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 2024.10.01 18:28:11 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 2.79 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 2.80 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 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 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 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 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 0.001- 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 2.80 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 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 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 0.495 0.080- 41 2.75 36 2.76 20 2.77 29 2.77 24 2.77 25 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 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 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 2.75 24 2.77 22 2.77 21 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 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.76 41 2.76 42 2.77 18 2.77 31 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 20 2.77 27 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 2.75 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 48 2.77 31 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 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 49 2.77 37 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 53 2.80 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 2.81 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 2.77 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 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 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 33 2.77 21 2.77 35 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 0.158- 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 0.578 0.157- 18 2.75 25 2.76 36 2.76 62 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 49 2.77 25 2.77 33 2.78 43 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 34 2.78 41 2.78 42 2.78 62 2.78 45 2.79 49 2.79 53 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 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 0.078 0.158- 32 2.76 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 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 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 55 2.79 51 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 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 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 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 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.79 62 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 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.234- 66 2.16 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 60 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.534 0.412 0.327- 69 1.03 66 1.66 73 2.05 66 0.462 0.567 0.302- 69 1.03 65 1.66 62 2.16 60 2.77 67 0.246 0.509 0.331- 70 0.99 68 1.56 68 0.101 0.645 0.330- 70 0.98 67 1.56 69 0.445 0.509 0.326- 66 1.03 65 1.03 70 0.151 0.551 0.318- 68 0.98 67 0.99 71 0.597 0.340 0.376- 72 0.347 0.459 0.398- 73 0.474 0.467 0.394- 65 2.05 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 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660861100 0.662975940 0.000635360 0.411074030 0.913015650 0.000557720 0.410991030 0.663079200 0.000588830 0.160824310 0.913052060 0.000868950 0.910861910 0.412891750 0.000677440 0.911148780 0.162709410 0.001048740 0.661065790 0.412865450 0.000703140 0.160989390 0.163037680 0.000698560 0.910927360 0.912994580 0.001062630 0.910652420 0.663145300 0.000553590 0.660842500 0.912954690 0.000802610 0.160884500 0.663051700 0.000512200 0.661048080 0.162738220 0.000889990 0.411143800 0.412812080 0.000635940 0.411084740 0.162778080 0.000829880 0.160974140 0.412861960 0.000480610 0.744458440 0.745799290 0.079727320 0.744741940 0.495488930 0.079669310 0.494497450 0.746117960 0.079569810 0.994524840 0.495763500 0.079394870 0.494587700 0.995791610 0.079936450 0.244718800 0.245959640 0.079737070 0.244527090 0.996286530 0.079608860 0.994957140 0.245603820 0.079895850 0.494532330 0.495784930 0.079493370 0.244365850 0.745797080 0.079595300 0.244472890 0.495683080 0.079326500 0.994617010 0.745604320 0.079724860 0.744869480 0.245398080 0.079877160 0.744482730 0.995719390 0.080051240 0.494602790 0.245682300 0.079821750 0.994916670 0.995142830 0.080327790 0.328336700 0.328227280 0.157217400 0.077805330 0.578346700 0.156729670 0.077859220 0.328312310 0.157351960 0.827925530 0.578132000 0.157165150 0.578141940 0.078745610 0.157797950 0.578019760 0.828718980 0.157574020 0.327858100 0.078967040 0.157624750 0.827731190 0.829194370 0.157504550 0.578624450 0.578362990 0.156985960 0.578993490 0.328198010 0.157202000 0.328007210 0.578585900 0.156727740 0.828733230 0.327743650 0.157501140 0.327276900 0.830247110 0.156888390 0.077912950 0.078597020 0.157778790 0.078394110 0.827979160 0.157976780 0.828335700 0.078364850 0.157941440 0.412367450 0.409951340 0.235110150 0.411748190 0.160731730 0.236871410 0.160560390 0.410009710 0.235314470 0.661780070 0.161233200 0.237009530 0.161277320 0.661085940 0.235748020 0.910908500 0.911716600 0.237148740 0.909315360 0.662218080 0.235462040 0.661021270 0.911883280 0.236935270 0.161272480 0.160857260 0.236852620 0.910834490 0.411336120 0.236607600 0.911380430 0.161294210 0.237085280 0.662485940 0.411079760 0.236305110 0.411319020 0.912020260 0.236692610 0.411773990 0.663878640 0.234486620 0.161517360 0.911928930 0.236866390 0.661356130 0.661702130 0.236593680 0.534003410 0.412437050 0.326724750 0.462101600 0.567031160 0.301511990 0.245786200 0.508906050 0.330502010 0.100971700 0.644929960 0.330113580 0.444532000 0.509013520 0.325559530 0.151167790 0.550681900 0.317512960 0.596891010 0.339546860 0.375944400 0.346715880 0.458994030 0.397823630 0.473873310 0.466541720 0.393727610 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 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 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) 0.66086110 0.66297594 0.00063536 0.41107403 0.91301565 0.00055772 0.41099103 0.66307920 0.00058883 0.16082431 0.91305206 0.00086895 0.91086191 0.41289175 0.00067744 0.91114878 0.16270941 0.00104874 0.66106579 0.41286545 0.00070314 0.16098939 0.16303768 0.00069856 0.91092736 0.91299458 0.00106263 0.91065242 0.66314530 0.00055359 0.66084250 0.91295469 0.00080261 0.16088450 0.66305170 0.00051220 0.66104808 0.16273822 0.00088999 0.41114380 0.41281208 0.00063594 0.41108474 0.16277808 0.00082988 0.16097414 0.41286196 0.00048061 0.74445844 0.74579929 0.07972732 0.74474194 0.49548893 0.07966931 0.49449745 0.74611796 0.07956981 0.99452484 0.49576350 0.07939487 0.49458770 0.99579161 0.07993645 0.24471880 0.24595964 0.07973707 0.24452709 0.99628653 0.07960886 0.99495714 0.24560382 0.07989585 0.49453233 0.49578493 0.07949337 0.24436585 0.74579708 0.07959530 0.24447289 0.49568308 0.07932650 0.99461701 0.74560432 0.07972486 0.74486948 0.24539808 0.07987716 0.74448273 0.99571939 0.08005124 0.49460279 0.24568230 0.07982175 0.99491667 0.99514283 0.08032779 0.32833670 0.32822728 0.15721740 0.07780533 0.57834670 0.15672967 0.07785922 0.32831231 0.15735196 0.82792553 0.57813200 0.15716515 0.57814194 0.07874561 0.15779795 0.57801976 0.82871898 0.15757402 0.32785810 0.07896704 0.15762475 0.82773119 0.82919437 0.15750455 0.57862445 0.57836299 0.15698596 0.57899349 0.32819801 0.15720200 0.32800721 0.57858590 0.15672774 0.82873323 0.32774365 0.15750114 0.32727690 0.83024711 0.15688839 0.07791295 0.07859702 0.15777879 0.07839411 0.82797916 0.15797678 0.82833570 0.07836485 0.15794144 0.41236745 0.40995134 0.23511015 0.41174819 0.16073173 0.23687141 0.16056039 0.41000971 0.23531447 0.66178007 0.16123320 0.23700953 0.16127732 0.66108594 0.23574802 0.91090850 0.91171660 0.23714874 0.90931536 0.66221808 0.23546204 0.66102127 0.91188328 0.23693527 0.16127248 0.16085726 0.23685262 0.91083449 0.41133612 0.23660760 0.91138043 0.16129421 0.23708528 0.66248594 0.41107976 0.23630511 0.41131902 0.91202026 0.23669261 0.41177399 0.66387864 0.23448662 0.16151736 0.91192893 0.23686639 0.66135613 0.66170213 0.23659368 0.53400341 0.41243705 0.32672475 0.46210160 0.56703116 0.30151199 0.24578620 0.50890605 0.33050201 0.10097170 0.64492996 0.33011358 0.44453200 0.50901352 0.32555953 0.15116779 0.55068190 0.31751296 0.59689101 0.33954686 0.37594440 0.34671588 0.45899403 0.39782363 0.47387331 0.46654172 0.39372761 position of ions in cartesian coordinates (Angst): 11.00207365 6.36558759 0.01845874 9.61879206 8.76635296 0.01620311 8.23236185 6.36657905 0.01710693 6.84450053 8.76670255 0.02524509 12.38747839 3.96439515 0.01968127 11.00378581 1.56226032 0.03046843 9.61786825 3.96414263 0.02042791 2.68866419 1.56541221 0.02029485 15.16049863 8.76615066 0.03087196 13.77242362 6.36721371 0.01608312 12.38761192 8.76576765 0.02331776 5.45930357 6.36631501 0.01488065 8.23110432 1.56253694 0.02585636 6.84671254 3.96363020 0.01847559 5.46000699 1.56291965 0.02411002 4.07338330 3.96410912 0.01396288 12.38803594 7.16081900 2.31627095 11.00359633 4.75745498 2.31458562 9.61851023 7.16387872 2.31169491 13.77443617 4.76009127 2.30661248 11.00356401 9.56112935 2.32234668 4.07663737 2.36159043 2.31655421 8.23391085 9.56588134 2.31282940 12.39248158 2.35817401 2.32116716 8.23118852 4.76029703 2.30947414 6.84354767 7.16079778 2.31243545 5.45824018 4.75931912 2.30462617 15.16043793 7.15894699 2.31619948 9.61864445 2.35619859 2.32062417 13.77372461 9.56043593 2.32568161 6.84553850 2.35892754 2.31901437 16.54706427 9.55490007 2.33371605 5.45974705 3.15148616 4.56754469 4.06865535 5.55301687 4.55337495 2.68319990 3.15230258 4.57145398 12.38397204 5.55095542 4.56602670 6.84632356 0.75607884 4.58441107 11.00240820 7.95697542 4.57790536 4.07267940 0.75820491 4.57937919 13.77356890 7.96153989 4.57588709 9.62127664 5.55317328 4.56082080 8.23859130 3.15120513 4.56709728 6.84394431 5.55531356 4.55331888 11.00491185 3.14684257 4.57578802 8.23091855 7.97164781 4.55798615 1.29951159 0.75465215 4.58385442 5.45900794 7.94987201 4.58960651 9.61808578 0.75242296 4.58857980 6.84442066 3.93616270 6.83051696 5.45601875 1.54327155 6.88168581 4.05298480 3.93672314 6.83645295 8.23087682 1.54808643 6.88569853 5.45276164 6.34744069 6.84904862 15.15320511 8.75388008 6.88974291 13.75245977 6.35831097 6.84074021 12.38365462 8.75548047 6.88354110 2.67971573 1.54447683 6.88113991 12.37855083 3.94945871 6.87402149 10.99850900 1.54867222 6.88789925 9.62371443 3.94699726 6.86523343 9.61599035 8.75679569 6.87649124 8.24547410 6.37425490 6.81240191 6.84595829 8.75591878 6.88153997 11.00050070 6.35335706 6.87361708 8.20676567 3.96002933 9.49214207 8.26658215 5.44437030 8.75965057 5.54610157 4.88627994 9.60188058 4.69459947 6.19231846 9.59059575 7.75017193 4.88731182 9.45828962 4.72865912 5.28739229 9.22451735 8.49993107 3.26017152 10.92209162 6.38841399 4.40704787 11.55773603 7.84003581 4.47951729 11.43873677 -------------------------------------------------------------------------------------------------------- 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 4618 (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) : 0.4227939E+04 (-0.2538631E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14407.056687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739345 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403935.02232528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00595662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00342172 eigenvalues EBANDS = 2472.63552781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.93883595 eV energy without entropy = 4227.93541423 energy(sigma->0) = 4227.93769538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4331672E+04 (-0.3930137E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14407.056687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739345 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403935.02232528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00595662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00597305 