 0.00000 415 5.7492 0.00000 416 5.7670 0.00000 417 5.8575 0.00000 418 5.8885 0.00000 419 5.9021 0.00000 420 5.9920 0.00000 421 6.0240 0.00000 422 6.0391 0.00000 423 6.0798 0.00000 424 6.1888 0.00000 425 6.2518 0.00000 426 6.3253 0.00000 427 6.3491 0.00000 428 6.4141 0.00000 429 6.4442 0.00000 430 6.4596 0.00000 431 6.4740 0.00000 432 6.4906 0.00000 433 6.5254 0.00000 434 6.5580 0.00000 435 6.6241 0.00000 436 6.6507 0.00000 437 6.7158 0.00000 438 6.8021 0.00000 439 6.8546 0.00000 440 6.9430 0.00000 441 7.0032 0.00000 442 7.0466 0.00000 443 7.2447 0.00000 444 7.2774 0.00000 445 7.3352 0.00000 446 7.3808 0.00000 447 7.4758 0.00000 448 7.5412 0.00000 Fermi energy: -0.2132848111 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4277 1.00000 2 -20.9339 1.00000 3 -20.8093 1.00000 4 -20.1633 1.00000 5 -11.7929 1.00000 6 -9.8162 1.00000 7 -9.5312 1.00000 8 -8.5785 1.00000 9 -8.4496 1.00000 10 -7.9785 1.00000 11 -7.9754 1.00000 12 -7.9734 1.00000 13 -7.9726 1.00000 14 -7.9695 1.00000 15 -7.9660 1.00000 16 -7.3467 1.00000 17 -7.2908 1.00000 18 -7.1156 1.00000 19 -7.0456 1.00000 20 -7.0430 1.00000 21 -7.0385 1.00000 22 -6.9028 1.00000 23 -6.9022 1.00000 24 -6.9003 1.00000 25 -6.8978 1.00000 26 -6.8941 1.00000 27 -6.8857 1.00000 28 -6.8827 1.00000 29 -6.8794 1.00000 30 -6.8767 1.00000 31 -6.7980 1.00000 32 -6.4480 1.00000 33 -6.4396 1.00000 34 -6.4388 1.00000 35 -6.4363 1.00000 36 -6.1534 1.00000 37 -6.1399 1.00000 38 -6.1394 1.00000 39 -6.1367 1.00000 40 -6.1343 1.00000 41 -6.1314 1.00000 42 -6.1294 1.00000 43 -6.1272 1.00000 44 -6.1268 1.00000 45 -6.1247 1.00000 46 -6.1230 1.00000 47 -6.1203 1.00000 48 -6.1190 1.00000 49 -6.1166 1.00000 50 -6.1133 1.00000 51 -6.0340 1.00000 52 -6.0308 1.00000 53 -6.0285 1.00000 54 -5.9750 1.00000 55 -5.9715 1.00000 56 -5.9700 1.00000 57 -5.9677 1.00000 58 -5.9659 1.00000 59 -5.9635 1.00000 60 -5.8038 1.00000 61 -5.7787 1.00000 62 -5.7746 1.00000 63 -5.7714 1.00000 64 -5.7677 1.00000 65 -5.7649 1.00000 66 -5.6545 1.00000 67 -5.6521 1.00000 68 -5.6476 1.00000 69 -5.6458 1.00000 70 -5.6440 1.00000 71 -5.6423 1.00000 72 -5.3658 1.00000 73 -5.3093 1.00000 74 -5.3013 1.00000 75 -5.2991 1.00000 76 -5.2967 1.00000 77 -5.2942 1.00000 78 -5.2831 1.00000 79 -5.2238 1.00000 80 -5.2068 1.00000 81 -5.2037 1.00000 82 -5.1659 1.00000 83 -5.1492 1.00000 84 -5.1387 1.00000 85 -5.1344 1.00000 86 -5.1320 1.00000 87 -5.1159 1.00000 88 -5.1020 1.00000 89 -5.0992 1.00000 90 -5.0940 1.00000 91 -5.0936 1.00000 92 -5.0922 1.00000 93 -5.0852 1.00000 94 -5.0670 1.00000 95 -4.6998 1.00000 96 -4.6949 1.00000 97 -4.6893 1.00000 98 -4.6835 1.00000 99 -4.6815 1.00000 100 -4.6772 1.00000 101 -4.6389 1.00000 102 -4.6341 1.00000 103 -4.6296 1.00000 104 -4.6282 1.00000 105 -4.6265 1.00000 106 -4.6241 1.00000 107 -4.6236 1.00000 108 -4.6222 1.00000 109 -4.6203 1.00000 110 -4.6188 1.00000 111 -4.6139 1.00000 112 -4.5996 1.00000 113 -4.5025 1.00000 114 -4.4958 1.00000 115 -4.4913 1.00000 116 -4.4909 1.00000 117 -4.4880 1.00000 118 -4.4866 1.00000 119 -4.2385 1.00000 120 -4.2339 1.00000 121 -4.2091 1.00000 122 -4.2062 1.00000 123 -4.2002 1.00000 124 -4.1929 1.00000 125 -4.1906 1.00000 126 -4.1866 1.00000 127 -4.1838 1.00000 128 -4.1180 1.00000 129 -4.1164 1.00000 130 -4.1133 1.00000 131 -4.0747 1.00000 132 -4.0575 1.00000 133 -4.0521 1.00000 134 -4.0448 1.00000 135 -4.0414 1.00000 136 -4.0352 1.00000 137 -4.0338 1.00000 138 -3.9972 1.00000 139 -3.9030 1.00000 140 -3.8980 1.00000 141 -3.8967 1.00000 142 -3.8937 1.00000 143 -3.8881 1.00000 144 -3.8854 1.00000 145 -3.8789 1.00000 146 -3.8787 1.00000 147 -3.8562 1.00000 148 -3.7677 1.00000 149 -3.7659 1.00000 150 -3.6764 1.00000 151 -3.6691 1.00000 152 -3.6647 1.00000 153 -3.6616 1.00000 154 -3.6577 1.00000 155 -3.6541 1.00000 156 -3.5984 1.00000 157 -3.5746 1.00000 158 -3.5682 1.00000 159 -3.5653 1.00000 160 -3.4194 1.00000 161 -3.4123 1.00000 162 -3.4080 1.00000 163 -3.4065 1.00000 164 -3.4026 1.00000 165 -3.4016 1.00000 166 -3.3545 1.00000 167 -3.3065 1.00000 168 -3.3058 1.00000 169 -3.2996 1.00000 170 -3.2952 1.00000 171 -3.2899 1.00000 172 -3.2853 1.00000 173 -3.2650 1.00000 174 -3.2583 1.00000 175 -3.2383 1.00000 176 -3.2335 1.00000 177 -3.2227 1.00000 178 -3.2187 1.00000 179 -3.2155 1.00000 180 -3.2124 1.00000 181 -3.2117 1.00000 182 -3.2085 1.00000 183 -3.2064 1.00000 184 -3.2045 1.00000 185 -3.2024 1.00000 186 -3.2008 1.00000 187 -3.1977 1.00000 188 -3.1941 1.00000 189 -3.1929 1.00000 190 -3.1880 1.00000 191 -3.1850 1.00000 192 -3.1832 1.00000 193 -3.1735 1.00000 194 -3.1244 1.00000 195 -3.0818 1.00000 196 -3.0767 1.00000 197 -3.0705 1.00000 198 -3.0678 1.00000 199 -3.0640 1.00000 200 -3.0428 1.00000 201 -3.0311 1.00000 202 -3.0161 1.00000 203 -3.0107 1.00000 204 -3.0003 1.00000 205 -2.9972 1.00000 206 -2.9800 1.00000 207 -2.9499 1.00000 208 -2.9339 1.00000 209 -2.9163 1.00000 210 -2.9129 1.00000 211 -2.9056 1.00000 212 -2.8882 1.00000 213 -2.8842 1.00000 214 -2.8773 1.00000 215 -2.8764 1.00000 216 -2.8177 1.00000 217 -2.6288 1.00000 218 -2.5121 1.00000 219 -2.5091 1.00000 220 -2.5083 1.00000 221 -2.5016 1.00000 222 -2.4980 1.00000 223 -2.4977 1.00000 224 -2.4948 1.00000 225 -2.4458 1.00000 226 -2.4419 1.00000 227 -2.4382 1.00000 228 -2.4370 1.00000 229 -2.4334 1.00000 230 -2.4271 1.00000 231 -2.3857 1.00000 232 -2.3799 1.00000 233 -2.3750 1.00000 234 -2.3220 1.00000 235 -2.3062 1.00000 236 -2.2885 1.00000 237 -2.2384 1.00000 238 -2.2334 1.00000 239 -2.2326 1.00000 240 -2.2284 1.00000 241 -2.2270 1.00000 242 -2.2230 1.00000 243 -2.1528 1.00000 244 -2.1440 1.00000 245 -2.1412 1.00000 246 -2.1339 1.00000 247 -2.1053 1.00000 248 -2.0285 1.00000 249 -1.8627 1.00000 250 -1.8530 1.00000 251 -1.8456 1.00000 252 -1.8421 1.00000 253 -1.8409 1.00000 254 -1.8366 1.00000 255 -1.8008 1.00000 256 -1.7848 1.00000 257 -1.7665 1.00000 258 -1.7629 1.00000 259 -1.7591 1.00000 260 -1.7561 1.00000 261 -1.7553 1.00000 262 -1.7506 1.00000 263 -1.7283 1.00000 264 -1.7266 1.00000 265 -1.7234 1.00000 266 -1.7203 1.00000 267 -1.7182 1.00000 268 -1.7137 1.00000 269 -1.5577 1.00000 270 -1.5521 1.00000 271 -1.5474 1.00000 272 -1.5415 1.00000 273 -1.5394 1.00000 274 -1.5383 1.00000 275 -1.5019 1.00000 276 -1.4838 1.00000 277 -1.4809 1.00000 278 -1.4753 1.00000 279 -1.4659 1.00000 280 -1.4394 1.00000 281 -1.4350 1.00000 282 -1.4269 1.00000 283 -1.4260 1.00000 284 -1.4211 1.00000 285 -1.4050 1.00000 286 -1.3936 1.00000 287 -1.3906 1.00000 288 -1.2973 1.00000 289 -1.2775 1.00000 290 -1.2719 1.00000 291 -1.2699 1.00000 292 -1.2643 1.00000 293 -1.2588 1.00000 294 -1.2540 1.00000 295 -1.1581 1.00000 296 -1.1554 1.00000 297 -1.1523 1.00000 298 -0.9792 1.00000 299 -0.9719 1.00000 300 -0.9489 1.00000 301 -0.7527 1.00000 302 -0.7491 1.00000 303 -0.7462 1.00000 304 -0.7459 1.00000 305 -0.7423 1.00000 306 -0.7413 1.00000 307 -0.6818 1.00000 308 -0.6782 1.00000 309 -0.6051 1.00000 310 -0.5566 1.00000 311 -0.5498 1.00000 312 -0.5462 1.00000 313 -0.5436 1.00000 314 -0.5294 1.00000 315 -0.4990 1.00000 316 -0.4331 1.00000 317 -0.4208 1.00000 318 -0.4032 1.00000 319 -0.3452 1.00061 320 -0.3440 1.00068 321 -0.3427 1.00077 322 -0.2382 0.86906 323 -0.2274 0.72862 324 -0.1821 0.06969 325 -0.1814 0.06347 326 -0.1763 0.02705 327 -0.1760 0.02492 328 -0.1726 0.00676 329 -0.1691 -0.00839 330 -0.1682 -0.01171 331 -0.1662 -0.01798 332 -0.1650 -0.02114 333 -0.1584 -0.03257 334 -0.1566 -0.03405 335 -0.1515 -0.03544 336 -0.1133 -0.00800 337 -0.1126 -0.00766 338 -0.1098 -0.00636 339 0.0251 -0.00000 340 0.0477 -0.00000 341 0.0546 -0.00000 342 0.0641 -0.00000 343 0.0661 -0.00000 344 0.0683 -0.00000 345 0.0695 -0.00000 346 0.0795 -0.00000 347 0.0847 -0.00000 348 0.0882 -0.00000 349 0.0910 -0.00000 350 0.0927 -0.00000 351 0.0948 -0.00000 352 0.0973 -0.00000 353 0.1657 -0.00000 354 0.3725 -0.00000 355 0.3744 -0.00000 356 0.3754 -0.00000 357 0.4001 -0.00000 358 0.4003 -0.00000 359 0.4018 -0.00000 360 0.4571 -0.00000 361 0.7314 -0.00000 362 0.7411 -0.00000 363 0.7622 -0.00000 364 1.8268 