eigenvalues EBANDS = -1859.03875633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.73289685 eV energy without entropy = -103.73886990 energy(sigma->0) = -103.73488787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3225056E+03 (-0.3020533E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14407.056687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739345 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403935.02232528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00595662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00579749 eigenvalues EBANDS = -2181.54419159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.23850768 eV energy without entropy = -426.24430517 energy(sigma->0) = -426.24044018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8533593E+01 (-0.8414702E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14407.056687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739345 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403935.02232528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00595662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01179582 eigenvalues EBANDS = -2190.08378271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77210047 eV energy without entropy = -434.78389629 energy(sigma->0) = -434.77603241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.3064269E+00 (-0.3055726E+00) number of electron 674.0000009 magnetization 69.8685880 augmentation part 188.2961101 magnetization 53.6615801 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14407.056687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99558E+01 rms(broyden)= 0.99554E+01 rms(prec ) = 0.10032E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739345 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403935.02232528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00595662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01138400 eigenvalues EBANDS = -2190.38979782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07852740 eV energy without entropy = -435.08991140 energy(sigma->0) = -435.08232207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4679573E+02 (-0.1102716E+02) number of electron 674.0000010 magnetization 67.2207014 augmentation part 199.4793655 magnetization 50.6392183 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.876585 electrons x Angstroem Tr[quadrupol] -14393.550585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022480 eV added-field ion interaction 7.465552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73253E+01 rms(broyden)= 0.73248E+01 rms(prec ) = 0.78985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09537943 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403089.66231717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.80134342 PAW double counting = 52065.21165247 -50357.17846072 entropy T*S EENTRO = 0.01085671 eigenvalues EBANDS = -2911.36819293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.28280088 eV energy without entropy = -388.29365758 energy(sigma->0) = -388.28641978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.4351879E+03 (-0.4645727E+02) number of electron 674.0000008 magnetization 65.7401845 augmentation part 180.9996753 magnetization 46.6946653 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.627330 electrons x Angstroem Tr[quadrupol] -14399.933839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.284933 eV added-field ion interaction -333.271016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15865E+02 rms(broyden)= 0.15865E+02 rms(prec ) = 0.21112E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5808 1.0368 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1019.09635846 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403882.75935838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.62039392 PAW double counting = 55829.07966447 -54152.76453374 entropy T*S EENTRO = -0.00318719 eigenvalues EBANDS = -2172.54700882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.47073335 eV energy without entropy = -823.46754616 energy(sigma->0) = -823.46967095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9940 total energy-change (2. order) : 0.3286762E+03 (-0.1043970E+02) number of electron 674.0000010 magnetization 62.8242057 augmentation part 195.3892647 magnetization 51.1876405 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.637737 electrons x Angstroem Tr[quadrupol] -14408.365054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078468 eV added-field ion interaction 72.584687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91303E+01 rms(broyden)= 0.91300E+01 rms(prec ) = 0.10190E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6129 1.3625 0.3169 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.15852663 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403671.51246832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.36742770 PAW double counting = 57797.02727223 -56144.55518091 entropy T*S EENTRO = -0.00600438 eigenvalues EBANDS = -2438.08106668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.79455580 eV energy without entropy = -494.78855142 energy(sigma->0) = -494.79255434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.5407439E+02 (-0.6655432E+01) number of electron 674.0000009 magnetization 60.4102578 augmentation part 198.7953855 magnetization 48.9779836 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.082859 electrons x Angstroem Tr[quadrupol] -14387.391657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034304 eV added-field ion interaction -38.299897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67739E+01 rms(broyden)= 0.67736E+01 rms(prec ) = 0.94210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6978 1.6603 0.6570 0.3574 0.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.31810655 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403060.03796253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10843571 PAW double counting = 60593.87286769 -58971.60595560 entropy T*S EENTRO = -0.00944143 eigenvalues EBANDS = -2859.17315222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.72016391 eV energy without entropy = -440.71072248 energy(sigma->0) = -440.71701677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) : 0.6940701E+02 (-0.3637696E+01) number of electron 674.0000010 magnetization 58.2254756 augmentation part 199.5791077 magnetization 42.5538074 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.964550 electrons x Angstroem Tr[quadrupol] -14420.521914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.112909 eV added-field ion interaction -81.207640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23489E+01 rms(broyden)= 0.23487E+01 rms(prec ) = 0.29605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.7671 0.6687 0.6687 0.3281 0.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1272.33175832 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403806.88728289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.91606898 PAW double counting = 60852.05849795 -59223.87425076 entropy T*S EENTRO = -0.02298189 eigenvalues EBANDS = -2008.64190464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.31315700 eV energy without entropy = -371.29017511 energy(sigma->0) = -371.30549637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.1917219E+01 (-0.1591579E+01) number of electron 674.0000010 magnetization 56.7494855 augmentation part 201.1122344 magnetization 40.1617900 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.709439 electrons x Angstroem Tr[quadrupol] -14418.492838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014724 eV added-field ion interaction -35.675831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31396E+01 rms(broyden)= 0.31391E+01 rms(prec ) = 0.36521E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6972 2.0811 0.6824 0.5039 0.5039 0.2935 0.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.96175204 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403668.58665385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96136745 PAW double counting = 61473.44329970 -59850.22837230 entropy T*S EENTRO = -0.00889552 eigenvalues EBANDS = -2188.57981170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.23037626 eV energy without entropy = -373.22148075 energy(sigma->0) = -373.22741109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10050 total energy-change (2. order) : 0.1287145E+01 (-0.4210479E+00) number of electron 674.0000010 magnetization 55.4054084 augmentation part 201.1126271 magnetization 37.6185201 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.165405 electrons x Angstroem Tr[quadrupol] -14417.538870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000800 eV added-field ion interaction -6.343771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21986E+01 rms(broyden)= 0.21986E+01 rms(prec ) = 0.27879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6581 2.1386 0.6663 0.5292 0.5292 0.1182 0.3126 0.3126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30773560 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403644.31456203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23807806 PAW double counting = 62053.95625908 -60435.96656235 entropy T*S EENTRO = 0.00712773 eigenvalues EBANDS = -2234.97824500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.94323098 eV energy without entropy = -371.95035871 energy(sigma->0) = -371.94560689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.2705753E+01 (-0.2815652E+00) number of electron 674.0000010 magnetization 53.9345227 augmentation part 200.8854542 magnetization 38.1684491 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.009005 electrons x Angstroem Tr[quadrupol] -14412.584247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.372233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14528E+01 rms(broyden)= 0.14527E+01 rms(prec ) = 0.15434E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6707 2.0852 0.6692 0.6692 0.6223 0.6223 0.1182 0.2897 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28007154 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403569.02175716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.50402008 PAW double counting = 62366.60224233 -60751.39492953 entropy T*S EENTRO = -0.00633555 eigenvalues EBANDS = -2312.41923328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.64898364 eV energy without entropy = -374.64264809 energy(sigma->0) = -374.64687179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.4808919E+01 (-0.1592248E+00) number of electron 674.0000010 magnetization 52.7978999 augmentation part 200.7577981 magnetization 36.8429760 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.063547 electrons x Angstroem Tr[quadrupol] -14408.522382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 2.058013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14810E+01 rms(broyden)= 0.14810E+01 rms(prec ) = 0.17256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6527 2.0029 0.8973 0.8973 0.5394 0.5394 0.1182 0.3129 0.3129 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71020260 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403504.25478952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.44819333 PAW double counting = 62286.29512444 -60669.17814245 entropy T*S EENTRO = -0.00183844 eigenvalues EBANDS = -2383.28359053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45790264 eV energy without entropy = -379.45606420 energy(sigma->0) = -379.45728982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.1946795E+01 (-0.8375331E-01) number of electron 674.0000010 magnetization 50.4828363 augmentation part 200.6414305 magnetization 34.4492024 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.103735 electrons x Angstroem Tr[quadrupol] -14407.878123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 3.050006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12322E+01 rms(broyden)= 0.12322E+01 rms(prec ) = 0.14793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6905 1.9514 1.2040 1.2040 0.5162 0.5162 0.5119 0.1182 0.3600 0.3085 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70199812 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403496.08097087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.21154070 PAW double counting = 62148.33059723 -60528.62336663 entropy T*S EENTRO = -0.00486338 eigenvalues EBANDS = -2395.74657095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.40469786 eV energy without entropy = -381.39983448 energy(sigma->0) = -381.40307673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.6320244E+01 (-0.1910392E+00) number of electron 674.0000010 magnetization 47.4423863 augmentation part 200.3880852 magnetization 32.2182525 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.268345 electrons x Angstroem Tr[quadrupol] -14407.039266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002107 eV added-field ion interaction 14.295016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12214E+01 rms(broyden)= 0.12214E+01 rms(prec ) = 0.13974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7173 2.0925 1.3753 1.3753 0.6931 0.5465 0.5465 0.1182 0.3629 0.2847 0.2847 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.94521648 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403487.18466872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.90215388 PAW double counting = 62146.24376628 -60525.02688324 entropy T*S EENTRO = -0.00836684 eigenvalues EBANDS = -2419.40309747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.72494171 eV energy without entropy = -387.71657487 energy(sigma->0) = -387.72215277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.4111221E+01 (-0.1562402E+00) number of electron 674.0000010 magnetization 45.8637712 augmentation part 200.2614759 magnetization 31.1679559 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.478196 electrons x Angstroem Tr[quadrupol] -14405.798433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006690 eV added-field ion interaction 31.180990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84990E+00 rms(broyden)= 0.84988E+00 rms(prec ) = 0.95405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7140 2.1945 1.5255 1.2250 0.8038 0.5710 0.5710 0.1182 0.4383 0.3197 0.3197 0.2792 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.82660726 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403464.05879824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.82735638 PAW double counting = 62234.19445645 -60612.96878698 entropy T*S EENTRO = -0.00813639 eigenvalues EBANDS = -2460.45579942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.83616301 eV energy without entropy = -391.82802662 energy(sigma->0) = -391.83345088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.2288203E+01 (-0.3731046E-01) number of electron 674.0000010 magnetization 44.3619641 augmentation part 200.2899051 magnetization 30.1953349 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.557888 electrons x Angstroem Tr[quadrupol] -14404.893729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009105 eV added-field ion interaction 36.377376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81605E+00 rms(broyden)= 0.81604E+00 rms(prec ) = 0.92152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 2.1977 1.7838 0.9349 0.9349 0.5926 0.5926 0.4484 0.4484 0.1182 0.3881 0.3070 0.2433 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.02057824 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403442.25872080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.04256406 PAW double counting = 62214.11151501 -60592.90676740 entropy T*S EENTRO = -0.01179230 eigenvalues EBANDS = -2487.92868079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.12436605 eV energy without entropy = -394.11257376 energy(sigma->0) = -394.12043529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) :-0.1784953E+01 (-0.2969765E-01) number of electron 674.0000010 magnetization 41.4192060 augmentation part 200.3321906 magnetization 27.8843980 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.597032 electrons x Angstroem Tr[quadrupol] -14404.125235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010428 eV added-field ion interaction 38.929770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79735E+00 rms(broyden)= 0.79734E+00 rms(prec ) = 0.91094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7574 2.3974 1.9197 1.1534 1.1534 0.5543 0.5543 0.6699 0.6699 0.1182 0.3612 0.2970 0.2970 0.2552 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.57164939 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403424.48585028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.81626713 PAW double counting = 62163.55416473 -60542.11700906 entropy T*S EENTRO = -0.01469088 eigenvalues EBANDS = -2509.04078770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.90931875 eV energy without entropy = -395.89462787 energy(sigma->0) = -395.90442179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11832 total energy-change (2. order) :-0.2889355E+01 (-0.7462527E-01) number of electron 674.0000010 magnetization 37.7143407 augmentation part 200.3512074 magnetization 25.3700152 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.651010 electrons x Angstroem Tr[quadrupol] -14403.745395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012399 eV added-field ion interaction 44.391818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75040E+00 rms(broyden)= 0.75039E+00 rms(prec ) = 0.83548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7828 2.7788 2.0034 1.3470 1.3470 0.5536 0.5536 0.6765 0.6765 0.1182 0.3906 0.2993 0.2993 0.2722 0.2030 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.03172660 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403411.52896528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.81832102 PAW double counting = 62076.98204977 -60454.92352506 entropy T*S EENTRO = -0.00899642 eigenvalues EBANDS = -2528.97622260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.79867403 eV energy without entropy = -398.78967761 energy(sigma->0) = -398.79567523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12272 total energy-change (2. order) :-0.3172818E+01 (-0.9057086E-01) number of electron 674.0000010 magnetization 32.2528106 augmentation part 200.3158264 magnetization 21.1165447 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.722601 electrons x Angstroem Tr[quadrupol] -14403.170863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015276 eV added-field ion interaction 44.961586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57026E+00 rms(broyden)= 0.57025E+00 rms(prec ) = 0.60671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8705 3.8538 2.1740 1.5102 1.5102 0.7217 0.7217 0.5603 0.5603 0.5667 0.1182 0.3318 0.3318 0.3137 0.2520 0.2039 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.59861808 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403402.87982726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.49999655 PAW double counting = 61977.89059658 -60355.01378754 entropy T*S EENTRO = -0.01152455 eigenvalues EBANDS = -2539.86250199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.97149221 eV energy without entropy = -401.95996766 energy(sigma->0) = -401.96765069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12924 total energy-change (2. order) :-0.4859877E+01 (-0.1441211E+00) number of electron 674.0000010 magnetization 26.8019164 augmentation part 200.1545406 magnetization 17.5528598 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.725640 electrons x Angstroem Tr[quadrupol] -14403.010487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015404 eV added-field ion interaction 32.160449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47946E+00 rms(broyden)= 0.47944E+00 rms(prec ) = 0.48941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9211 4.9100 2.2697 1.5830 1.5830 0.7647 0.7647 0.5616 0.5616 0.5222 0.1182 0.4224 0.3283 0.3067 0.3067 0.2544 0.2032 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.79735167 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403407.21221613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.66983808 PAW double counting = 61837.72091864 -60213.65774845 entropy T*S EENTRO = -0.01711012 eigenvalues EBANDS = -2524.93934122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.83136961 eV energy without entropy = -406.81425949 energy(sigma->0) = -406.82566624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12599 total energy-change (2. order) :-0.3756478E+01 (-0.1172474E+00) number of electron 674.0000010 magnetization 24.3209260 augmentation part 200.0146581 magnetization 17.2812610 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.609870 electrons x Angstroem Tr[quadrupol] -14403.891220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010881 eV added-field ion interaction 25.209880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46431E+00 rms(broyden)= 0.46430E+00 rms(prec ) = 0.47194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 5.1584 2.3111 1.6146 1.6146 0.7711 0.7711 0.5618 0.5618 0.4698 0.4698 0.1182 0.3413 0.2847 0.2847 0.2853 0.2303 0.2042 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.85130595 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403418.92929199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60520105 PAW double counting = 61716.32903974 -60091.49263218 entropy T*S EENTRO = -0.02791327 eigenvalues EBANDS = -2507.73049452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58784730 eV energy without entropy = -410.55993403 energy(sigma->0) = -410.57854288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.1217813E+01 (-0.2438247E-01) number of electron 674.0000010 magnetization 24.4566644 augmentation part 199.9740083 magnetization 18.6461116 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.543445 electrons x Angstroem Tr[quadrupol] -14405.639380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008640 eV added-field ion interaction 41.921339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47366E+00 rms(broyden)= 0.47366E+00 rms(prec ) = 0.48041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 5.0915 2.2985 1.6008 1.6008 0.7742 0.7742 0.5615 0.5615 0.4938 0.4938 0.1182 0.3371 0.3021 0.3021 0.2750 0.2429 0.2038 0.1949 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.56500603 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403429.02543893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57310989 PAW double counting = 61673.59561159 -60048.66788101 entropy T*S EENTRO = -0.03142972 eigenvalues EBANDS = -2514.62157602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80566025 eV energy without entropy = -411.77423053 energy(sigma->0) = -411.79518368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) : 0.1528135E-01 (-0.1394737E-02) number of electron 674.0000010 magnetization 25.2520816 augmentation part 199.9779649 magnetization 19.3670781 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.570928 electrons x Angstroem Tr[quadrupol] -14406.118699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009536 eV added-field ion interaction 54.261944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47349E+00 rms(broyden)= 0.47349E+00 rms(prec ) = 0.48342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8455 5.0319 2.3009 1.5897 1.5897 0.5275 0.7797 0.7797 0.5611 0.5611 0.5122 0.5122 0.1182 0.3271 0.3031 0.3031 0.2971 0.2443 0.2039 0.1919 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.90471521 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403428.34114721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58597700 PAW double counting = 61675.53614102 -60050.61455520 entropy T*S EENTRO = -0.03151609 eigenvalues EBANDS = -2527.63693153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79037890 eV energy without entropy = -411.75886280 energy(sigma->0) = -411.77987353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10594 total