0.00000 365 1.8539 0.00000 366 1.8554 0.00000 367 1.8554 0.00000 368 1.8569 0.00000 369 1.8581 0.00000 370 1.8815 0.00000 371 2.1259 0.00000 372 2.1547 0.00000 373 2.1660 0.00000 374 2.1695 0.00000 375 2.1799 0.00000 376 2.1868 0.00000 377 2.2092 0.00000 378 2.2377 0.00000 379 2.3265 0.00000 380 2.3826 0.00000 381 2.3922 0.00000 382 2.3946 0.00000 383 2.3964 0.00000 384 2.4362 0.00000 385 2.4589 0.00000 386 2.5204 0.00000 387 2.5303 0.00000 388 2.5378 0.00000 389 2.8649 0.00000 390 2.8707 0.00000 391 2.8832 0.00000 392 3.4641 0.00000 393 3.4972 0.00000 394 3.5018 0.00000 395 3.5195 0.00000 396 3.5418 0.00000 397 3.5743 0.00000 398 4.2153 0.00000 399 4.3622 0.00000 400 4.4368 0.00000 401 4.4737 0.00000 402 4.4996 0.00000 403 4.5221 0.00000 404 4.6190 0.00000 405 4.7906 0.00000 406 5.1529 0.00000 407 5.2593 0.00000 408 5.3309 0.00000 409 5.3513 0.00000 410 5.3776 0.00000 411 5.3875 0.00000 412 5.4226 0.00000 413 5.4464 0.00000 414 5.6559 0.00000 415 5.7602 0.00000 416 5.8147 0.00000 417 5.8283 0.00000 418 5.8877 0.00000 419 5.9307 0.00000 420 5.9530 0.00000 421 6.0731 0.00000 422 6.2025 0.00000 423 6.2762 0.00000 424 6.2929 0.00000 425 6.3539 0.00000 426 6.3967 0.00000 427 6.4077 0.00000 428 6.4585 0.00000 429 6.4877 0.00000 430 6.5541 0.00000 431 6.7999 0.00000 432 6.8307 0.00000 433 6.8576 0.00000 434 6.8924 0.00000 435 6.9266 0.00000 436 6.9869 0.00000 437 7.1363 0.00000 438 7.1927 0.00000 439 7.2193 0.00000 440 7.3146 0.00000 441 7.4218 0.00000 442 7.4727 0.00000 443 7.5244 0.00000 444 7.5891 0.00000 445 7.6057 0.00000 446 7.6178 0.00000 447 7.6454 0.00000 448 7.6692 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.4276 1.00000 2 -20.9339 1.00000 3 -20.8092 1.00000 4 -20.1632 1.00000 5 -11.7928 1.00000 6 -9.5850 1.00000 7 -9.5189 1.00000 8 -8.8894 1.00000 9 -8.5781 1.00000 10 -8.2790 1.00000 11 -8.2777 1.00000 12 -8.2100 1.00000 13 -7.5739 1.00000 14 -7.3900 1.00000 15 -7.3882 1.00000 16 -7.2605 1.00000 17 -7.1445 1.00000 18 -7.0770 1.00000 19 -7.0588 1.00000 20 -7.0533 1.00000 21 -7.0482 1.00000 22 -7.0367 1.00000 23 -6.8760 1.00000 24 -6.8720 1.00000 25 -6.8208 1.00000 26 -6.8077 1.00000 27 -6.7158 1.00000 28 -6.7144 1.00000 29 -6.6784 1.00000 30 -6.6497 1.00000 31 -6.6468 1.00000 32 -6.5494 1.00000 33 -6.5449 1.00000 34 -6.5229 1.00000 35 -6.4547 1.00000 36 -6.4320 1.00000 37 -6.4305 1.00000 38 -6.3924 1.00000 39 -6.3258 1.00000 40 -6.3156 1.00000 41 -6.3136 1.00000 42 -6.2888 1.00000 43 -6.2850 1.00000 44 -6.1799 1.00000 45 -6.1743 1.00000 46 -6.1626 1.00000 47 -6.1244 1.00000 48 -6.0726 1.00000 49 -6.0650 1.00000 50 -6.0033 1.00000 51 -6.0014 1.00000 52 -5.9764 1.00000 53 -5.9723 1.00000 54 -5.9533 1.00000 55 -5.9491 1.00000 56 -5.9374 1.00000 57 -5.9258 1.00000 58 -5.9132 1.00000 59 -5.9117 1.00000 60 -5.9041 1.00000 61 -5.8990 1.00000 62 -5.8949 1.00000 63 -5.8915 1.00000 64 -5.8160 1.00000 65 -5.8140 1.00000 66 -5.7443 1.00000 67 -5.7411 1.00000 68 -5.6846 1.00000 69 -5.6551 1.00000 70 -5.6442 1.00000 71 -5.5735 1.00000 72 -5.5658 1.00000 73 -5.5563 1.00000 74 -5.5515 1.00000 75 -5.4861 1.00000 76 -5.4842 1.00000 77 -5.3732 1.00000 78 -5.3621 1.00000 79 -5.3067 1.00000 80 -5.2734 1.00000 81 -5.2456 1.00000 82 -5.1926 1.00000 83 -5.1851 1.00000 84 -5.1563 1.00000 85 -5.1365 1.00000 86 -5.1250 1.00000 87 -5.0952 1.00000 88 -5.0344 1.00000 89 -5.0242 1.00000 90 -5.0109 1.00000 91 -5.0049 1.00000 92 -4.9666 1.00000 93 -4.9618 1.00000 94 -4.9420 1.00000 95 -4.9268 1.00000 96 -4.8993 1.00000 97 -4.8428 1.00000 98 -4.8395 1.00000 99 -4.7838 1.00000 100 -4.7772 1.00000 101 -4.7371 1.00000 102 -4.7343 1.00000 103 -4.7123 1.00000 104 -4.7054 1.00000 105 -4.6962 1.00000 106 -4.6641 1.00000 107 -4.6606 1.00000 108 -4.5851 1.00000 109 -4.5831 1.00000 110 -4.5550 1.00000 111 -4.5389 1.00000 112 -4.5174 1.00000 113 -4.5132 1.00000 114 -4.4664 1.00000 115 -4.4631 1.00000 116 -4.4310 1.00000 117 -4.3363 1.00000 118 -4.3274 1.00000 119 -4.3202 1.00000 120 -4.2878 1.00000 121 -4.2815 1.00000 122 -4.2219 1.00000 123 -4.2125 1.00000 124 -4.1457 1.00000 125 -4.1295 1.00000 126 -4.1234 1.00000 127 -4.1206 1.00000 128 -4.0936 1.00000 129 -4.0909 1.00000 130 -4.0448 1.00000 131 -4.0244 1.00000 132 -4.0176 1.00000 133 -4.0135 1.00000 134 -4.0060 1.00000 135 -3.9762 1.00000 136 -3.9674 1.00000 137 -3.9459 1.00000 138 -3.9349 1.00000 139 -3.9179 1.00000 140 -3.9082 1.00000 141 -3.8948 1.00000 142 -3.8898 1.00000 143 -3.8568 1.00000 144 -3.8309 1.00000 145 -3.8013 1.00000 146 -3.7341 1.00000 147 -3.7276 1.00000 148 -3.7153 1.00000 149 -3.7123 1.00000 150 -3.7042 1.00000 151 -3.6970 1.00000 152 -3.6740 1.00000 153 -3.6557 1.00000 154 -3.6268 1.00000 155 -3.6152 1.00000 156 -3.6057 1.00000 157 -3.5875 1.00000 158 -3.5792 1.00000 159 -3.5540 1.00000 160 -3.5438 1.00000 161 -3.5128 1.00000 162 -3.5068 1.00000 163 -3.5018 1.00000 164 -3.4943 1.00000 165 -3.4907 1.00000 166 -3.4685 1.00000 167 -3.4511 1.00000 168 -3.4422 1.00000 169 -3.4339 1.00000 170 -3.3906 1.00000 171 -3.3822 1.00000 172 -3.3735 1.00000 173 -3.3587 1.00000 174 -3.3486 1.00000 175 -3.3401 1.00000 176 -3.3312 1.00000 177 -3.3187 1.00000 178 -3.3060 1.00000 179 -3.3011 1.00000 180 -3.2895 1.00000 181 -3.2599 1.00000 182 -3.2284 1.00000 183 -3.2189 1.00000 184 -3.2088 1.00000 185 -3.1944 1.00000 186 -3.1836 1.00000 187 -3.1807 1.00000 188 -3.1659 1.00000 189 -3.1538 1.00000 190 -3.1439 1.00000 191 -3.1389 1.00000 192 -3.1370 1.00000 193 -3.1228 1.00000 194 -3.1133 1.00000 195 -3.1080 1.00000 196 -3.1052 1.00000 197 -3.0767 1.00000 198 -3.0379 1.00000 199 -3.0342 1.00000 200 -2.9743 1.00000 201 -2.9395 1.00000 202 -2.9257 1.00000 203 -2.9007 1.00000 204 -2.8544 1.00000 205 -2.8442 1.00000 206 -2.8358 1.00000 207 -2.8221 1.00000 208 -2.8105 1.00000 209 -2.7759 1.00000 210 -2.7255 1.00000 211 -2.7215 1.00000 212 -2.7163 1.00000 213 -2.7072 1.00000 214 -2.6862 1.00000 215 -2.6022 1.00000 216 -2.5635 1.00000 217 -2.5521 1.00000 218 -2.5462 1.00000 219 -2.5336 1.00000 220 -2.5075 1.00000 221 -2.4841 1.00000 222 -2.3924 1.00000 223 -2.3848 1.00000 224 -2.3820 1.00000 225 -2.3796 1.00000 226 -2.3755 1.00000 227 -2.3725 1.00000 228 -2.3674 1.00000 229 -2.3489 1.00000 230 -2.3451 1.00000 231 -2.3414 1.00000 232 -2.3311 1.00000 233 -2.3082 1.00000 234 -2.2873 1.00000 235 -2.2727 1.00000 236 -2.2663 1.00000 237 -2.2469 1.00000 238 -2.1798 1.00000 239 -2.1778 1.00000 240 -2.1627 1.00000 241 -2.1555 1.00000 242 -2.1192 1.00000 243 -2.1104 1.00000 244 -2.0837 1.00000 245 -2.0365 1.00000 246 -1.9966 1.00000 247 -1.9721 1.00000 248 -1.9478 1.00000 249 -1.9334 1.00000 250 -1.9234 1.00000 251 -1.9051 1.00000 252 -1.8946 1.00000 253 -1.8143 1.00000 254 -1.8041 1.00000 255 -1.7909 1.00000 256 -1.7596 1.00000 257 -1.7165 1.00000 258 -1.7142 1.00000 259 -1.6257 1.00000 260 -1.6097 1.00000 261 -1.6045 1.00000 262 -1.5826 1.00000 263 -1.5785 1.00000 264 -1.5646 1.00000 265 -1.5612 1.00000 266 -1.5189 1.00000 267 -1.5089 1.00000 268 -1.4397 1.00000 269 -1.4193 1.00000 270 -1.4016 1.00000 271 -1.3976 1.00000 272 -1.3928 1.00000 273 -1.3828 1.00000 274 -1.3488 1.00000 275 -1.3336 1.00000 276 -1.3232 1.00000 277 -1.3174 1.00000 278 -1.3119 1.00000 279 -1.3081 1.00000 280 -1.2968 1.00000 281 -1.2759 1.00000 282 -1.2692 1.00000 283 -1.2561 1.00000 284 -1.2279 1.00000 285 -1.2169 1.00000 286 -1.1893 1.00000 287 -1.1827 1.00000 288 -1.1592 1.00000 289 -1.1468 1.00000 290 -1.1115 1.00000 291 -1.1055 1.00000 292 -1.0638 1.00000 293 -1.0468 1.00000 294 -1.0462 1.00000 295 -1.0428 1.00000 296 -1.0336 1.00000 297 -1.0069 1.00000 298 -0.8855 1.00000 299 -0.8806 1.00000 300 -0.8420 1.00000 301 -0.8301 1.00000 302 -0.8232 1.00000 303 -0.8172 1.00000 304 -0.7896 1.00000 305 -0.7701 1.00000 306 -0.7594 1.00000 307 -0.7134 1.00000 308 -0.7048 1.00000 309 -0.6871 1.00000 310 -0.6574 1.00000 311 -0.6419 1.00000 312 -0.6383 1.00000 313 -0.6291 1.00000 314 -0.5890 1.00000 315 -0.5772 1.00000 316 -0.5741 1.00000 317 -0.5309 1.00000 318 -0.5252 1.00000 319 -0.5181 1.00000 320 -0.5092 1.00000 321 -0.4616 1.00000 322 -0.4563 1.00000 323 -0.4239 1.00000 324 -0.4218 1.00000 325 -0.4019 1.00000 326 -0.3969 1.00000 327 -0.3941 1.00000 328 -0.3801 1.00001 329 -0.3780 1.00002 330 -0.3468 1.00053 331 -0.3413 1.00088 332 -0.3320 1.00199 333 -0.3302 1.00232 334 -0.3277 1.00283 335 -0.3148 1.00724 336 -0.3055 1.01277 337 -0.2226 0.65544 338 -0.2048 0.35907 339 -0.2014 0.30469 340 -0.1971 0.24162 341 -0.1482 -0.03464 342 -0.1431 -0.03167 343 -0.1368 -0.02633 344 -0.1292 -0.01939 345 -0.1276 -0.01791 346 -0.1245 -0.01541 347 -0.0983 -0.00270 348 -0.0958 -0.00221 349 0.0233 -0.00000 350 0.0599 -0.00000 351 0.0648 -0.00000 352 0.0909 -0.00000 353 0.0931 -0.00000 354 0.1209 -0.00000 355 0.1244 -0.00000 356 0.1366 -0.00000 357 0.3305 -0.00000 358 0.4428 -0.00000 359 0.4635 -0.00000 360 0.4655 -0.00000 361 0.5625 -0.00000 362 0.5984 -0.00000 363 0.6452 -0.00000 364 0.6534 -0.00000 365 0.7018 -0.00000 366 1.2738 0.00000 367 1.3982 0.00000 368 1.4075 0.00000 369 1.4822 0.00000 370 1.5646 0.00000 371 1.6642 0.00000 372 1.6956 0.00000 373 1.7695 0.00000 374 1.7740 0.00000 375 1.8668 0.00000 376 1.9215 0.00000 377 2.0188 0.00000 378 2.1084 0.00000 379 2.1328 0.00000 380 2.2912 0.00000 381 2.3009 0.00000 382 2.7422 0.00000 383 2.7692 0.00000 384 2.7912 0.00000 385 2.8291 0.00000 386 3.0057 0.00000 387 3.0776 0.00000 388 3.3177 0.00000 389 3.3209 0.00000 390 3.3490 0.00000 391 3.3738 0.00000 392 3.7603 0.00000 393 3.8155 0.00000 394 3.9554 0.00000 395 3.9866 0.00000 396 4.0383 0.00000 397 4.0958 0.00000 398 4.1173 0.00000 399 4.2276 0.00000 400 4.2508 0.00000 401 4.2904 0.00000 402 4.9288 0.00000 403 5.0411 0.00000 404 5.0535 0.00000 405 5.1256 0.00000 406 5.2217 0.00000 407 5.2611 0.00000 408 5.3825 0.00000 409 5.4137 0.00000 410 5.4407 0.00000 411 5.4527 0.00000 412 5.5190 0.00000 413 5.5712 0.00000 414 5.7351 0.00000 415 5.7596 0.00000 416 5.8367 0.00000 417 5.8771 0.00000 418 5.9229 0.00000 419 5.9597 0.00000 420 5.9809 0.00000 421 5.9861 0.00000 422 6.0021 0.00000 423 6.0189 0.00000 424 6.0448 0.00000 425 6.0770 0.00000 426 6.0930 0.00000 427 6.2666 0.00000 428 6.3320 0.00000 429 6.4489 0.00000 430 6.5100 0.00000 431 6.5690 0.00000 432 6.6203 0.00000 433 6.6550 0.00000 434 6.7178 0.00000 435 6.7624 0.00000 436 6.7845 0.00000 437 6.8079 0.00000 438 6.8377 0.00000 439 6.8473 0.00000 440 6.9066 0.00000 441 6.9187 0.00000 442 6.9529 0.00000 443 6.9710 0.00000 444 7.0995 0.00000 445 7.1750 0.00000 446 7.2733 0.00000 447 7.3480 0.00000 448 7.3563 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4276 1.00000 2 -20.9339 1.00000 3 -20.8092 1.00000 4 -20.1633 1.00000 5 -11.7928 1.00000 6 -9.5851 1.00000 7 -9.5188 1.00000 8 -8.8889 1.00000 9 -8.5790 1.00000 10 -8.2793 1.00000 11 -8.2765 1.00000 12 -8.2103 1.00000 13 -7.5743 1.00000 14 -7.3900 1.00000 15 -7.3881 1.00000 16 -7.2610 1.00000 17 -7.1462 1.00000 18 -7.0791 1.00000 19 -7.0593 1.00000 20 -7.0496 1.00000 21 -7.0463 1.00000 22 -7.0360 1.00000 23 -6.8748 1.00000 24 -6.8722 1.00000 25 -6.8219 1.00000 26 -6.8073 1.00000 27 -6.7151 1.00000 28 -6.7145 1.00000 29 -6.6764 1.00000 30 -6.6498 1.00000 31 -6.6481 1.00000 32 -6.5504 1.00000 33 -6.5477 1.00000 34 -6.5216 1.00000 35 -6.4540 1.00000 36 -6.4320 1.00000 37 -6.4309 1.00000 38 -6.3913 1.00000 39 -6.3276 1.00000 40 -6.3141 1.00000 41 -6.3130 1.00000 42 -6.2878 1.00000 43 -6.2857 1.00000 44 -6.1792 1.00000 45 -6.1749 1.00000 46 -6.1602 1.00000 47 -6.1204 1.00000 48 -6.0756 1.00000 49 -6.0637 1.00000 50 -6.0063 1.00000 51 -6.0034 1.00000 52 -5.9791 1.00000 53 -5.9738 1.00000 54 -5.9557 1.00000 55 -5.9494 1.00000 56 -5.9345 1.00000 57 -5.9242 1.00000 58 -5.9138 1.00000 59 -5.9118 1.00000 60 -5.9059 1.00000 61 -5.8972 1.00000 62 -5.8932 1.00000 63 -5.8919 1.00000 64 -5.8197 1.00000 65 -5.8137 1.00000 66 -5.7442 1.00000 67 -5.7424 1.00000 68 -5.6796 1.00000 69 -5.6561 1.00000 70 -5.6447 1.00000 71 -5.5759 1.00000 72 -5.5669 1.00000 73 -5.5554 1.00000 74 -5.5527 1.00000 75 -5.4866 1.00000 76 -5.4840 1.00000 77 -5.3843 1.00000 78 -5.3638 1.00000 79 -5.3105 1.00000 80 -5.2509 1.00000 81 -5.2373 1.00000 82 -5.2070 1.00000 83 -5.1836 1.00000 84 -5.1684 1.00000 85 -5.1360 1.00000 86 -5.1311 1.00000 87 -5.0890 1.00000 88 -5.0330 1.00000 89 -5.0202 1.00000 90 -5.0084 1.00000 91 -4.9990 1.00000 92 -4.9654 1.00000 93 -4.9635 1.00000 94 -4.9397 1.00000 95 -4.9348 1.00000 96 -4.8920 1.00000 97 -4.8424 1.00000 98 -4.8393 1.00000 99 -4.7834 1.00000 100 -4.7789 1.00000 101 -4.7365 1.00000 102 -4.7331 1.00000 103 -4.7111 1.00000 104 -4.7035 1.00000 105 -4.7019 1.00000 106 -4.6616 1.00000 107 -4.6571 1.00000 108 -4.5862 1.00000 109 -4.5820 1.00000 110 -4.5525 1.00000 111 -4.5477 1.00000 112 -4.5177 1.00000 113 -4.5124 1.00000 114 -4.4664 1.00000 115 -4.4632 1.00000 116 -4.4309 1.00000 117 -4.3312 1.00000 118 -4.3271 1.00000 119 -4.3239 1.00000 120 -4.2854 1.00000 121 -4.2827 1.00000 122 -4.2241 1.00000 123 -4.2124 1.00000 124 -4.1474 1.00000 125 -4.1293 1.00000 126 -4.1260 1.00000 127 -4.1231 1.00000 128 -4.0892 1.00000 129 -4.0864 1.00000 130 -4.0423 1.00000 131 -4.0308 1.00000 132 -4.0178 1.00000 133 -4.0141 1.00000 134 -4.0095 1.00000 135 -3.9842 1.00000 136 -3.9698 1.00000 137 -3.9443 1.00000 138 -3.9330 1.00000 139 -3.9182 1.00000 140 -3.8976 1.00000 141 -3.8916 1.00000 142 -3.8847 1.00000 143 -3.8520 1.00000 144 -3.8291 1.00000 145 -3.8066 1.00000 146 -3.7292 1.00000 147 -3.7259 1.00000 148 -3.7187 1.00000 149 -3.7137 1.00000 150 -3.7056 1.00000 151 -3.6975 1.00000 152 -3.6754 1.00000 153 -3.6587 1.00000 154 -3.6265 1.00000 155 -3.6165 1.00000 156 -3.6042 1.00000 157 -3.5840 1.00000 158 -3.5763 1.00000 159 -3.5573 1.00000 160 -3.5410 1.00000 161 -3.5096 1.00000 162 -3.5060 1.00000 163 -3.5005 1.00000 164 -3.4956 1.00000 165 -3.4847 1.00000 166 -3.4682 1.00000 167 -3.4525 1.00000 168 -3.4416 1.00000 169 -3.4280 1.00000 170 -3.3875 1.00000 171 -3.3803 1.00000 172 -3.3729 1.00000 173 -3.3592 1.00000 174 -3.3459 1.00000 175 -3.3380 1.00000 176 -3.3323 1.00000 177 -3.3188 1.00000 178 -3.3051 1.00000 179 -3.3001 1.00000 180 -3.2843 1.00000 181 -3.2554 1.00000 182 -3.2250 1.00000 183 -3.2201 1.00000 184 -3.2139 1.00000 185 -3.1970 1.00000 186 -3.1837 1.00000 187 -3.1742 1.00000 188 -3.1652 1.00000 189 -3.1530 1.00000 190 -3.1457 1.00000 191 -3.1431 1.00000 192 -3.1396 1.00000 193 -3.1346 1.00000 194 -3.1162 1.00000 195 -3.1073 1.00000 196 -3.1015 1.00000 197 -3.0796 1.00000 198 -3.0518 1.00000 199 -3.0376 1.00000 200 -2.9740 1.00000 201 -2.9406 1.00000 202 -2.9218 1.00000 203 -2.9074 1.00000 204 -2.8539 1.00000 205 -2.8468 1.00000 206 -2.8345 1.00000 207 -2.8275 1.00000 208 -2.8118 1.00000 209 -2.7755 1.00000 210 -2.7326 1.00000 211 -2.7223 1.00000 212 -2.7178 1.00000 213 -2.7134 1.00000 214 -2.6691 1.00000 215 -2.5969 1.00000 216 -2.5603 1.00000 217 -2.5505 1.00000 218 -2.5436 1.00000 219 -2.5386 1.00000 220 -2.5259 1.00000 221 -2.4924 1.00000 222 -2.3891 1.00000 223 -2.3865 1.00000 224 -2.3825 1.00000 225 -2.3806 1.00000 226 -2.3746 1.00000 227 -2.3719 1.00000 228 -2.3676 1.00000 229 -2.3590 1.00000 230 -2.3450 1.00000 231 -2.3368 1.00000 232 -2.3215 1.00000 233 -2.3049 1.00000 234 -2.2799 1.00000 235 -2.2773 1.00000 236 -2.2649 1.00000 237 -2.2508 1.00000 238 -2.1758 1.00000 239 -2.1714 1.00000 240 -2.1674 1.00000 241 -2.1622 1.00000 242 -2.1208 1.00000 243 -2.1069 1.00000 244 -2.0765 1.00000 245 -2.0168 1.00000 246 -1.9956 1.00000 247 -1.9703 1.00000 248 -1.9568 1.00000 249 -1.9376 1.00000 250 -1.9212 1.00000 251 -1.9043 1.00000 252 -1.8969 1.00000 253 -1.8161 1.00000 254 -1.8076 1.00000 255 -1.7883 1.00000 256 -1.7777 1.00000 257 -1.7160 1.00000 258 -1.7126 1.00000 259 -1.6295 1.00000 260 -1.6108 1.00000 261 -1.6066 1.00000 262 -1.5829 1.00000 263 -1.5743 1.00000 264 -1.5642 1.00000 265 -1.5605 1.00000 266 -1.5193 1.00000 267 -1.5040 1.00000 268 -1.4336 1.00000 269 -1.4219 1.00000 270 -1.3990 1.00000 271 -1.3964 1.00000 272 -1.3892 1.00000 273 -1.3799 