energy-change (2. order) : 0.2777383E+00 (-0.2341066E-02) number of electron 674.0000010 magnetization 26.2557223 augmentation part 200.0010899 magnetization 19.9005213 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.584417 electrons x Angstroem Tr[quadrupol] -14405.785570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009992 eV added-field ion interaction 60.775041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48308E+00 rms(broyden)= 0.48307E+00 rms(prec ) = 0.49444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 5.2841 2.3132 1.6109 1.5693 1.5693 0.8040 0.8040 0.5590 0.5590 0.5735 0.5735 0.4781 0.1182 0.3466 0.3466 0.2942 0.2942 0.2503 0.2038 0.1955 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.41735674 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403418.17724451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80427493 PAW double counting = 61684.89546185 -60059.99834000 entropy T*S EENTRO = -0.03036672 eigenvalues EBANDS = -2544.23072080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51264059 eV energy without entropy = -411.48227387 energy(sigma->0) = -411.50251835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12853 total energy-change (2. order) : 0.4427936E-01 (-0.8668275E-02) number of electron 674.0000010 magnetization 29.2967155 augmentation part 200.0252543 magnetization 22.3730894 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.504865 electrons x Angstroem Tr[quadrupol] -14403.529958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007457 eV added-field ion interaction 34.426301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69427E+00 rms(broyden)= 0.69426E+00 rms(prec ) = 0.82931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 5.5014 2.9776 2.3037 1.5451 1.5451 0.8739 0.8739 0.5582 0.5582 0.6080 0.6080 0.5071 0.1182 0.3547 0.3547 0.3019 0.3019 0.2509 0.2301 0.2039 0.1927 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.07115126 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403401.51764529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10992677 PAW double counting = 61697.17068794 -60072.26751720 entropy T*S EENTRO = -0.02361991 eigenvalues EBANDS = -2534.81828272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46836123 eV energy without entropy = -411.44474132 energy(sigma->0) = -411.46048793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13394 total energy-change (2. order) : 0.1261822E+01 (-0.1200930E-01) number of electron 674.0000010 magnetization 29.5492352 augmentation part 200.0119929 magnetization 21.0558802 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.537054 electrons x Angstroem Tr[quadrupol] -14401.937176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008438 eV added-field ion interaction 27.007014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73778E+00 rms(broyden)= 0.73777E+00 rms(prec ) = 0.90109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 5.3260 3.6432 2.2993 1.5423 1.5423 0.8652 0.8652 0.5578 0.5578 0.6072 0.6072 0.4946 0.1182 0.3515 0.3515 0.2962 0.2962 0.2511 0.2530 0.2530 0.2037 0.1953 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.65088360 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403388.48032444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69513499 PAW double counting = 61736.30017220 -60111.25900268 entropy T*S EENTRO = -0.01784391 eigenvalues EBANDS = -2540.90249646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20653878 eV energy without entropy = -410.18869487 energy(sigma->0) = -410.20059081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) : 0.3809928E+00 (-0.3968250E-03) number of electron 674.0000010 magnetization 25.0393735 augmentation part 200.0116768 magnetization 16.4520241 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.529402 electrons x Angstroem Tr[quadrupol] -14401.609403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008199 eV added-field ion interaction 21.883632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74848E+00 rms(broyden)= 0.74848E+00 rms(prec ) = 0.91587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9126 5.8656 2.1904 1.7635 1.5421 1.5421 1.2622 0.9536 0.9536 0.5586 0.5586 0.6138 0.6138 0.4815 0.4815 0.1182 0.3774 0.3312 0.3039 0.3039 0.2516 0.2516 0.2037 0.1942 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.52773957 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403387.88568571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10218849 PAW double counting = 61738.96206798 -60113.91117641 entropy T*S EENTRO = -0.01797183 eigenvalues EBANDS = -2536.40964594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82554593 eV energy without entropy = -409.80757410 energy(sigma->0) = -409.81955532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15242 total energy-change (2. order) :-0.1136059E+01 (-0.1569447E-01) number of electron 674.0000010 magnetization 23.8863982 augmentation part 199.9928887 magnetization 17.6493212 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.384004 electrons x Angstroem Tr[quadrupol] -14402.566218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004314 eV added-field ion interaction 14.727650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95925E+00 rms(broyden)= 0.95924E+00 rms(prec ) = 0.12013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 5.8907 2.1938 1.6660 1.6660 1.5407 1.5407 0.9598 0.9598 0.5586 0.5586 0.6165 0.6165 0.4914 0.4914 0.1182 0.3746 0.3320 0.3045 0.3045 0.2521 0.2521 0.2037 0.1942 0.1845 0.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.37564354 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403400.74369420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07435996 PAW double counting = 61720.65497319 -60095.91280215 entropy T*S EENTRO = -0.02645909 eigenvalues EBANDS = -2516.19056433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96160516 eV energy without entropy = -410.93514607 energy(sigma->0) = -410.95278547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11773 total energy-change (2. order) : 0.2491206E+00 (-0.1320678E-02) number of electron 674.0000010 magnetization 26.4036004 augmentation part 199.9730842 magnetization 20.7959340 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.335995 electrons x Angstroem Tr[quadrupol] -14402.900929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003303 eV added-field ion interaction 11.883904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10081E+01 rms(broyden)= 0.10081E+01 rms(prec ) = 0.12718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9375 5.8012 3.8411 2.1074 1.5538 1.5538 0.9663 0.9663 0.7791 0.7791 0.5588 0.5588 0.6167 0.6167 0.4868 0.4868 0.1182 0.3758 0.3334 0.3041 0.3041 0.2516 0.2516 0.2037 0.1939 0.1847 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.53290872 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403407.28115372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36200001 PAW double counting = 61710.50795063 -60085.76126201 entropy T*S EENTRO = -0.01839784 eigenvalues EBANDS = -2506.86146826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71248454 eV energy without entropy = -410.69408670 energy(sigma->0) = -410.70635192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12636 total energy-change (2. order) : 0.7037743E+00 (-0.3035100E-02) number of electron 674.0000010 magnetization 30.3130335 augmentation part 200.0230181 magnetization 23.2651385 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.419054 electrons x Angstroem Tr[quadrupol] -14402.044463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005137 eV added-field ion interaction 14.821609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94058E+00 rms(broyden)= 0.94058E+00 rms(prec ) = 0.11839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 6.5843 5.6760 2.0210 1.5845 1.5845 1.0739 1.0739 1.0362 1.0362 0.5591 0.5591 0.6219 0.6219 0.5386 0.5386 0.1182 0.3722 0.3329 0.3329 0.2955 0.2955 0.2471 0.2471 0.2037 0.1940 0.1864 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.46877877 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403391.98789770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.08556113 PAW double counting = 61749.47976414 -60125.00959590 entropy T*S EENTRO = -0.03151441 eigenvalues EBANDS = -2524.82074418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00871021 eV energy without entropy = -409.97719581 energy(sigma->0) = -409.99820541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14771 total energy-change (2. order) : 0.2827363E-01 (-0.9046000E-02) number of electron 674.0000010 magnetization 36.4294184 augmentation part 200.0595319 magnetization 27.2780131 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.483056 electrons x Angstroem Tr[quadrupol] -14401.278551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006826 eV added-field ion interaction 17.085314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88225E+00 rms(broyden)= 0.88224E+00 rms(prec ) = 0.11028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 10.6381 5.7732 2.1673 1.6278 1.6278 1.1972 1.1972 1.0986 1.0986 0.5594 0.5594 0.6400 0.6400 0.5843 0.4706 0.4706 0.1182 0.3519 0.3519 0.3010 0.3010 0.2750 0.2475 0.2475 0.2037 0.1941 0.1850 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.73079524 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403379.62274419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34757660 PAW double counting = 61794.50622797 -60170.31524322 entropy T*S EENTRO = -0.01570263 eigenvalues EBANDS = -2539.41828429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98043658 eV energy without entropy = -409.96473395 energy(sigma->0) = -409.97520237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16038 total energy-change (2. order) : 0.1758084E+00 (-0.2059273E-01) number of electron 674.0000010 magnetization 25.9918411 augmentation part 200.0460110 magnetization 15.6942170 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.539571 electrons x Angstroem Tr[quadrupol] -14400.601040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008517 eV added-field ion interaction 19.084229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97852E+00 rms(broyden)= 0.97851E+00 rms(prec ) = 0.11050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0545 7.3907 6.1391 2.1392 1.6397 1.6397 1.1538 1.1538 1.0815 1.0815 0.5593 0.5593 0.6346 0.6346 0.6349 0.2841 0.4590 0.4590 0.1182 0.3497 0.3497 0.3011 0.3011 0.2664 0.2475 0.2475 0.2037 0.1942 0.1850 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.72801921 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403368.15471343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.99310716 PAW double counting = 61808.89777546 -60184.62003548 entropy T*S EENTRO = 0.00720276 eigenvalues EBANDS = -2553.46292174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80462815 eV energy without entropy = -409.81183091 energy(sigma->0) = -409.80702907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16388 total energy-change (2. order) :-0.1412065E+01 (-0.3447423E-01) number of electron 674.0000010 magnetization 15.8569822 augmentation part 200.0090710 magnetization 8.3874577 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.382460 electrons x Angstroem Tr[quadrupol] -14404.254016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004279 eV added-field ion interaction 27.220751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69089E+00 rms(broyden)= 0.69088E+00 rms(prec ) = 0.82953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 8.6767 2.6090 2.6090 2.2467 1.8045 1.8045 1.0446 1.0446 1.0485 1.0485 0.5594 0.5594 0.6439 0.6439 0.6549 0.5241 0.5241 0.1182 0.3596 0.3596 0.3365 0.2997 0.2997 0.2500 0.2500 0.2316 0.2037 0.1942 0.1850 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.86877851 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403414.12389304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79137244 PAW double counting = 61738.30439005 -60113.97654954 entropy T*S EENTRO = -0.02226037 eigenvalues EBANDS = -2514.86546892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21669295 eV energy without entropy = -411.19443258 energy(sigma->0) = -411.20927283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17230 total energy-change (2. order) :-0.1262084E+01 (-0.6485800E-01) number of electron 674.0000010 magnetization 10.2934580 augmentation part 199.9290896 magnetization 7.3487709 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.029239 electrons x Angstroem Tr[quadrupol] -14408.000119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 1.034157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66588E+00 rms(broyden)= 0.66585E+00 rms(prec ) = 0.72427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 12.2831 2.9399 2.9399 2.2735 1.8812 1.8812 0.9915 0.9915 1.0428 1.0428 0.5594 0.5594 0.6641 0.6641 0.5908 0.5908 0.5448 0.4162 0.1182 0.3494 0.3494 0.3003 0.3003 0.2616 0.2462 0.2462 0.2037 0.1939 0.1843 0.1906 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68643909 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403471.68951073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31966515 PAW double counting = 61609.88713714 -59985.42104058 entropy T*S EENTRO = -0.01176577 eigenvalues EBANDS = -2431.05663939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47877718 eV energy without entropy = -412.46701140 energy(sigma->0) = -412.47485525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16450 total energy-change (2. order) :-0.1563320E+01 (-0.3262530E-01) number of electron 674.0000010 magnetization 6.4485660 augmentation part 199.9466976 magnetization 5.0937701 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.064826 electrons x Angstroem Tr[quadrupol] -14410.410195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -4.227023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51473E+00 rms(broyden)= 0.51472E+00 rms(prec ) = 0.52470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2184 14.7066 3.0767 3.0767 2.2107 1.9069 1.9069 0.9666 0.9666 1.0193 1.0193 0.5593 0.5593 0.6986 0.6986 0.5962 0.5614 0.5614 0.4912 0.1182 0.3511 0.3511 0.3183 0.3003 0.3003 0.2513 0.2476 0.2362 0.2037 0.1942 0.1851 0.1741 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.42516128 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403497.53401584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68002464 PAW double counting = 61533.71943305 -59909.43157695 entropy T*S EENTRO = 0.00661121 eigenvalues EBANDS = -2399.71467285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04209754 eV energy without entropy = -414.04870875 energy(sigma->0) = -414.04430128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14620 total energy-change (2. order) :-0.6089685E+00 (-0.7862228E-02) number of electron 674.0000010 magnetization 5.2464348 augmentation part 199.9773197 magnetization 4.2658960 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.219943 electrons x Angstroem Tr[quadrupol] -14411.662012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001415 eV added-field ion interaction -9.091693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37776E+00 rms(broyden)= 0.37776E+00 rms(prec ) = 0.39542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 15.3902 3.1989 3.1989 2.1494 1.9633 1.9633 1.0565 1.0565 0.9162 0.9162 0.7304 0.7304 0.7080 0.5591 0.5591 0.6007 0.6007 0.4276 0.4031 0.4031 0.1182 0.3320 0.3320 0.2993 0.2993 0.2527 0.2493 0.2412 0.2037 0.1942 0.1851 0.1732 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.55919857 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403508.28633716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98774148 PAW double counting = 61525.58174340 -59901.77795794 entropy T*S EENTRO = 0.01343876 eigenvalues EBANDS = -2383.53583107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65106602 eV energy without entropy = -414.66450478 energy(sigma->0) = -414.65554560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13073 total energy-change (2. order) :-0.2093688E+00 (-0.3290033E-02) number of electron 674.0000010 magnetization 3.4216464 augmentation part 199.9966700 magnetization 2.6360406 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.196051 electrons x Angstroem Tr[quadrupol] -14412.414696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001124 eV added-field ion interaction -12.198660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33605E+00 rms(broyden)= 0.33605E+00 rms(prec ) = 0.36760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 17.3361 3.1922 3.1922 2.1597 2.1597 1.7482 1.3057 1.3057 0.8794 0.8794 0.8674 0.8674 0.5593 0.5593 0.6853 0.6453 0.6453 0.5141 0.5141 0.1182 0.3627 0.3627 0.3375 0.3001 0.3001 0.2919 0.2495 0.2495 0.2354 0.2037 0.1942 0.1850 0.1733 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.45252321 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403513.66751778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74797991 PAW double counting = 61562.61166094 -59939.38359511 entropy T*S EENTRO = 0.00705256 eigenvalues EBANDS = -2374.43547651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86043485 eV energy without entropy = -414.86748741 energy(sigma->0) = -414.86278570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12516 total energy-change (2. order) :-0.4094741E-01 (-0.2595547E-02) number of electron 674.0000010 magnetization 1.9749197 augmentation part 200.0312553 magnetization 1.5672989 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.239145 electrons x Angstroem Tr[quadrupol] -14413.113264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001673 eV added-field ion interaction -17.734097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29621E+00 rms(broyden)= 0.29621E+00 rms(prec ) = 0.34404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 18.9807 3.1044 3.1044 2.2703 2.2703 1.5324 1.4144 1.4144 0.8884 0.8884 0.9359 0.9359 0.5593 0.5593 0.6489 0.6489 0.6384 0.5378 0.5378 0.1182 0.3918 0.3554 0.3554 0.3214 0.3033 0.3033 0.2743 0.2501 0.2501 0.2375 0.2037 0.1942 0.1850 0.1733 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.91653689 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403518.45298271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56976335 PAW double counting = 61595.61534919 -59973.13609207 entropy T*S EENTRO = 0.00185807 eigenvalues EBANDS = -2363.22275290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90138226 eV energy without entropy = -414.90324032 energy(sigma->0) = -414.90200161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11654 total energy-change (2. order) :-0.1024250E+00 (-0.1555675E-02) number of electron 674.0000010 magnetization 0.7148925 augmentation part 200.0603182 magnetization 0.6127586 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.291316 electrons x Angstroem Tr[quadrupol] -14413.415356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002483 eV added-field ion interaction -21.602909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24107E+00 rms(broyden)= 0.24107E+00 rms(prec ) = 0.27070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 20.9443 3.0259 3.0259 2.3572 2.3572 1.5823 1.5823 1.4450 0.8960 0.8960 1.0185 1.0185 0.5593 0.5593 0.6721 0.6721 0.6246 0.6246 0.5816 0.4887 0.1182 0.3670 0.3670 0.3278 0.3023 0.3023 0.2933 0.2511 0.2488 0.2376 0.2037 0.1942 0.1849 0.1863 0.1731 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.04691587 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403517.12390417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32875267 PAW double counting = 61603.38969608 -59981.29283164 entropy T*S EENTRO = 0.00032850 eigenvalues EBANDS = -2360.15970252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00380728 eV energy without entropy = -415.00413578 energy(sigma->0) = -415.00391678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11845 total energy-change (2. order) :-0.3368318E+00 (-0.1690729E-02) number of electron 674.0000010 magnetization 0.5139208 augmentation part 200.1000047 magnetization 0.6697188 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.319608 electrons x Angstroem Tr[quadrupol] -14413.357898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002988 eV added-field ion interaction -24.654553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18957E+00 rms(broyden)= 0.18957E+00 rms(prec ) = 0.20538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 21.7932 2.9882 2.9882 2.3783 2.3783 1.6695 1.6695 1.5362 0.8964 0.8964 1.0275 1.0275 0.5593 0.5593 0.6852 0.6852 0.6432 0.6432 0.5926 0.4723 0.1182 0.3689 0.3689 0.3221 0.3221 0.2992 0.2992 0.2976 0.2504 0.2485 0.2361 0.2037 0.1942 0.1850 0.1736 0.1685 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.99476564 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403506.50995672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82315114 PAW double counting = 61611.97930198 -59990.21796801 entropy T*S EENTRO = 0.00066612 eigenvalues EBANDS = -2367.21753719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34063912 eV energy without entropy = -415.34130524 energy(sigma->0) = -415.34086116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.3214387E+00 (-0.6106006E-03) number of electron 674.0000010 magnetization 0.9523489 augmentation part 200.1122455 magnetization 1.1426915 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.313299 electrons x Angstroem Tr[quadrupol] -14413.115451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002872 eV added-field ion interaction -24.167846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15520E+00 rms(broyden)= 0.15520E+00 rms(prec ) = 0.16850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 22.2593 2.9516 2.9516 2.4334 2.4334 1.6948 1.6948 1.6883 1.0573 1.0573 0.8965 0.8965 0.7203 0.7203 0.5593 0.5593 0.6515 0.6515 0.5905 0.5132 0.5132 0.1182 0.3695 0.3695 0.3353 0.3018 0.3018 0.3091 0.2605 0.2490 0.2490 0.2357 0.2037 0.1942 0.1850 0.1733 0.1691 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.48158942 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403495.98872139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41814221 PAW double counting = 61619.25567787 -59997.58203353 entropy T*S EENTRO = 0.00036309 eigenvalues EBANDS = -2378.05403339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66207779 eV energy without entropy = -415.66244089 energy(sigma->0) = -415.66219883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10504 total energy-change (2. order) :-0.2044629E+00 (-0.4325469E-03) number of electron 674.0000010 magnetization 1.4389779 augmentation part 200.1158349 magnetization 1.5186760 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.283684 electrons x Angstroem Tr[quadrupol] -14412.697087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002354 eV added-field ion interaction -21.883349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12250E+00 rms(broyden)= 0.12250E+00 rms(prec ) = 0.13184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 22.4155 2.9375 2.9375 2.4117 2.4117 1.8396 1.6819 1.6819 1.1153 1.1153 0.8973 0.8973 0.7469 0.7469 0.5593 0.5593 0.6526 0.6526 0.5472 0.5472 0.5440 0.4246 0.1182 0.3620 0.3620 0.3218 0.3028 0.3028 0.2880 0.2521 0.2480 0.2455 0.2333 0.2037 0.1942 0.1850 0.1732 0.1690 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.76660349 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403483.66144623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14596952 PAW double counting = 61629.26005057 -60007.62286904 entropy T*S EENTRO = -0.00073637 eigenvalues EBANDS = -2392.56105053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86654067 eV energy without entropy = -415.86580430 energy(sigma->0) = -415.86629521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10769 total energy-change (2. order) :-0.1591627E+00 (-0.4311372E-03) number of electron 674.0000010 magnetization 1.7560112 augmentation part 200.1219630 magnetization 1.7012708 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.252228 electrons x Angstroem Tr[quadrupol] -14412.220716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001861 