1.00000 274 -1.3494 1.00000 275 -1.3407 1.00000 276 -1.3216 1.00000 277 -1.3153 1.00000 278 -1.3138 1.00000 279 -1.3082 1.00000 280 -1.2977 1.00000 281 -1.2760 1.00000 282 -1.2700 1.00000 283 -1.2517 1.00000 284 -1.2420 1.00000 285 -1.2124 1.00000 286 -1.1929 1.00000 287 -1.1830 1.00000 288 -1.1607 1.00000 289 -1.1522 1.00000 290 -1.1114 1.00000 291 -1.1056 1.00000 292 -1.0637 1.00000 293 -1.0470 1.00000 294 -1.0461 1.00000 295 -1.0373 1.00000 296 -1.0319 1.00000 297 -1.0121 1.00000 298 -0.8857 1.00000 299 -0.8785 1.00000 300 -0.8448 1.00000 301 -0.8304 1.00000 302 -0.8227 1.00000 303 -0.8149 1.00000 304 -0.7759 1.00000 305 -0.7701 1.00000 306 -0.7625 1.00000 307 -0.7139 1.00000 308 -0.7046 1.00000 309 -0.6891 1.00000 310 -0.6521 1.00000 311 -0.6437 1.00000 312 -0.6382 1.00000 313 -0.6240 1.00000 314 -0.5895 1.00000 315 -0.5771 1.00000 316 -0.5739 1.00000 317 -0.5345 1.00000 318 -0.5217 1.00000 319 -0.5202 1.00000 320 -0.5071 1.00000 321 -0.4625 1.00000 322 -0.4567 1.00000 323 -0.4272 1.00000 324 -0.4218 1.00000 325 -0.3998 1.00000 326 -0.3977 1.00000 327 -0.3911 1.00000 328 -0.3809 1.00001 329 -0.3775 1.00002 330 -0.3476 1.00048 331 -0.3404 1.00096 332 -0.3352 1.00152 333 -0.3304 1.00227 334 -0.3244 1.00365 335 -0.3163 1.00653 336 -0.3041 1.01380 337 -0.2251 0.69361 338 -0.2061 0.37962 339 -0.2015 0.30636 340 -0.1976 0.24850 341 -0.1489 -0.03490 342 -0.1439 -0.03218 343 -0.1377 -0.02709 344 -0.1321 -0.02196 345 -0.1300 -0.02003 346 -0.1232 -0.01436 347 -0.0977 -0.00258 348 -0.0957 -0.00220 349 0.0286 -0.00000 350 0.0539 -0.00000 351 0.0653 -0.00000 352 0.0941 -0.00000 353 0.0960 -0.00000 354 0.1223 -0.00000 355 0.1261 -0.00000 356 0.1370 -0.00000 357 0.3281 -0.00000 358 0.4432 -0.00000 359 0.4636 -0.00000 360 0.4661 -0.00000 361 0.5703 -0.00000 362 0.5930 -0.00000 363 0.6474 -0.00000 364 0.6566 -0.00000 365 0.7059 -0.00000 366 1.2773 0.00000 367 1.3984 0.00000 368 1.4055 0.00000 369 1.4925 0.00000 370 1.5680 0.00000 371 1.6655 0.00000 372 1.6938 0.00000 373 1.7699 0.00000 374 1.7723 0.00000 375 1.8466 0.00000 376 1.9057 0.00000 377 2.0454 0.00000 378 2.0979 0.00000 379 2.1328 0.00000 380 2.2873 0.00000 381 2.2989 0.00000 382 2.7500 0.00000 383 2.7687 0.00000 384 2.7908 0.00000 385 2.8302 0.00000 386 2.9950 0.00000 387 3.0692 0.00000 388 3.3189 0.00000 389 3.3197 0.00000 390 3.3467 0.00000 391 3.3776 0.00000 392 3.7770 0.00000 393 3.7967 0.00000 394 3.9582 0.00000 395 3.9686 0.00000 396 4.0445 0.00000 397 4.0950 0.00000 398 4.1155 0.00000 399 4.2476 0.00000 400 4.2584 0.00000 401 4.3241 0.00000 402 4.8545 0.00000 403 5.0405 0.00000 404 5.0531 0.00000 405 5.1041 0.00000 406 5.2142 0.00000 407 5.2653 0.00000 408 5.3580 0.00000 409 5.4103 0.00000 410 5.4413 0.00000 411 5.4724 0.00000 412 5.5163 0.00000 413 5.6461 0.00000 414 5.7414 0.00000 415 5.7577 0.00000 416 5.8073 0.00000 417 5.9247 0.00000 418 5.9350 0.00000 419 5.9500 0.00000 420 5.9840 0.00000 421 5.9876 0.00000 422 5.9912 0.00000 423 6.0373 0.00000 424 6.0458 0.00000 425 6.0988 0.00000 426 6.1249 0.00000 427 6.1931 0.00000 428 6.3341 0.00000 429 6.4737 0.00000 430 6.5373 0.00000 431 6.5643 0.00000 432 6.5997 0.00000 433 6.6472 0.00000 434 6.7312 0.00000 435 6.7524 0.00000 436 6.7781 0.00000 437 6.8050 0.00000 438 6.8369 0.00000 439 6.8618 0.00000 440 6.8781 0.00000 441 6.9544 0.00000 442 6.9714 0.00000 443 7.0759 0.00000 444 7.1083 0.00000 445 7.2717 0.00000 446 7.3009 0.00000 447 7.3482 0.00000 448 8.1740 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.4276 1.00000 2 -20.9339 1.00000 3 -20.8092 1.00000 4 -20.1633 1.00000 5 -11.7928 1.00000 6 -9.5860 1.00000 7 -9.5182 1.00000 8 -8.8896 1.00000 9 -8.5778 1.00000 10 -8.2790 1.00000 11 -8.2772 1.00000 12 -8.2099 1.00000 13 -7.5735 1.00000 14 -7.3890 1.00000 15 -7.3872 1.00000 16 -7.2634 1.00000 17 -7.1467 1.00000 18 -7.0819 1.00000 19 -7.0599 1.00000 20 -7.0552 1.00000 21 -7.0438 1.00000 22 -7.0349 1.00000 23 -6.8750 1.00000 24 -6.8709 1.00000 25 -6.8171 1.00000 26 -6.8106 1.00000 27 -6.7154 1.00000 28 -6.7143 1.00000 29 -6.6768 1.00000 30 -6.6475 1.00000 31 -6.6465 1.00000 32 -6.5507 1.00000 33 -6.5478 1.00000 34 -6.5239 1.00000 35 -6.4558 1.00000 36 -6.4337 1.00000 37 -6.4321 1.00000 38 -6.3857 1.00000 39 -6.3246 1.00000 40 -6.3169 1.00000 41 -6.3135 1.00000 42 -6.2886 1.00000 43 -6.2854 1.00000 44 -6.1802 1.00000 45 -6.1767 1.00000 46 -6.1597 1.00000 47 -6.1187 1.00000 48 -6.0762 1.00000 49 -6.0648 1.00000 50 -6.0001 1.00000 51 -5.9996 1.00000 52 -5.9783 1.00000 53 -5.9717 1.00000 54 -5.9572 1.00000 55 -5.9500 1.00000 56 -5.9298 1.00000 57 -5.9248 1.00000 58 -5.9124 1.00000 59 -5.9089 1.00000 60 -5.9070 1.00000 61 -5.8976 1.00000 62 -5.8959 1.00000 63 -5.8944 1.00000 64 -5.8194 1.00000 65 -5.8143 1.00000 66 -5.7443 1.00000 67 -5.7426 1.00000 68 -5.6800 1.00000 69 -5.6577 1.00000 70 -5.6456 1.00000 71 -5.5754 1.00000 72 -5.5651 1.00000 73 -5.5566 1.00000 74 -5.5532 1.00000 75 -5.4880 1.00000 76 -5.4859 1.00000 77 -5.3816 1.00000 78 -5.3611 1.00000 79 -5.3214 1.00000 80 -5.2558 1.00000 81 -5.2231 1.00000 82 -5.2159 1.00000 83 -5.1739 1.00000 84 -5.1602 1.00000 85 -5.1338 1.00000 86 -5.1291 1.00000 87 -5.0973 1.00000 88 -5.0331 1.00000 89 -5.0221 1.00000 90 -5.0092 1.00000 91 -4.9973 1.00000 92 -4.9685 1.00000 93 -4.9624 1.00000 94 -4.9378 1.00000 95 -4.9321 1.00000 96 -4.9058 1.00000 97 -4.8427 1.00000 98 -4.8374 1.00000 99 -4.7825 1.00000 100 -4.7744 1.00000 101 -4.7360 1.00000 102 -4.7332 1.00000 103 -4.7107 1.00000 104 -4.7025 1.00000 105 -4.6984 1.00000 106 -4.6651 1.00000 107 -4.6625 1.00000 108 -4.5851 1.00000 109 -4.5811 1.00000 110 -4.5542 1.00000 111 -4.5489 1.00000 112 -4.5176 1.00000 113 -4.5079 1.00000 114 -4.4660 1.00000 115 -4.4638 1.00000 116 -4.4307 1.00000 117 -4.3337 1.00000 118 -4.3293 1.00000 119 -4.3267 1.00000 120 -4.2876 1.00000 121 -4.2793 1.00000 122 -4.2273 1.00000 123 -4.2107 1.00000 124 -4.1493 1.00000 125 -4.1319 1.00000 126 -4.1225 1.00000 127 -4.1141 1.00000 128 -4.0895 1.00000 129 -4.0841 1.00000 130 -4.0379 1.00000 131 -4.0178 1.00000 132 -4.0149 1.00000 133 -4.0126 1.00000 134 -4.0019 1.00000 135 -4.0004 1.00000 136 -3.9520 1.00000 137 -3.9435 1.00000 138 -3.9357 1.00000 139 -3.9251 1.00000 140 -3.9056 1.00000 141 -3.8979 1.00000 142 -3.8910 1.00000 143 -3.8484 1.00000 144 -3.8337 1.00000 145 -3.8143 1.00000 146 -3.7303 1.00000 147 -3.7186 1.00000 148 -3.7171 1.00000 149 -3.7092 1.00000 150 -3.7032 1.00000 151 -3.6968 1.00000 152 -3.6733 1.00000 153 -3.6383 1.00000 154 -3.6264 1.00000 155 -3.6162 1.00000 156 -3.5956 1.00000 157 -3.5899 1.00000 158 -3.5812 1.00000 159 -3.5564 1.00000 160 -3.5481 1.00000 161 -3.5186 1.00000 162 -3.5154 1.00000 163 -3.5037 1.00000 164 -3.4999 1.00000 165 -3.4943 1.00000 166 -3.4699 1.00000 167 -3.4646 1.00000 168 -3.4499 1.00000 169 -3.4411 1.00000 170 -3.3900 1.00000 171 -3.3834 1.00000 172 -3.3739 1.00000 173 -3.3670 1.00000 174 -3.3549 1.00000 175 -3.3443 1.00000 176 -3.3343 1.00000 177 -3.3233 1.00000 178 -3.3092 1.00000 179 -3.3030 1.00000 180 -3.2906 1.00000 181 -3.2555 1.00000 182 -3.2282 1.00000 183 -3.2195 1.00000 184 -3.2082 1.00000 185 -3.1900 1.00000 186 -3.1830 1.00000 187 -3.1741 1.00000 188 -3.1641 1.00000 189 -3.1483 1.00000 190 -3.1440 1.00000 191 -3.1343 1.00000 192 -3.1272 1.00000 193 -3.1205 1.00000 194 -3.1127 1.00000 195 -3.1100 1.00000 196 -3.1057 1.00000 197 -3.0672 1.00000 198 -3.0379 1.00000 199 -3.0270 1.00000 200 -2.9700 1.00000 201 -2.9428 1.00000 202 -2.9323 1.00000 203 -2.8898 1.00000 204 -2.8493 1.00000 205 -2.8445 1.00000 206 -2.8326 1.00000 207 -2.8304 1.00000 208 -2.8127 1.00000 209 -2.7672 1.00000 210 -2.7313 1.00000 211 -2.7267 1.00000 212 -2.7230 1.00000 213 -2.7164 1.00000 214 -2.6786 1.00000 215 -2.6051 1.00000 216 -2.5598 1.00000 217 -2.5544 1.00000 218 -2.5465 1.00000 219 -2.5411 1.00000 220 -2.5108 1.00000 221 -2.4943 1.00000 222 -2.3899 1.00000 223 -2.3867 1.00000 224 -2.3839 1.00000 225 -2.3814 1.00000 226 -2.3762 1.00000 227 -2.3701 