eV added-field ion interaction -18.704322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94898E-01 rms(broyden)= 0.94897E-01 rms(prec ) = 0.99584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 22.4279 2.9272 2.9272 2.3639 2.3639 1.9655 1.6811 1.6811 1.1684 1.1684 0.8982 0.8982 0.7215 0.7215 0.7022 0.7022 0.5593 0.5593 0.5969 0.5969 0.5053 0.5053 0.1182 0.3633 0.3633 0.3178 0.3048 0.3048 0.2880 0.2880 0.2507 0.2461 0.2461 0.2345 0.2037 0.1942 0.1850 0.1732 0.1690 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.94612418 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403469.40693216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91923826 PAW double counting = 61634.49330476 -60012.85965474 entropy T*S EENTRO = -0.00144609 eigenvalues EBANDS = -2409.92327554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02570341 eV energy without entropy = -416.02425732 energy(sigma->0) = -416.02522138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) :-0.9384340E-01 (-0.2423933E-03) number of electron 674.0000010 magnetization 2.1027397 augmentation part 200.1304232 magnetization 1.9464319 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.218818 electrons x Angstroem Tr[quadrupol] -14411.728309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001401 eV added-field ion interaction -16.226754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84467E-01 rms(broyden)= 0.84466E-01 rms(prec ) = 0.88122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 22.3433 2.8860 2.8860 2.4346 2.4346 2.0647 1.7462 1.7462 1.2682 1.2682 0.8965 0.8965 0.9253 0.9253 0.5593 0.5593 0.6782 0.6782 0.6488 0.6488 0.5624 0.4868 0.4868 0.1182 0.3714 0.3714 0.3317 0.3168 0.3018 0.3018 0.2776 0.2495 0.2495 0.2401 0.2330 0.2037 0.1942 0.1850 0.1732 0.1690 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.42415279 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403456.17371878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77775912 PAW double counting = 61634.52001731 -60012.85960084 entropy T*S EENTRO = -0.00133845 eigenvalues EBANDS = -2425.61375587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11954681 eV energy without entropy = -416.11820836 energy(sigma->0) = -416.11910066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12478 total energy-change (2. order) :-0.8773976E-01 (-0.8561788E-03) number of electron 674.0000010 magnetization 2.3317679 augmentation part 200.1538225 magnetization 2.0398475 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.146865 electrons x Angstroem Tr[quadrupol] -14410.530599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000631 eV added-field ion interaction -10.452781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77648E-01 rms(broyden)= 0.77646E-01 rms(prec ) = 0.86631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 22.2153 2.8575 2.8575 2.9628 2.9628 2.0832 1.6831 1.6831 1.3505 1.3505 0.8956 0.8956 1.0202 1.0202 0.5593 0.5593 0.6995 0.6995 0.6571 0.6571 0.6475 0.5217 0.5217 0.1182 0.3766 0.3676 0.3676 0.3259 0.3022 0.3022 0.2966 0.2737 0.2493 0.2493 0.2386 0.2330 0.2037 0.1942 0.1850 0.1732 0.1690 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.19889512 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403424.30725494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58109403 PAW double counting = 61640.21551622 -60018.56147761 entropy T*S EENTRO = -0.00043920 eigenvalues EBANDS = -2463.14055809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20728656 eV energy without entropy = -416.20684737 energy(sigma->0) = -416.20714017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12789 total energy-change (2. order) : 0.9542418E-02 (-0.9570645E-03) number of electron 674.0000010 magnetization 2.3190000 augmentation part 200.1789113 magnetization 1.9359614 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.053711 electrons x Angstroem Tr[quadrupol] -14409.119698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -3.181742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87316E-01 rms(broyden)= 0.87314E-01 rms(prec ) = 0.10018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 22.2118 3.3520 3.3520 2.8552 2.8552 2.0168 1.6107 1.6107 1.5360 1.5360 0.8957 0.8957 1.0077 1.0077 0.7481 0.7481 0.5593 0.5593 0.6653 0.6653 0.6161 0.5715 0.5715 0.4935 0.1182 0.3658 0.3658 0.3281 0.3281 0.3023 0.3023 0.2970 0.2689 0.2492 0.2492 0.2384 0.2328 0.2037 0.1942 0.1850 0.1732 0.1690 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47048072 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403386.90044416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48385700 PAW double counting = 61654.67401273 -60033.06271589 entropy T*S EENTRO = 0.00070769 eigenvalues EBANDS = -2507.67058017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19774415 eV energy without entropy = -416.19845184 energy(sigma->0) = -416.19798004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11922 total energy-change (2. order) : 0.7865609E-02 (-0.5072144E-03) number of electron 674.0000010 magnetization 1.7020130 augmentation part 200.1938706 magnetization 1.3005049 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.016022 electrons x Angstroem Tr[quadrupol] -14408.187634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.710106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75077E-01 rms(broyden)= 0.75075E-01 rms(prec ) = 0.77203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 22.5069 3.7092 3.7092 2.8644 2.8644 2.0299 2.0299 1.6204 1.6204 1.5587 0.8962 0.8962 1.0401 1.0401 0.8337 0.8337 0.5593 0.5593 0.6680 0.6680 0.6489 0.6489 0.5324 0.5324 0.1182 0.3920 0.3669 0.3669 0.3274 0.3023 0.3023 0.3012 0.2871 0.2037 0.2581 0.2492 0.2492 0.2384 0.2325 0.1942 0.1850 0.1732 0.1690 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36240567 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403362.87548661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43360244 PAW double counting = 61666.53873953 -60044.96342863 entropy T*S EENTRO = 0.00132716 eigenvalues EBANDS = -2535.49397602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18987854 eV energy without entropy = -416.19120570 energy(sigma->0) = -416.19032092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12324 total energy-change (2. order) :-0.1538908E+00 (-0.7760830E-03) number of electron 674.0000010 magnetization 0.6298895 augmentation part 200.2098788 magnetization 0.3286906 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.070936 electrons x Angstroem Tr[quadrupol] -14407.299121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 2.297302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54890E-01 rms(broyden)= 0.54887E-01 rms(prec ) = 0.58490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 22.9547 2.9604 2.9604 3.2846 2.4137 2.4137 2.1992 1.5310 1.5310 0.8129 0.8129 0.8611 0.8142 0.8142 0.7254 0.7254 0.5781 0.5781 0.5233 0.5233 0.4956 0.4097 0.1229 0.3757 0.3558 0.3238 0.3238 0.2944 0.1693 0.1693 0.1668 0.1732 0.1961 0.2033 0.2755 0.2523 0.2355 0.2481 0.2415 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94946246 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403340.10094616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21760013 PAW double counting = 61676.79865727 -60055.29258332 entropy T*S EENTRO = 0.00014682 eigenvalues EBANDS = -2559.72304446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34376933 eV energy without entropy = -416.34391616 energy(sigma->0) = -416.34381828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11951 total energy-change (2. order) :-0.8621149E-01 (-0.6523403E-03) number of electron 674.0000010 magnetization 0.6305111 augmentation part 200.2066872 magnetization 0.5623380 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.028800 electrons x Angstroem Tr[quadrupol] -14407.606241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.846773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27000E-01 rms(broyden)= 0.26998E-01 rms(prec ) = 0.30087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 22.9859 4.3437 2.9598 2.9598 2.3356 2.2402 2.2402 1.5844 1.5844 1.2496 0.8131 0.8131 0.8326 0.8326 0.7467 0.7467 0.5758 0.5758 0.5192 0.5192 0.5388 0.4266 0.1256 0.3880 0.3717 0.3249 0.3249 0.3187 0.2932 0.1668 0.1668 0.1670 0.1731 0.1961 0.2033 0.2747 0.2509 0.2356 0.2394 0.2459 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49905586 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403346.69460510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14594011 PAW double counting = 61669.72050772 -60048.21004774 entropy T*S EENTRO = -0.00126615 eigenvalues EBANDS = -2551.69650343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42998082 eV energy without entropy = -416.42871467 energy(sigma->0) = -416.42955877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) :-0.6230802E-01 (-0.5859906E-03) number of electron 674.0000010 magnetization 0.6078161 augmentation part 200.2018705 magnetization 0.5325416 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.054120 electrons x Angstroem Tr[quadrupol] -14406.944628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 1.591247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28414E-01 rms(broyden)= 0.28413E-01 rms(prec ) = 0.33365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 23.0223 5.4627 2.9395 2.9395 2.6443 1.8331 1.8331 1.7670 1.5861 1.5861 0.8169 0.8169 0.8279 0.8279 0.8468 0.7751 0.6180 0.6180 0.5199 0.5199 0.5564 0.5564 0.4148 0.4039 0.3560 0.3239 0.3239 0.1403 0.3068 0.2955 0.1618 0.1618 0.1669 0.1731 0.1962 0.2034 0.2734 0.2513 0.2459 0.2424 0.2394 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24346880 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403333.80542433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07503137 PAW double counting = 61675.67667777 -60054.12757980 entropy T*S EENTRO = -0.00107542 eigenvalues EBANDS = -2565.36032516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49228884 eV energy without entropy = -416.49121342 energy(sigma->0) = -416.49193037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.3509148E-01 (-0.2809173E-03) number of electron 674.0000010 magnetization 0.4003191 augmentation part 200.1997585 magnetization 0.3067839 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.071400 electrons x Angstroem Tr[quadrupol] -14406.423458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 2.099301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24009E-01 rms(broyden)= 0.24008E-01 rms(prec ) = 0.25941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 23.1502 6.4028 2.9514 2.9514 2.7560 1.9230 1.8661 1.8661 1.6040 1.6040 1.1059 0.8223 0.8223 0.8352 0.8352 0.6623 0.6623 0.5258 0.5258 0.5785 0.5739 0.5739 0.4454 0.4454 0.1248 0.3718 0.3577 0.3247 0.3247 0.3047 0.2950 0.1667 0.1667 0.1675 0.1729 0.1960 0.2034 0.2734 0.2514 0.2460 0.2426 0.2381 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.75145949 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403324.61572719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03090755 PAW double counting = 61676.41310309 -60054.84288700 entropy T*S EENTRO = -0.00113970 eigenvalues EBANDS = -2575.07003449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52738032 eV energy without entropy = -416.52624062 energy(sigma->0) = -416.52700042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.3352504E-01 (-0.1667117E-03) number of electron 674.0000010 magnetization 0.1239596 augmentation part 200.1993084 magnetization 0.0573635 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.076967 electrons x Angstroem Tr[quadrupol] -14406.108079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction 2.262991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15530E-01 rms(broyden)= 0.15530E-01 rms(prec ) = 0.16374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 23.3800 7.8405 2.9960 2.9960 2.8317 2.1143 2.1143 1.9337 1.5521 1.5521 1.0423 0.7792 0.7792 0.8526 0.8526 0.8016 0.8016 0.5298 0.5298 0.5693 0.5693 0.5975 0.5689 