1.00000 228 -2.3633 1.00000 229 -2.3585 1.00000 230 -2.3524 1.00000 231 -2.3378 1.00000 232 -2.3214 1.00000 233 -2.3079 1.00000 234 -2.2759 1.00000 235 -2.2714 1.00000 236 -2.2646 1.00000 237 -2.2516 1.00000 238 -2.1828 1.00000 239 -2.1761 1.00000 240 -2.1603 1.00000 241 -2.1546 1.00000 242 -2.1196 1.00000 243 -2.1021 1.00000 244 -2.0893 1.00000 245 -2.0155 1.00000 246 -1.9983 1.00000 247 -1.9653 1.00000 248 -1.9607 1.00000 249 -1.9264 1.00000 250 -1.9164 1.00000 251 -1.9107 1.00000 252 -1.8976 1.00000 253 -1.8139 1.00000 254 -1.8073 1.00000 255 -1.7858 1.00000 256 -1.7789 1.00000 257 -1.7137 1.00000 258 -1.7122 1.00000 259 -1.6242 1.00000 260 -1.6144 1.00000 261 -1.6107 1.00000 262 -1.5816 1.00000 263 -1.5802 1.00000 264 -1.5644 1.00000 265 -1.5569 1.00000 266 -1.5202 1.00000 267 -1.5038 1.00000 268 -1.4332 1.00000 269 -1.4155 1.00000 270 -1.4049 1.00000 271 -1.3987 1.00000 272 -1.3927 1.00000 273 -1.3857 1.00000 274 -1.3433 1.00000 275 -1.3410 1.00000 276 -1.3244 1.00000 277 -1.3154 1.00000 278 -1.3122 1.00000 279 -1.3019 1.00000 280 -1.2996 1.00000 281 -1.2724 1.00000 282 -1.2688 1.00000 283 -1.2581 1.00000 284 -1.2378 1.00000 285 -1.2134 1.00000 286 -1.1979 1.00000 287 -1.1816 1.00000 288 -1.1625 1.00000 289 -1.1446 1.00000 290 -1.1091 1.00000 291 -1.1064 1.00000 292 -1.0595 1.00000 293 -1.0482 1.00000 294 -1.0450 1.00000 295 -1.0383 1.00000 296 -1.0307 1.00000 297 -1.0160 1.00000 298 -0.8835 1.00000 299 -0.8769 1.00000 300 -0.8584 1.00000 301 -0.8331 1.00000 302 -0.8241 1.00000 303 -0.8174 1.00000 304 -0.7773 1.00000 305 -0.7715 1.00000 306 -0.7591 1.00000 307 -0.7161 1.00000 308 -0.7055 1.00000 309 -0.6846 1.00000 310 -0.6546 1.00000 311 -0.6421 1.00000 312 -0.6402 1.00000 313 -0.6229 1.00000 314 -0.5896 1.00000 315 -0.5773 1.00000 316 -0.5749 1.00000 317 -0.5319 1.00000 318 -0.5237 1.00000 319 -0.5185 1.00000 320 -0.5113 1.00000 321 -0.4660 1.00000 322 -0.4557 1.00000 323 -0.4238 1.00000 324 -0.4221 1.00000 325 -0.4032 1.00000 326 -0.3981 1.00000 327 -0.3927 1.00000 328 -0.3858 1.00001 329 -0.3778 1.00002 330 -0.3456 1.00059 331 -0.3404 1.00095 332 -0.3324 1.00193 333 -0.3298 1.00240 334 -0.3205 1.00486 335 -0.3094 1.01021 336 -0.3028 1.01483 337 -0.2175 0.57090 338 -0.2022 0.31737 339 -0.1996 0.27799 340 -0.1921 0.17447 341 -0.1432 -0.03173 342 -0.1399 -0.02908 343 -0.1315 -0.02145 344 -0.1290 -0.01915 345 -0.1269 -0.01739 346 -0.1260 -0.01657 347 -0.0972 -0.00247 348 -0.0959 -0.00223 349 0.0382 -0.00000 350 0.0538 -0.00000 351 0.0652 -0.00000 352 0.0854 -0.00000 353 0.0861 -0.00000 354 0.1187 -0.00000 355 0.1205 -0.00000 356 0.1367 -0.00000 357 0.3266 -0.00000 358 0.4478 -0.00000 359 0.4641 -0.00000 360 0.4645 -0.00000 361 0.5665 -0.00000 362 0.5891 -0.00000 363 0.6481 -0.00000 364 0.6530 -0.00000 365 0.7079 -0.00000 366 1.2754 0.00000 367 1.4030 0.00000 368 1.4057 0.00000 369 1.4877 0.00000 370 1.5535 0.00000 371 1.6627 0.00000 372 1.7046 0.00000 373 1.7702 0.00000 374 1.7723 0.00000 375 1.8440 0.00000 376 1.9247 0.00000 377 2.0672 0.00000 378 2.0968 0.00000 379 2.1142 0.00000 380 2.2798 0.00000 381 2.2938 0.00000 382 2.7509 0.00000 383 2.7747 0.00000 384 2.7987 0.00000 385 2.8139 0.00000 386 2.9874 0.00000 387 3.0678 0.00000 388 3.3183 0.00000 389 3.3231 0.00000 390 3.3432 0.00000 391 3.3777 0.00000 392 3.7747 0.00000 393 3.8050 0.00000 394 3.9356 0.00000 395 3.9992 0.00000 396 4.0319 0.00000 397 4.0929 0.00000 398 4.1036 0.00000 399 4.2411 0.00000 400 4.2673 0.00000 401 4.3123 0.00000 402 4.8491 0.00000 403 5.0340 0.00000 404 5.0545 0.00000 405 5.1474 0.00000 406 5.2473 0.00000 407 5.2642 0.00000 408 5.3596 0.00000 409 5.4276 0.00000 410 5.4492 0.00000 411 5.4607 0.00000 412 5.5060 0.00000 413 5.6341 0.00000 414 5.7189 0.00000 415 5.7538 0.00000 416 5.8321 0.00000 417 5.8845 0.00000 418 5.9325 0.00000 419 5.9604 0.00000 420 5.9758 0.00000 421 5.9857 0.00000 422 5.9935 0.00000 423 6.0085 0.00000 424 6.0282 0.00000 425 6.0740 0.00000 426 6.1205 0.00000 427 6.2000 0.00000 428 6.3262 0.00000 429 6.4861 0.00000 430 6.5184 0.00000 431 6.5679 0.00000 432 6.6455 0.00000 433 6.6930 0.00000 434 6.7200 0.00000 435 6.7732 0.00000 436 6.7776 0.00000 437 6.7924 0.00000 438 6.8397 0.00000 439 6.8621 0.00000 440 6.9196 0.00000 441 6.9322 0.00000 442 6.9537 0.00000 443 7.0395 0.00000 444 7.1711 0.00000 445 7.2524 0.00000 446 7.3260 0.00000 447 7.3537 0.00000 448 7.8849 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4277 1.00000 2 -20.9340 1.00000 3 -20.8093 1.00000 4 -20.1633 1.00000 5 -11.7928 1.00000 6 -9.5376 1.00000 7 -9.1090 1.00000 8 -9.1025 1.00000 9 -9.0984 1.00000 10 -8.5776 1.00000 11 -7.7718 1.00000 12 -7.7652 1.00000 13 -7.7587 1.00000 14 -7.4080 1.00000 15 -7.4057 1.00000 16 -7.4035 1.00000 17 -7.1153 1.00000 18 -6.9451 1.00000 19 -6.9369 1.00000 20 -6.9327 1.00000 21 -6.9276 1.00000 22 -6.9257 1.00000 23 -6.9236 1.00000 24 -6.8252 1.00000 25 -6.6746 1.00000 26 -6.6523 1.00000 27 -6.6437 1.00000 28 -6.6337 1.00000 29 -6.6309 1.00000 30 -6.6284 1.00000 31 -6.5729 1.00000 32 -6.5710 1.00000 33 -6.5690 1.00000 34 -6.5660 1.00000 35 -6.5646 1.00000 36 -6.5628 1.00000 37 -6.4532 1.00000 38 -6.4284 1.00000 39 -6.4275 1.00000 40 -6.4209 1.00000 41 -6.4172 1.00000 42 -6.4137 1.00000 43 -6.3809 1.00000 44 -6.3702 1.00000 45 -6.3671 1.00000 46 -6.3615 1.00000 47 -6.1265 1.00000 48 -6.1254 1.00000 49 -6.1222 1.00000 50 -6.1215 1.00000 51 -6.1197 1.00000 52 -6.1186 1.00000 53 -6.0032 1.00000 54 -5.9973 1.00000 55 -5.9932 1.00000 56 -5.9423 1.00000 57 -5.9346 1.00000 58 -5.9266 1.00000 59 -5.9250 1.00000 60 -5.9209 1.00000 61 -5.9175 1.00000 62 -5.6512 1.00000 63 -5.6448 1.00000 64 -5.6401 1.00000 65 -5.6285 1.00000 66 -5.6245 1.00000 67 -5.6209 1.00000 68 -5.6178 1.00000 69 -5.6177 1.00000 70 -5.6089 1.00000 71 -5.5883 1.00000 72 -5.5831 1.00000 73 -5.5795 1.00000 74 -5.5017 1.00000 75 -5.4901 1.00000 76 -5.4844 1.00000 77 -5.4766 1.00000 78 -5.4753 1.00000 79 -5.4722 1.00000 80 -5.3752 1.00000 81 -5.3626 1.00000 82 -5.3550 1.00000 83 -5.2573 1.00000 84 -5.2089 1.00000 85 -5.1395 1.00000 86 -5.1301 1.00000 87 -5.1108 1.00000 88 -5.0133 1.00000 89 -5.0086 1.00000 90 -5.0036 1.00000 91 -5.0018 1.00000 92 -4.9991 1.00000 93 -4.9893 1.00000 94 -4.9798 1.00000 95 -4.9772 1.00000 96 -4.9726 1.00000 97 -4.9660 1.00000 98 -4.9464 1.00000 99 -4.8586 1.00000 100 -4.8578 1.00000 101 -4.8553 1.00000 102 -4.7479 1.00000 103 -4.6718 1.00000 104 -4.6686 1.00000 105 -4.6566 1.00000 106 -4.6532 1.00000 107 -4.6494 1.00000 108 -4.6417 1.00000 109 -4.6356 1.00000 110 -4.5139 1.00000 111 -4.5096 1.00000 112 -4.5069 1.00000 113 -4.3978 1.00000 114 -4.3936 1.00000 115 -4.3880 1.00000 116 -4.2969 1.00000 117 -4.2919 1.00000 118 -4.2868 1.00000 119 -4.2827 1.00000 120 -4.2764 1.00000 121 -4.2729 1.00000 122 -4.2698 1.00000 123 -4.2659 1.00000 124 -4.2630 1.00000 125 -4.2588 1.00000 126 -4.2576 1.00000 127 -4.2489 1.00000 128 -4.0623 1.00000 129 -3.9921 1.00000 130 -3.9870 1.00000 131 -3.9768 1.00000 132 -3.9673 1.00000 133 -3.9533 1.00000 134 -3.9488 1.00000 135 -3.9455 1.00000 136 -3.9411 1.00000 137 -3.8958 1.00000 138 -3.8904 1.00000 139 -3.8717 1.00000 140 -3.8225 1.00000 141 -3.8173 1.00000 142 -3.8139 1.00000 143 -3.8029 1.00000 144 -3.7997 1.00000 145 -3.7900 1.00000 146 -3.7438 1.00000 147 -3.7155 1.00000 148 -3.7066 1.00000 149 -3.7053 1.00000 150 -3.6984 1.00000 151 -3.6961 1.00000 152 -3.6916 1.00000 153 -3.6850 1.00000 154 -3.6714 1.00000 155 -3.6472 1.00000 156 -3.6357 1.00000 157 -3.6318 1.00000 158 -3.6242 1.00000 159 -3.6150 1.00000 160 -3.6003 1.00000 161 -3.5790 1.00000 162 -3.5609 1.00000 163 -3.5543 1.00000 164 -3.5086 1.00000 165 -3.4969 1.00000 166 -3.4907 1.00000 167 -3.4470 1.00000 168 -3.4219 1.00000 169 -3.4194 1.00000 170 -3.4164 1.00000 171 -3.4125 1.00000 172 -3.4070 1.00000 173 -3.4004 1.00000 174 -3.3984 1.00000 175 -3.3963 1.00000 176 -3.3777 1.00000 177 -3.3650 1.00000 178 -3.3612 1.00000 179 -3.3408 1.00000 180 -3.3270 1.00000 181 -3.3226 1.00000 182 -3.3150 1.00000 183 -3.2738 1.00000 184 -3.2673 1.00000 185 -3.2652 1.00000 186 -3.2536 1.00000 187 -3.2354 1.00000 188 -3.2258 1.00000 189 -3.1940 1.00000 190 -3.1661 1.00000 191 -3.1334 1.00000 192 -3.0936 1.00000 193 -3.0920 1.00000 194 -3.0844 1.00000 195 -3.0806 1.00000 196 -3.0556 1.00000 197 -3.0022 1.00000 198 -2.9773 1.00000 199 -2.9756 1.00000 200 -2.9635 1.00000 201 -2.9555 1.00000 202 -2.9347 1.00000 203 -2.9073 1.00000 204 -2.9008 1.00000 205 -2.8745 1.00000 206 -2.8137 1.00000 207 -2.8094 1.00000 208 -2.7941 1.00000 209 -2.7895 1.00000 210 -2.6943 1.00000 211 -2.6822 1.00000 212 -2.6701 1.00000 213 -2.5887 1.00000 214 -2.4248 1.00000 215 -2.4195 1.00000 216 -2.4069 1.00000 217 -2.3419 1.00000 218 -2.3345 1.00000 219 -2.3307 1.00000 220 -2.3289 1.00000 221 -2.3261 1.00000 222 -2.3229 1.00000 223 -2.2991 1.00000 224 -2.2922 1.00000 225 -2.2875 1.00000 226 -2.2442 1.00000 227 -2.2404 1.00000 228 -2.2294 1.00000 229 -2.2225 1.00000 230 -2.1905 1.00000 231 -2.1835 1.00000 232 -2.1783 1.00000 233 -2.1726 1.00000 234 -2.1712 1.00000 235 -2.1670 1.00000 236 -2.1513 1.00000 237 -2.1417 1.00000 238 -2.1328 1.00000 239 -2.0633 1.00000 240 -2.0582 1.00000 241 -2.0515 1.00000 242 -2.0480 1.00000 243 -2.0384 1.00000 244 -2.0360 1.00000 245 -2.0222 1.00000 246 -2.0024 1.00000 247 -1.9411 1.00000 248 -1.9162 1.00000 249 -1.9117 1.00000 250 -1.9060 1.00000 251 -1.9003 1.00000 252 -1.8901 1.00000 253 -1.8824 1.00000 254 -1.8785 1.00000 255 -1.8672 1.00000 256 -1.8534 1.00000 257 -1.8498 1.00000 258 -1.8163 1.00000 259 -1.8124 1.00000 260 -1.8095 1.00000 261 -1.7745 1.00000 262 -1.5880 1.00000 263 -1.5695 1.00000 264 -1.5092 1.00000 265 -1.4709 1.00000 266 -1.4602 1.00000 267 -1.4517 1.00000 268 -1.4101 1.00000 269 -1.4088 1.00000 270 -1.4037 1.00000 271 -1.3995 1.00000 272 -1.3946 1.00000 273 -1.3811 1.00000 274 -1.3021 1.00000 275 -1.2945 1.00000 276 -1.2834 1.00000 277 -1.2016 1.00000 278 -1.1944 1.00000 279 -1.1927 1.00000 280 -1.1895 1.00000 281 -1.1872 1.00000 282 -1.1848 1.00000 283 -1.1743 1.00000 284 -1.1579 1.00000 285 -1.1327 1.00000 286 -1.0669 1.00000 287 -1.0591 1.00000 288 -1.0422 1.00000 289 -1.0356 1.00000 290 -1.0340 1.00000 291 -1.0291 1.00000 292 -1.0255 1.00000 293 -1.0183 1.00000 294 -1.0168 1.00000 295 -1.0127 1.00000 296 -1.0051 1.00000 297 -0.9946 1.00000 298 -0.9895 1.00000 299 -0.9856 1.00000 300 -0.9798 1.00000 301 -0.9253 1.00000 302 -0.9112 1.00000 303 -0.8755 1.00000 304 -0.8241 1.00000 305 -0.7396 1.00000 306 -0.7338 1.00000 307 -0.7309 1.00000 308 -0.7252 1.00000 309 -0.7181 1.00000 310 -0.7133 1.00000 311 -0.6238 1.00000 312 -0.6190 1.00000 313 -0.6162 1.00000 314 -0.5467 1.00000 315 -0.5436 1.00000 316 -0.5412 1.00000 317 -0.5403 1.00000 318 -0.5335 1.00000 319 -0.5233 1.00000 320 -0.5111 1.00000 321 -0.5062 1.00000 322 -0.4990 1.00000 323 -0.4529 1.00000 324 -0.4423 1.00000 325 -0.4409 1.00000 326 -0.4373 1.00000 327 -0.4360 1.00000 328 -0.4347 1.00000 329 -0.3976 1.00000 330 -0.3923 1.00000 331 -0.3902 1.00000 332 -0.3858 1.00001 333 -0.3821 1.00001 334 -0.3811 1.00001 335 -0.3743 1.00003 336 -0.3716 1.00004 337 -0.3676 1.00006 338 -0.3649 1.00008 339 -0.3592 1.00015 340 -0.3446 1.00064 341 -0.3399 1.00100 342 -0.3214 1.00457 343 -0.2848 1.03065 344 -0.1023 -0.00369 345 -0.0986 -0.00276 346 -0.0936 -0.00184 347 -0.0910 -0.00148 348 -0.0857 -0.00092 349 -0.0812 -0.00060 350 -0.0495 -0.00002 351 -0.0447 -0.00001 352 -0.0412 -0.00001 353 0.2403 -0.00000 354 0.2417 -0.00000 355 0.2483 -0.00000 356 0.2519 -0.00000 357 0.2539 -0.00000 358 0.2573 -0.00000 359 0.4698 -0.00000 360 0.4733 -0.00000 361 0.4786 -0.00000 362 0.4818 -0.00000 363 0.4838 -0.00000 364 0.4863 -0.00000 365 0.5879 -0.00000 366 0.6127 -0.00000 367 0.6288 -0.00000 368 1.0049 -0.00000 369 1.0310 -0.00000 370 1.1038 -0.00000 371 1.4723 0.00000 372 1.5154 0.00000 373 1.5221 0.00000 374 1.5274 0.00000 375 1.5446 0.00000 376 1.5962 0.00000 377 2.0228 0.00000 378 2.5542 0.00000 379 2.5791 0.00000 380 2.6231 0.00000 381 2.6924 0.00000 382 2.7279 0.00000 383 2.7898 0.00000 384 3.0903 0.00000 385 3.0929 0.00000 386 3.0997 0.00000 387 3.5603 0.00000 388 3.5696 0.00000 389 3.5754 0.00000 390 3.7352 0.00000 391 3.7942 0.00000 392 3.8080 0.00000 393 3.8199 0.00000 394 3.8470 0.00000 395 3.8767 0.00000 396 4.0269 0.00000 397 4.0389 0.00000 398 4.0622 0.00000 399 4.2616 0.00000 400 4.4364 0.00000 401 4.4423 0.00000 402 4.4621 0.00000 403 4.6918 0.00000 404 4.7365 0.00000 405 4.7442 0.00000 406 4.9721 0.00000 407 5.0823 0.00000 408 5.2411 0.00000 409 5.3467 0.00000 410 5.4054 0.00000 411 5.4750 0.00000 412 5.5080 0.00000 413 5.6853 0.00000 414 5.7633 0.00000 415 5.7898 0.00000 416 5.8078 0.00000 417 5.8680 0.00000 418 5.8899 0.00000 419 5.9356 0.00000 420 6.0172 0.00000 421 6.0386 0.00000 422 6.0591 0.00000 423 6.1818 0.00000 424 6.3027 0.00000 425 6.3798 0.00000 426 6.4314 0.00000 427 6.4513 0.00000 428 6.4662 0.00000 429 6.4818 0.00000 430 6.5058 0.00000 431 6.5307 0.00000 432 6.6129 0.00000 433 6.6305 0.00000 434 6.6524 0.00000 435 6.6724 0.00000 436 6.7219 0.00000 437 6.7784 0.00000 438 6.8099 0.00000 439 6.8657 0.00000 440 6.9485 0.00000 441 7.0018 0.00000 442 7.0452 0.00000 443 7.4685 0.00000 444 7.6037 0.00000 445 7.7056 0.00000 446 7.8562 0.00000 447 8.0707 0.00000 448 8.1285 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 -6.690 0.000 0.000 -0.012 -0.000 -6.787 0.000 0.000 0.000 -6.572 -0.001 0.000 -0.011 0.000 -6.672 -0.001 0.000 -0.001 -6.565 0.000 0.000 0.000 -0.001 -6.665 -0.012 0.000 0.000 -6.574 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.690 -0.000 -0.011 0.000 -6.787 0.000 0.000 -0.012 -0.000 -6.868 0.000 0.000 0.000 -6.672 -0.001 0.000 -0.011 0.000 -6.756 -0.001 0.000 -0.001 -6.665 0.000 0.000 0.000 -0.001 -6.750 -0.012 0.000 0.000 -6.674 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.787 -0.000 -0.010 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -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 -6.690 0.000 0.000 -0.012 -0.000 -6.787 0.000 0.000 0.000 -6.572 -0.001 0.000 -0.011 0.000 -6.672 -0.001 0.000 -0.001 -6.565 0.000 0.000 0.000 -0.001 -6.665 -0.012 0.000 0.000 -6.574 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.690 -0.000 -0.011 0.000 -6.787 0.000 0.000 -0.012 -0.000 -6.868 0.000 0.000 0.000 -6.672 -0.001 0.000 -0.011 0.000 -6.756 -0.001 0.000 -0.001 -6.665 0.000 0.000 0.000 -0.001 -6.750 -0.012 0.000 0.000 -6.674 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.787 -0.000 -0.010 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -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 3.145 -0.002 0.004 -0.230 -0.001 -2.112 0.001 -0.003 0.050 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000 -0.002 4.044 -0.011 0.002 -0.222 0.001 -2.229 0.005 -0.000 0.053 -0.007 0.002 -0.264 -0.001 -0.001 0.015 0.004 -0.011 4.328 0.009 -0.010 -0.003 0.005 -2.750 -0.005 0.008 0.859 -0.142 0.000 -0.325 -0.000 0.000 -0.230 0.002 0.009 4.014 0.001 0.058 -0.000 -0.005 -2.213 -0.000 0.003 -0.001 0.000 -0.000 -0.264 -0.000 -0.001 -0.222 -0.010 0.001 3.146 0.001 0.045 0.007 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.000 0.003 -2.112 0.001 -0.003 0.058 0.001 2.710 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.001 -0.000 0.050 0.000 0.001 -2.229 0.005 -0.000 0.045 -0.001 2.247 -0.001 -0.001 0.074 0.005 -0.001 0.250 0.001 0.000 -0.017 -0.003 0.005 -2.750 -0.005 0.007 0.002 -0.001 2.946 0.003 -0.005 -0.747 0.099 -0.000 0.379 -0.000 0.000 0.050 -0.000 -0.005 -2.213 -0.000 0.072 -0.001 0.003 2.240 -0.000 -0.002 0.000 -0.000 -0.000 0.251 0.000 0.001 0.053 0.008 -0.000 -2.115 -0.000 0.074 -0.005 -0.000 2.715 0.003 0.000 0.049 -0.001 -0.000 -0.003 0.001 -0.007 0.859 0.003 -0.004 -0.001 0.005 -0.747 -0.002 0.003 2.316 -0.469 0.001 0.188 -0.001 -0.000 -0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.264 0.000 0.000 -0.050 -0.001 0.250 -0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014 -0.000 -0.001 -0.325 -0.000 0.001 -0.000 0.001 0.379 -0.000 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000 -0.051 -0.001 -0.000 -0.264 0.000 0.050 0.000 -0.000 0.251 -0.000 -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) -37.72483 E6 (eV) : -19.9465 E8 (eV) : -17.7783 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389332.41195388762.73634************ -336.45497 -190.50507 -21.28671 Hartree399592.78492399137.53656************ -258.00034 -161.47427 25.40664 E(xc) -2990.55649 -2990.83365 -3009.25617 -0.31700 -0.26789 -0.19837 Local ************************807063.68787 583.86209 348.14488 -10.70098 n-local 308.92689 305.09437 241.64106 2.15661 2.11154 -0.26374 augment 3335.84618 3337.14983 3450.17575 -0.18400 -0.72834 -0.32960 Kinetic 9859.88754 9866.69992 10152.36386 7.73213 4.11727 7.06400 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69667 -39.63016 -26.75421 0.02319 0.01579 -0.01944 ------------------------------------------------------------------------------------- Total -67.68773 -66.89046 -2.37812 -1.18228 1.41391 -0.32820 in kB -35.06610 -34.65307 -1.23200 -0.61249 0.73248 -0.17003 external pressure = -23.65 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.743E+00 -.363E-01 0.287E+04 0.735E+00 0.614E-01 -.287E+04 0.158E-01 -.272E-01 -.102E+01 -.675E-02 0.746E-03 -.321E-01 0.297E+00 -.108E+01 0.287E+04 -.287E+00 0.107E+01 -.287E+04 -.110E-01 0.102E-01 -.101E+01 -.106E-02 -.322E-02 -.308E-01 -.304E+00 -.866E+00 0.288E+04 0.319E+00 0.882E+00 -.288E+04 -.168E-01 -.172E-01 -.103E+01 0.419E-02 -.951E-04 -.304E-01 0.840E+00 -.224E+01 0.287E+04 -.842E+00 0.223E+01 -.287E+04 -.285E-02 0.162E-02 -.103E+01 0.795E-02 -.230E-02 -.320E-01 0.953E+00 0.171E+01 0.287E+04 -.957E+00 -.169E+01 -.287E+04 0.823E-02 -.222E-01 -.104E+01 -.238E-02 0.143E-02 -.315E-01 0.371E+00 0.104E+01 0.287E+04 -.363E+00 -.103E+01 -.287E+04 -.876E-02 -.838E-02 -.108E+01 0.195E-02 0.311E-02 -.334E-01 -.108E+01 0.236E+01 0.287E+04 0.108E+01 -.234E+01 -.287E+04 0.164E-03 -.313E-01 -.106E+01 -.221E-02 0.614E-02 -.313E-01 0.151E+01 0.940E+00 0.287E+04 -.150E+01 -.928E+00 -.287E+04 -.807E-02 -.115E-01 -.105E+01 0.261E-02 -.332E-02 -.312E-01 -.454E-02 -.226E+01 0.287E+04 0.503E-02 0.226E+01 -.287E+04 0.982E-03 0.619E-03 -.103E+01 0.141E-02 -.248E-03 -.330E-01 0.331E+00 -.123E+01 0.288E+04 -.349E+00 0.125E+01 -.287E+04 0.240E-01 -.218E-01 -.102E+01 -.337E-02 -.291E-02 -.311E-01 -.124E+01 -.932E+00 0.287E+04 0.123E+01 0.926E+00 -.287E+04 0.198E-01 0.527E-02 -.100E+01 -.833E-02 -.968E-03 -.318E-01 0.568E+00 -.195E+01 0.288E+04 -.570E+00 0.196E+01 -.288E+04 0.570E-04 -.126E-01 -.103E+01 0.592E-02 -.282E-02 -.309E-01 -.150E+01 0.147E+01 0.287E+04 0.150E+01 -.148E+01 -.287E+04 0.301E-02 0.249E-02 -.106E+01 -.240E-02 0.543E-02 -.319E-01 -.875E+00 0.179E+01 0.288E+04 0.882E+00 -.177E+01 -.288E+04 -.606E-02 -.249E-01 -.104E+01 0.325E-02 0.235E-02 -.297E-01 -.410E+00 0.128E+01 0.287E+04 0.414E+00 -.129E+01 -.287E+04 -.115E-02 0.121E-01 -.992E+00 -.217E-02 -.148E-02 -.301E-01 0.110E+01 0.111E+01 0.288E+04 -.111E+01 -.109E+01 -.288E+04 0.646E-02 -.187E-01 -.102E+01 0.134E-02 -.185E-02 -.304E-01 0.481E+00 -.205E+01 0.106E+04 -.483E+00 0.206E+01 -.106E+04 0.776E-02 -.105E-01 -.373E+00 -.396E-02 -.124E-02 -.101E+00 -.210E+01 0.325E+00 0.107E+04 0.211E+01 -.304E+00 -.107E+04 -.879E-02 -.204E-01 -.408E+00 -.304E-02 0.154E-02 -.103E+00 -.283E+01 -.292E+01 0.107E+04 0.284E+01 0.295E+01 -.107E+04 0.186E-02 -.281E-01 -.375E+00 -.176E-02 -.231E-03 -.107E+00 0.416E+01 0.879E+00 0.107E+04 -.414E+01 -.846E+00 -.107E+04 -.115E-01 -.331E-01 -.341E+00 0.424E-03 -.114E-02 -.984E-01 -.607E-01 0.147E+01 0.106E+04 0.622E-01 -.148E+01 -.106E+04 0.282E-02 0.754E-02 -.393E+00 -.395E-02 0.288E-03 -.103E+00 0.341E+01 0.441E+01 0.106E+04 -.336E+01 -.440E+01 -.106E+04 -.510E-01 -.164E-02 -.404E+00 0.127E-02 -.149E-02 -.101E+00 0.428E+00 -.171E+01 0.107E+04 -.411E+00 0.173E+01 -.107E+04 -.227E-01 -.254E-01 -.345E+00 0.431E-02 -.159E-02 -.104E+00 0.119E+01 0.258E+01 0.106E+04 -.113E+01 -.257E+01 -.106E+04 -.705E-01 -.156E-01 -.456E+00 0.228E-02 0.127E-02 -.100E+00 -.399E+01 0.274E+00 0.108E+04 0.396E+01 -.234E+00 -.108E+04 0.237E-01 -.413E-01 -.390E+00 -.116E-03 0.942E-03 -.103E+00 -.547E+00 -.607E+01 0.107E+04 0.549E+00 0.607E+01 -.107E+04 -.766E-02 0.343E-02 -.354E+00 0.517E-02 -.311E-02 -.103E+00 0.187E+01 0.701E+00 0.108E+04 -.188E+01 -.704E+00 -.108E+04 0.397E-02 0.182E-02 -.315E+00 0.275E-02 -.162E-02 -.995E-01 0.277E+01 -.527E+01 0.107E+04 -.277E+01 0.527E+01 -.107E+04 0.888E-02 0.113E-01 -.355E+00 0.545E-03 -.416E-02 -.976E-01 -.334E+01 0.398E+01 0.106E+04 0.332E+01 -.398E+01 -.106E+04 0.154E-01 0.620E-03 -.403E+00 -.252E-02 0.565E-02 -.993E-01 -.237E+00 0.679E+00 0.106E+04 0.222E+00 -.700E+00 -.106E+04 0.203E-01 0.203E-01 -.423E+00 -.394E-02 0.180E-02 -.979E-01 -.792E+00 0.587E+01 0.107E+04 0.750E+00 -.588E+01 -.107E+04 0.411E-01 0.434E-02 -.415E+00 -.102E-02 0.298E-02 -.998E-01 -.336E-01 -.300E+01 0.105E+04 0.333E-01 0.291E+01 -.105E+04 -.315E-02 0.889E-01 -.503E+00 0.356E-02 0.287E-04 -.100E+00 0.107E+02 0.182E+02 -.743E+03 -.106E+02 -.182E+02 0.743E+03 -.389E-01 -.396E-02 0.291E+00 -.201E-03 0.199E-02 -.982E-01 0.163E+02 -.545E+01 -.734E+03 -.163E+02 0.545E+01 0.734E+03 0.580E-02 -.179E-02 0.360E+00 -.537E-03 -.285E-02 -.956E-01 0.106E+02 0.986E+01 -.769E+03 -.106E+02 -.986E+01 0.769E+03 0.186E-01 -.888E-02 0.348E+00 0.208E-02 0.274E-02 -.970E-01 0.235E+01 -.367E+01 -.765E+03 -.238E+01 0.365E+01 0.765E+03 0.260E-01 0.291E-01 0.411E+00 0.187E-02 -.150E-02 -.973E-01 0.258E+01 0.149E+02 -.778E+03 -.256E+01 -.150E+02 0.778E+03 -.195E-01 0.113E-01 0.365E+00 -.558E-03 0.255E-02 -.101E+00 -.436E+01 -.551E+01 -.780E+03 0.436E+01 0.551E+01 0.780E+03 0.238E-02 0.191E-02 0.402E+00 -.218E-04 -.282E-03 -.101E+00 0.335E+01 0.620E+01 -.782E+03 -.335E+01 -.623E+01 0.781E+03 0.541E-02 0.330E-01 0.382E+00 0.873E-03 0.182E-02 -.102E+00 0.700E+01 -.618E+01 -.774E+03 -.699E+01 0.624E+01 0.774E+03 -.125E-01 -.560E-01 0.397E+00 0.437E-04 -.241E-02 -.969E-01 -.173E+02 -.779E+01 -.745E+03 0.173E+02 0.778E+01 0.745E+03 0.110E-01 0.137E-01 0.375E+00 -.119E-02 -.237E-02 -.101E+00 -.964E+01 0.153E+02 -.740E+03 0.971E+01 -.153E+02 0.740E+03 -.750E-01 0.473E-02 0.401E+00 -.111E-02 0.176E-02 -.100E+00 -.185E+01 -.940E+01 -.718E+03 0.186E+01 0.942E+01 0.718E+03 -.116E-01 -.156E-01 0.273E+00 -.109E-03 -.347E-02 -.999E-01 -.108E+02 0.634E+01 -.770E+03 0.108E+02 -.641E+01 0.770E+03 0.601E-02 0.669E-01 0.405E+00 -.778E-03 0.207E-02 -.987E-01 -.657E+01 -.173E+02 -.755E+03 0.657E+01 0.174E+02 0.755E+03 0.224E-02 -.454E-01 0.428E+00 0.135E-02 -.135E-02 -.103E+00 -.168E+01 -.190E+01 -.786E+03 0.166E+01 0.189E+01 0.786E+03 0.145E-01 0.186E-02 0.380E+00 0.168E-02 0.235E-02 -.100E+00 0.421E+01 -.201E+02 -.770E+03 -.421E+01 0.201E+02 0.770E+03 0.274E-02 0.720E-01 0.246E+00 -.139E-02 -.330E-02 -.980E-01 -.418E+01 0.665E+01 -.783E+03 0.419E+01 -.665E+01 0.782E+03 -.119E-01 -.412E-02 0.371E+00 -.199E-02 0.235E-02 -.976E-01 0.119E+02 0.609E+02 -.242E+04 -.119E+02 -.615E+02 0.241E+04 0.613E-01 0.559E+00 0.174E+01 -.262E-02 0.177E-02 -.325E-01 0.284E+02 0.625E+02 -.260E+04 -.284E+02 -.626E+02 0.260E+04 -.290E-01 0.150E+00 0.993E+00 -.116E-02 0.479E-02 -.299E-01 0.727E+02 0.556E+02 -.250E+04 -.731E+02 -.564E+02 0.250E+04 0.433E+00 0.814E+00 0.224E+01 -.539E-03 0.323E-02 -.307E-01 -.136E+02 0.686E+02 -.258E+04 0.137E+02 -.687E+02 0.258E+04 -.265E-01 0.512E-01 0.902E+00 -.509E-03 0.192E-02 -.304E-01 0.258E+02 -.847E+02 -.246E+04 -.255E+02 0.855E+02 0.246E+04 -.315E+00 -.777E+00 0.215E+01 -.323E-02 -.515E-02 -.303E-01 0.110E+02 -.242E+02 -.262E+04 -.111E+02 0.242E+02 0.262E+04 0.547E-01 -.669E-01 0.881E+00 -.158E-02 -.321E-02 -.280E-01 0.524E+02 -.278E+02 -.257E+04 -.528E+02 0.280E+02 0.257E+04 0.369E+00 -.237E+00 0.119E+01 0.231E-02 -.456E-02 -.301E-01 0.860E+01 0.924E+01 -.264E+04 -.863E+01 -.920E+01 0.264E+04 0.152E-01 -.472E-01 0.975E+00 0.158E-02 -.222E-02 -.285E-01 0.134E+02 0.180E+02 -.264E+04 -.135E+02 -.181E+02 0.264E+04 0.385E-01 0.108E+00 0.985E+00 0.234E-02 0.548E-02 -.289E-01 -.118E+01 0.125E+02 -.262E+04 0.108E+01 -.125E+02 0.262E+04 0.108E+00 0.138E-01 0.992E+00 0.393E-02 0.309E-02 -.293E-01 -.286E+02 0.194E+02 -.263E+04 0.286E+02 -.194E+02 0.263E+04 0.346E-01 0.252E-01 0.946E+00 -.662E-03 0.239E-02 -.292E-01 -.813E+02 0.231E+02 -.252E+04 0.815E+02 -.232E+02 0.252E+04 -.168E+00 0.121E+00 0.696E+00 -.599E-03 0.174E-02 -.313E-01 -.134E+02 -.237E+02 -.263E+04 0.135E+02 0.237E+02 0.263E+04 -.191E-01 -.256E-01 0.945E+00 0.662E-03 -.956E-03 -.283E-01 -.471E+02 -.852E+02 -.247E+04 0.475E+02 0.853E+02 0.247E+04 -.410E+00 -.161E+00 0.183E+00 -.696E-03 -.343E-02 -.309E-01 -.587E+01 -.540E+02 -.262E+04 0.592E+01 0.542E+02 0.262E+04 -.596E-01 -.956E-01 0.926E+00 -.641E-03 -.224E-02 -.276E-01 -.373E+02 -.291E+02 -.261E+04 0.373E+02 0.291E+02 0.261E+04 -.176E-01 -.152E-01 0.900E+00 0.165E-02 -.265E-02 -.283E-01 -.266E+02 0.238E+02 -.227E+03 0.266E+02 -.242E+02 0.223E+03 0.452E+00 -.142E+01 0.465E+01 0.250E-03 -.152E-03 0.241E-02 -.635E+02 -.545E+02 -.269E+03 0.676E+02 0.578E+02 0.266E+03 -.443E+01 -.340E+01 0.349E+01 0.172E-03 0.207E-03 0.220E-02 -.335E+02 0.273E+02 -.316E+03 0.407E+02 -.304E+02 0.318E+03 -.713E+01 0.312E+01 -.247E+01 -.181E-03 -.106E-04 0.238E-02 0.208E+02 -.926E+02 -.330E+03 -.212E+02 0.100E+03 0.333E+03 0.246E+00 -.784E+01 -.252E+01 -.377E-03 0.549E-03 0.281E-02 -.164E+02 -.998E+02 -.168E+04 -.104E+02 0.898E+02 0.167E+04 0.273E+02 0.103E+02 0.281E+01 -.166E-03 0.121E-02 0.139E-01 0.174E+03 -.187E+01 -.182E+04 -.207E+03 -.217E+02 0.180E+04 0.328E+02 0.237E+02 0.198E+02 -.240E-02 0.225E-03 0.136E-01 -.190E+03 0.275E+03 -.166E+04 0.206E+03 -.313E+03 0.168E+04 -.167E+02 0.397E+02 -.135E+02 0.269E-02 -.256E-02 0.177E-01 0.250E+03 0.350E+02 -.167E+04 -.297E+03 -.437E+02 0.168E+04 0.476E+02 0.907E+01 -.139E+02 -.187E-02 0.586E-03 0.181E-01 -.189E+03 -.178E+03 -.172E+04 0.191E+03 0.188E+03 0.173E+04 -.347E+01 -.103E+02 -.118E+02 0.193E-02 0.176E-02 0.180E-01 ----------------------------------------------------------------------------------------------- -.766E+02 -.632E+02 0.168E+02 0.171E-12 -.142E-12 -.159E-11 0.766E+02 0.632E+02 -.127E+02 0.262E-03 0.182E-02 -.409E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00236 6.36566 0.01888 0.000551 -0.001346 -0.007247 9.61921 8.76629 0.01618 -0.001205 -0.001371 -0.001961 8.23257 6.36680 0.01634 0.001749 -0.001258 -0.003035 6.84479 8.76687 0.02436 0.002949 -0.001657 -0.003855 12.38807 3.96441 0.02042 0.001775 -0.000910 -0.004971 11.00443 1.56239 0.03032 0.001038 0.000343 -0.000377 9.61806 3.96423 0.02012 0.001127 -0.000525 -0.006151 2.68910 1.56606 0.02083 0.001139 -0.002827 -0.003061 15.16074 8.76616 0.03002 0.002872 -0.000164 -0.003742 13.77271 6.36712 0.01576 0.002425 -0.001552 -0.002290 12.38796 8.76580 0.02316 0.002591 -0.001430 -0.001765 5.45950 6.36618 0.01424 0.003796 0.001964 -0.004819 8.23137 1.56261 0.02583 0.002371 -0.000214 -0.002963 6.84676 3.96367 0.01858 0.003654 -0.001098 -0.011236 5.46030 1.56290 0.02461 0.000345 -0.000730 -0.007343 4.07379 3.96413 0.01462 -0.000415 -0.001434 -0.010765 12.38841 7.16108 2.31631 0.001288 -0.000733 -0.006151 11.00391 4.75795 2.31478 -0.000795 0.002430 -0.006433 9.61850 7.16417 2.31272 0.004022 -0.002921 -0.006039 13.77517 4.76049 2.30789 0.001944 -0.001617 -0.006464 11.00397 9.56136 2.32266 0.000386 0.003101 -0.008579 4.07752 2.36203 2.31786 0.000305 0.002303 -0.001921 8.23468 9.56620 2.31301 -0.001537 -0.003531 -0.000970 12.39375 2.35930 2.32273 -0.003641 0.000226 -0.006783 8.23209 4.76050 2.30990 -0.001303 0.000615 -0.007822 6.84480 7.16139 2.31205 -0.000237 -0.003464 -0.005254 5.45917 4.75977 2.30472 -0.003188 -0.001842 -0.011614 15.16078 7.15946 2.31507 0.001622 0.000055 -0.004823 9.61916 2.35690 2.32060 -0.000865 0.003452 -0.005321 13.77415 9.56095 2.32544 0.001866 0.001555 -0.003715 6.84611 2.35958 2.31997 -0.001965 -0.000438 -0.012045 16.54784 9.55606 2.33266 0.000156 0.003687 -0.008396 5.46174 3.15404 4.57079 -0.007397 -0.004282 -0.019351 4.07009 5.55443 4.55347 -0.006624 -0.002415 -0.013232 2.68566 3.15381 4.57519 -0.003322 -0.001556 -0.016790 12.38464 5.55174 4.56686 -0.003476 0.004635 -0.008358 6.84675 0.75726 4.58505 -0.002968 -0.003622 -0.015499 11.00314 7.95780 4.57827 0.002583 -0.001107 -0.010087 4.07342 0.75836 4.58034 0.000682 0.001336 -0.011633 13.77424 7.96210 4.57548 0.001480 0.003301 -0.007917 9.62076 5.55454 4.56482 0.004831 0.000772 -0.029408 8.23848 3.15279 4.56902 -0.000986 -0.004948 -0.024080 6.84632 5.55569 4.55539 -0.006212 0.002767 -0.018426 11.00503 3.14878 4.57718 0.002000 -0.002176 -0.020267 8.23188 7.96890 4.56217 -0.002960 0.012112 -0.025692 1.30115 0.75568 4.58370 -0.001791 -0.000066 -0.006422 5.45985 7.95232 4.58643 -0.001557 0.009123 -0.021164 9.61861 0.75387 4.58841 0.002621 0.001650 -0.013529 6.84744 3.94001 6.84073 -0.004160 -0.007340 -0.068026 5.45763 1.54618 6.88230 -0.007643 -0.012312 -0.010065 4.05662 3.94205 6.84144 -0.009872 0.004190 -0.000974 8.23160 1.54967 6.88505 0.002940 -0.001665 -0.013857 5.45474 6.35063 6.84288 -0.001768 0.012930 -0.012657 15.15472 8.75517 6.88893 -0.002016 0.000615 -0.010783 13.75426 6.36042 6.84105 -0.004264 -0.003486 -0.003195 12.38479 8.75723 6.88362 -0.004357 -0.004974 -0.010750 2.68116 1.54633 6.88221 -0.001372 -0.000209 -0.014989 12.37866 3.95114 6.87473 0.011877 0.002050 -0.007431 10.99870 1.55070 6.88792 0.007503 -0.004522 -0.013410 9.62304 3.94872 6.86558 0.000871 0.013096 -0.010548 9.61629 8.75696 6.87640 0.005425 0.010083 -0.002490 8.24463 6.37171 6.82636 0.021253 0.007429 0.009714 6.84703 8.75629 6.87977 -0.005695 0.006196 -0.001448 11.00073 6.35411 6.87425 -0.000160 0.002668 0.006276 8.33062 3.66744 9.74930 0.462128 -1.730166 0.795709 8.27647 5.50934 8.88184 -0.360804 -0.069792 0.441157 5.56119 4.89550 9.55803 0.005999 0.021798 -0.014534 4.69235 6.17300 9.55831 -0.137245 0.020241 0.060769 7.58458 4.97661 9.41079 0.464100 0.299280 0.477214 4.69734 5.24639 9.25253 -0.005768 0.114618 0.128482 8.47792 3.25307 10.75506 0.025023 1.079849 -1.407628 6.42859 4.38637 11.60254 0.834020 0.380166 0.131400 7.82443 4.64269 11.23094 -1.297736 -0.144932 -0.008169 ----------------------------------------------------------------------------------- total drift: -0.000582 0.000318 -0.000140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1519790986 eV energy without entropy= -454.1499423022 energy(sigma->0) = -454.15130017 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.790 3 0.374 0.214 7.202 7.790 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.375 0.213 7.203 7.791 13 0.375 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 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.197 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.197 7.836 26 0.365 0.273 7.197 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.275 7.199 7.840 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.199 7.836 49 0.370 0.214 7.216 7.801 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.215 7.203 7.794 53 0.365 0.216 7.210 7.790 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.792 60 0.377 0.217 7.209 7.803 61 0.376 0.216 7.202 7.794 62 0.383 0.226 7.216 7.825 63 0.375 0.214 7.205 7.793 64 0.375 0.216 7.203 7.794 65 1.030 0.692 0.335 2.057 66 1.115 0.628 0.317 2.060 67 1.161 0.649 0.352 2.162 68 1.178 0.628 0.352 2.158 69 0.153 0.625 0.000 0.778 70 0.148 0.639 0.000 0.786 71 0.153 0.625 0.000 0.778 72 0.154 0.622 0.000 0.777 73 0.528 0.673 0.088 1.289 -------------------------------------------------- tot 29.31 21.40 462.30 513.00 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): 5360.751 User time (sec): 4290.485 System time (sec): 1070.267 Elapsed time (sec): 5365.463 Maximum memory used (kb): 202240. Average memory used (kb): N/A Minor page faults: 525935 Major page faults: 8 Voluntary context switches: 3372