0.4241 0.1215 0.3918 0.3551 0.3288 0.3288 0.1666 0.1666 0.1680 0.1726 0.1959 0.2034 0.3091 0.3091 0.2917 0.2721 0.2515 0.2463 0.2424 0.2383 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91512468 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403319.18057677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98981343 PAW double counting = 61675.61282526 -60054.04543297 entropy T*S EENTRO = -0.00127932 eigenvalues EBANDS = -2580.65831760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56090537 eV energy without entropy = -416.55962605 energy(sigma->0) = -416.56047893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.4638424E-01 (-0.1408399E-03) number of electron 674.0000010 magnetization -0.0499924 augmentation part 200.1978691 magnetization -0.0616812 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.071882 electrons x Angstroem Tr[quadrupol] -14405.945031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 2.113466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10689E-01 rms(broyden)= 0.10688E-01 rms(prec ) = 0.11650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 16.6283 7.8270 2.4608 2.4608 2.2475 1.8890 1.6727 1.6727 1.5644 1.5644 0.7389 0.7389 0.8499 0.8499 0.7526 0.5608 0.5608 0.5335 0.5335 0.5311 0.4831 0.1285 0.3897 0.3897 0.1609 0.1609 0.1732 0.1675 0.1949 0.3133 0.3133 0.3229 0.3125 0.2834 0.2705 0.2350 0.2380 0.2427 0.2427 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76562254 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403316.68039527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94123414 PAW double counting = 61675.29835767 -60053.74366238 entropy T*S EENTRO = -0.00138320 eigenvalues EBANDS = -2582.99400102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60728961 eV energy without entropy = -416.60590641 energy(sigma->0) = -416.60682854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10941 total energy-change (2. order) :-0.4758259E-01 (-0.6603051E-04) number of electron 674.0000010 magnetization -0.0570493 augmentation part 200.1949571 magnetization -0.0330678 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.062393 electrons x Angstroem Tr[quadrupol] -14405.938259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction 1.834487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10544E-01 rms(broyden)= 0.10543E-01 rms(prec ) = 0.11052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 17.4310 8.1744 2.5072 2.5072 2.5650 2.0124 1.7106 1.7106 1.6534 1.6534 0.7254 0.7254 0.9278 0.8540 0.8540 0.6749 0.5705 0.5705 0.5238 0.5238 0.5280 0.3925 0.3925 0.1504 0.1504 0.3446 0.3177 0.3177 0.3156 0.1635 0.1679 0.1733 0.1948 0.2971 0.2715 0.2562 0.2331 0.2374 0.2476 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48668062 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403317.02950683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89295712 PAW double counting = 61675.65512746 -60054.11657729 entropy T*S EENTRO = -0.00145428 eigenvalues EBANDS = -2582.34903692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65487220 eV energy without entropy = -416.65341792 energy(sigma->0) = -416.65438744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.4123810E-01 (-0.4549842E-04) number of electron 674.0000010 magnetization -0.0185557 augmentation part 200.1955090 magnetization 0.0107406 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.055991 electrons x Angstroem Tr[quadrupol] -14405.913345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction 1.813318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86418E-02 rms(broyden)= 0.86414E-02 rms(prec ) = 0.93914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 17.7949 8.3470 2.5643 2.5643 2.6924 2.0279 1.7423 1.7423 1.6561 1.6561 1.1004 0.7250 0.7250 0.8014 0.8014 0.7274 0.5779 0.5779 0.5065 0.5065 0.5055 0.5055 0.3945 0.3945 0.1535 0.1535 0.3186 0.3186 0.3298 0.3159 0.1637 0.1682 0.1732 0.1948 0.2932 0.2715 0.2307 0.2529 0.2467 0.2361 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46553307 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403316.99775511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85627016 PAW double counting = 61676.44159250 -60054.91344211 entropy T*S EENTRO = -0.00138805 eigenvalues EBANDS = -2582.35385869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69611030 eV energy without entropy = -416.69472225 energy(sigma->0) = -416.69564762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.1997353E-01 (-0.1566490E-04) number of electron 674.0000010 magnetization 0.0058743 augmentation part 200.1960866 magnetization 0.0226625 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.052138 electrons x Angstroem Tr[quadrupol] -14405.899130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 1.688518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69737E-02 rms(broyden)= 0.69735E-02 rms(prec ) = 0.78679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 17.7521 8.6283 2.5660 2.5660 2.7424 2.0653 1.7120 1.7120 1.6694 1.6694 1.2258 0.7218 0.7218 0.8771 0.8771 0.7815 0.6032 0.6032 0.5556 0.5556 0.5102 0.5102 0.4133 0.1532 0.1532 0.3704 0.3704 0.1637 0.1682 0.1732 0.1949 0.3196 0.3196 0.3227 0.3021 0.2945 0.2715 0.2309 0.2371 0.2472 0.2472 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34074542 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403317.11909197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83825775 PAW double counting = 61675.93571029 -60054.40863879 entropy T*S EENTRO = -0.00140515 eigenvalues EBANDS = -2582.10859931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71608383 eV energy without entropy = -416.71467868 energy(sigma->0) = -416.71561545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9121 total energy-change (2. order) :-0.1030359E-01 (-0.8209592E-05) number of electron 674.0000010 magnetization -0.0032406 augmentation part 200.1956320 magnetization 0.0003597 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.048422 electrons x Angstroem Tr[quadrupol] -14405.896850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 1.568179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31231E-02 rms(broyden)= 0.31225E-02 rms(prec ) = 0.34620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 17.7471 8.9779 2.5649 2.5649 2.8916 2.2869 1.6535 1.6535 1.6866 1.6866 1.4095 0.7232 0.7232 0.9886 0.8664 0.8664 0.6660 0.5802 0.5802 0.5540 0.5540 0.5086 0.5086 0.3876 0.3876 0.1496 0.1496 0.1638 0.1681 0.1734 0.3515 0.1948 0.3183 0.3183 0.3154 0.3069 0.2856 0.2718 0.2303 0.2360 0.2465 0.2465 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22041811 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403317.55276344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82978781 PAW double counting = 61674.76472634 -60053.23373776 entropy T*S EENTRO = -0.00147898 eigenvalues EBANDS = -2581.56027742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72638742 eV energy without entropy = -416.72490844 energy(sigma->0) = -416.72589442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8464 total energy-change (2. order) :-0.3948212E-02 (-0.4814665E-05) number of electron 674.0000010 magnetization -0.0142060 augmentation part 200.1947316 magnetization -0.0127457 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.043106 electrons x Angstroem Tr[quadrupol] -14405.926560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 1.396001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32405E-02 rms(broyden)= 0.32400E-02 rms(prec ) = 0.40682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 12.9276 7.6683 3.0642 2.4757 2.4757 2.2150 1.7034 1.7034 1.4199 1.4199 1.0854 0.8947 0.7407 0.7407 0.5966 0.5966 0.7229 0.5613 0.5149 0.5149 0.4146 0.1501 0.1501 0.3729 0.3397 0.3397 0.1650 0.1685 0.1733 0.3375 0.3164 0.2175 0.2928 0.2815 0.2698 0.2565 0.2336 0.2423 0.2423 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04825391 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403318.60015633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82902259 PAW double counting = 61673.80971969 -60052.27492428 entropy T*S EENTRO = -0.00151122 eigenvalues EBANDS = -2580.34767792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73033563 eV energy without entropy = -416.72882441 energy(sigma->0) = -416.72983189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7924 total energy-change (2. order) :-0.2404825E-02 (-0.3607997E-05) number of electron 674.0000010 magnetization -0.0104039 augmentation part 200.1942616 magnetization -0.0075800 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.038492 electrons x Angstroem Tr[quadrupol] -14406.017987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 2.395052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31407E-02 rms(broyden)= 0.31404E-02 rms(prec ) = 0.40886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2463 12.9319 8.5646 3.2066 2.5190 2.5190 2.2899 1.7275 1.7275 1.3933 1.3933 1.0081 0.8372 0.8372 0.8902 0.7738 0.6012 0.6012 0.6059 0.5540 0.4752 0.4752 0.1507 0.1507 0.3555 0.3555 0.3728 0.3728 0.1650 0.1684 0.1734 0.3209 0.2166 0.3070 0.2945 0.2696 0.2734 0.2574 0.2334 0.2424 0.2424 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04731570 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403319.70511925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82997888 PAW double counting = 61673.15757767 -60051.62000832 entropy T*S EENTRO = -0.00152177 eigenvalues EBANDS = -2580.24790129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73274045 eV energy without entropy = -416.73121869 energy(sigma->0) = -416.73223320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7348 total energy-change (2. order) :-0.1049836E-02 (-0.2161415E-05) number of electron 674.0000010 magnetization 0.0023395 augmentation part 200.1940827 magnetization 0.0046577 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.035312 electrons x Angstroem Tr[quadrupol] -14406.061682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 2.723972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28222E-02 rms(broyden)= 0.28220E-02 rms(prec ) = 0.37570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2472 13.0365 8.7331 3.4530 2.5058 2.5058 2.3072 1.7688 1.7688 1.3520 1.3520 1.1632 1.1632 0.8752 0.7739 0.7739 0.5943 0.5943 0.6440 0.5627 0.4956 0.4956 0.3717 0.3717 0.3826 0.3826 0.1495 0.1495 0.1641 0.1683 0.1732 0.3212 0.2191 0.2191 0.3088 0.2958 0.2677 0.2677 0.2743 0.2554 0.2335 0.2452 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.37624329 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403320.29733750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83098371 PAW double counting = 61673.01164751 -60051.47300724 entropy T*S EENTRO = -0.00150843 eigenvalues EBANDS = -2579.98774955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73379029 eV energy without entropy = -416.73228186 energy(sigma->0) = -416.73328748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7260 total energy-change (2. order) :-0.7832321E-03 (-0.2089976E-05) number of electron 674.0000010 magnetization 0.0222811 augmentation part 200.1943924 magnetization 0.0218940 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.032650 electrons x Angstroem Tr[quadrupol] -14406.079061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 2.518610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22107E-02 rms(broyden)= 0.22104E-02 rms(prec ) = 0.30713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 13.0415 9.2144 3.6906 2.4843 2.4843 2.2953 1.7654 1.7654 1.6086 1.2959 1.2438 1.2438 0.8730 0.7750 0.7750 0.5923 0.5923 0.7317 0.5695 0.5612 0.5091 0.5091 0.3993 0.1481 0.1481 0.3696 0.3452 0.3452 0.1635 0.1673 0.1732 0.1884 0.3203 0.3130 0.2185 0.2964 0.2739 0.2703 0.2342 0.2531 0.2531 0.2487 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17088639 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403320.83862083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83132537 PAW double counting = 61673.06992224 -60051.53271318 entropy T*S EENTRO = -0.00150979 eigenvalues EBANDS = -2579.24080165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73457352 eV energy without entropy = -416.73306373 energy(sigma->0) = -416.73407026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6793 total energy-change (2. order) :-0.2513614E-03 (-0.1079169E-05) number of electron 674.0000010 magnetization 0.0158599 augmentation part 200.1942728 magnetization 0.0112277 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.031312 electrons x Angstroem Tr[quadrupol] -14406.087440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 2.228548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14000E-02 rms(broyden)= 0.13996E-02 rms(prec ) = 0.15134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 13.0586 9.2766 3.9667 2.4850 2.4850 2.2811 1.7915 1.7915 1.6737 1.3557 1.1600 1.1600 1.1076 0.8656 0.7912 0.7912 0.5914 0.5914 0.6118 0.5703 0.4827 0.4827 0.4003 0.4003 0.3801 0.3801 0.1468 0.1468 0.1605 0.1663 0.1770 0.1736 0.3292 0.2132 0.3148 0.3113 0.2961 0.2739 0.2704 0.2343 0.2498 0.2498 0.2397 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88082627 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403321.34038679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83257000 PAW double counting = 61673.17834632 -60051.64131093 entropy T*S EENTRO = -0.00150672 eigenvalues EBANDS = -2578.45030096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73482488 eV energy without entropy = -416.73331816 energy(sigma->0) = -416.73432264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6012 total energy-change (2. order) :-0.8326128E-04 (-0.4523547E-06) number of electron 674.0000010 magnetization -0.0124584 augmentation part 200.1940978 magnetization -0.0156758 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.029676 electrons x Angstroem Tr[quadrupol] -14406.102679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.935052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10034E-02 rms(broyden)= 0.10029E-02 rms(prec ) = 0.11678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 10.0874 6.6933 4.1323 1.9607 1.9607 1.9262 1.9262 1.4692 1.4692 1.1435 1.1435 1.0413 0.7623 0.7623 0.8330 0.6257 0.6257 0.4943 0.4943 0.5749 0.0961 0.4387 0.4013 0.3774 0.1654 0.1700 0.1760 0.1735 0.3318 0.3318 0.2149 0.2994 0.2994 0.2976 0.2801 0.2704 0.2336 0.2512 0.2484 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58733359 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403321.94739626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83372668 PAW double counting = 61673.22773443 -60051.69219706 entropy T*S EENTRO = -0.00151028 eigenvalues EBANDS = -2577.54953716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73490815 eV energy without entropy = -416.73339786 energy(sigma->0) = -416.73440472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6298 total energy-change (2. order) :-0.1560673E-04 (-0.4097310E-06) number of electron 674.0000010 magnetization 0.0042029 augmentation part 200.1942744 magnetization 0.0066800 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.028353 electrons x Angstroem Tr[quadrupol] -14406.114934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.764188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82523E-03 rms(broyden)= 0.82461E-03 rms(prec ) = 0.86426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1365 9.9537 6.9379 4.2122 2.0229 2.0229 2.0077 2.0077 1.4563 1.4563 1.2068 1.2068 1.0402 0.7743 0.7743 0.8291 0.5596 0.5596 0.6167 0.6167 0.5547 0.5175 0.0984 0.4283 0.3989 0.1654 0.1699 0.1762 0.1732 0.2116 0.3440 0.3322 0.3322 0.3067 0.3067 0.2964 0.2339 0.2410 0.2524 0.2483 0.2701 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41647130 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403322.31147460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83383820 PAW double counting = 61672.98160901 -60051.44718070 entropy T*S EENTRO = -0.00151079 eigenvalues EBANDS = -2577.01361409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73492375 eV energy without entropy = -416.73341297 energy(sigma->0) = -416.73442016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6058 total energy-change (2. order) :-0.2510324E-04 (-0.2278204E-06) number of electron 674.0000010 magnetization -0.0003207 augmentation part 200.1941721 magnetization -0.0011219 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.027826 electrons x Angstroem Tr[quadrupol] -14406.118336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.648368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42588E-03 rms(broyden)= 0.42473E-03 rms(prec ) = 0.48322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 10.2186 6.8700 4.4272 1.9980 1.9980 2.1417 2.1417 1.4519 1.4519 1.4459 1.0843 1.0350 0.9165 0.7499 0.7499 0.7727 0.6606 0.6606 0.5548 0.5548 0.5769 0.1018 0.4239 0.4013 0.1654 0.1694 0.1729 0.1767 0.3487 0.3545 0.2114 0.3265 0.3068 0.3068 0.2963 0.2337 0.2549 0.2549 0.2412 0.2486 0.2792 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30065302 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403322.54892567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83450633 PAW double counting = 61673.11422154 -60051.57964088 entropy T*S EENTRO = -0.00151363 eigenvalues EBANDS = -2576.66118749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73494886 eV energy without entropy = -416.73343522 energy(sigma->0) = -416.73444431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3755 total energy-change (2. order) :-0.6850663E-04 (-0.1490696E-06) number of electron 674.0000010 magnetization 0.0001071 augmentation part 200.1941717 magnetization 0.0003824 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.027222 electrons x Angstroem Tr[quadrupol] -14406.123261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.531366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30419E-03 rms(broyden)= 0.30261E-03 rms(prec ) = 0.34933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1383 10.2228 6.9231 4.5875 1.9954 1.9954 2.2710 1.9802 1.6610 1.4592 1.4592 1.0312 1.0312 1.0536 0.7909 0.7909 0.8361 0.6374 0.6374 0.5374 0.5374 0.5720 0.5057 0.1025 0.4039 0.3815 0.3339 0.3339 0.1654 0.1756 0.1705 0.1722 0.2103 0.2103 0.3209 0.3152 0.3071 0.2355 0.2413 0.2488 0.2566 0.2950 0.2769 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18365194 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403322.78771375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83485274 PAW double counting = 61673.08885512 -60051.55461341 entropy T*S EENTRO = -0.00150992 eigenvalues EBANDS = -2576.30547801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73501736 eV energy without entropy = -416.73350744 energy(sigma->0) = -416.73451405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3238 total energy-change (2. order) :-0.4207509E-04 (-0.7025477E-07) number of electron 674.0000010 magnetization -0.0015348 augmentation part 200.1941386 magnetization -0.0015047 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.026826 electrons x Angstroem Tr[quadrupol] -14406.128102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.509078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24569E-03 rms(broyden)= 0.24373E-03 rms(prec ) = 0.31748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 10.2199 6.9801 4.6490 2.3502 2.3502 2.0130 2.0130 1.6058 1.5008 1.5008 0.9956 0.9956 1.0070 1.0070 0.7805 0.7805 0.6911 0.6911 0.5343 0.5343 0.6417 0.5757 0.1025 0.4017 0.4017 0.4004 0.3532 0.3532 0.1653 0.1689 0.1719 0.1770 0.1870 0.2176 0.3214 0.3121 0.3064 0.3012 0.2773 0.2715 0.2354 0.2523 0.2483 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16136457 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403322.92794230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83508994 PAW double counting = 61673.06106201 -60051.52674366 entropy T*S EENTRO = -0.00151290 eigenvalues EBANDS = -2576.14331503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73505944 eV energy without entropy = -416.73354654 energy(sigma->0) = -416.73455514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.4313204E-04 (-0.1026240E-06) number of electron 674.0000010 magnetization 0.0010460 augmentation part 200.1941134 magnetization 0.0013971 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.026396 electrons x Angstroem Tr[quadrupol] -14406.135221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.484907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19852E-03 rms(broyden)= 0.19609E-03 rms(prec ) = 0.25021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 10.3918 5.9336 2.9230 2.9230 2.1280 2.1280 1.4897 1.2415 1.2415 1.2239 1.2239 0.9098 0.8363 0.6435 0.6435 0.7169 0.6288 0.6389 0.0906 0.4718 0.4718 0.5201 0.4035 0.1665 0.1654 0.1807 0.1846 0.1886 0.3763 0.3620 0.3515 0.3143 0.3017 0.3017 0.2821 0.2724 0.2363 0.2531 0.2492 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13719407 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403323.11875564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83536341 PAW double counting = 61673.05673438 -60051.52282126 entropy T*S EENTRO = -0.00151278 eigenvalues EBANDS = -2575.92824267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73510257 eV energy without entropy = -416.73358979 energy(sigma->0) = -416.73459831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3367 total energy-change (2. order) :-0.2698662E-04 (-0.6170674E-07) number of electron 674.0000010 magnetization -0.0004204 augmentation part 200.1941164 magnetization -0.0006649 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.027416 electrons x Angstroem Tr[quadrupol] -14406.085465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.478892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96181E-03 rms(broyden)= 0.96127E-03 rms(prec ) = 0.14025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 10.3976 5.9640 2.9898 2.9898 2.2034 2.1209 1.4719 1.2125 1.2125 1.2517 1.2517 0.9139 0.6500 0.6500 0.7954 0.7954 0.6955 0.6286 0.6286 0.0300 0.5168 0.4224 0.4224 0.4102 0.3786 0.3482 0.3482 0.1674 0.1654 0.1833 0.1833 0.1815 0.3195 0.3026 0.3026 0.2786 0.2722 0.2363 0.2519 0.2495 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13117756 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403323.22518150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83555305 PAW double counting = 61673.05867065 -60051.52476576 entropy T*S EENTRO = -0.00151163 eigenvalues EBANDS = -2574.81600985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73512956 eV energy without entropy = -416.73361792 energy(sigma->0) = -416.73462568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2601 total energy-change (2. order) :-0.6918286E-05 (-0.1548031E-07) number of electron 674.0000010 magnetization -0.0004204 augmentation part 200.1941164 magnetization -0.0006649 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.027759 electrons x Angstroem Tr[quadrupol] -14406.061399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.012054 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64023072 Ewald energy TEWEN = 353448.85630461 -Hartree energ DENC = -403323.23905511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83554743 PAW double counting = 61673.04799206 -60051.51404728 entropy T*S EENTRO = -0.00151065 eigenvalues EBANDS = -2574.31123156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73513647 eV energy without entropy = -416.73362583 energy(sigma->0) = -416.73463292 -------------------------------------------------------------------------------------------------------- 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 -73.9270 2 -73.9190 3 -73.9197 4 -73.9289 5 -73.9275 6 -73.9296 7 -73.9238 8 -73.9331 9 -73.9366 10 -73.9172 11 -73.9286 12 -73.9160 13 -73.9326 14 -73.9255 15 -73.9310 16 -73.9211 17 -74.4401 18 -74.4533 19 -74.4385 20 -74.4409 21 -74.4386 22 -74.4530 23 -74.4372 24 -74.4582 25 -74.4440 26 -74.4411 27 -74.4438 28 -74.4400 29 -74.4517 30 -74.4472 31 -74.4484 32 -74.4517 33 -74.4688 34 -74.4409 35 -74.4663 36 -74.4467 37 -74.4386 38 -74.4300 39 -74.4425 40 -74.4420 41 -74.4452 42 -74.4423 43 -74.4467 44 -74.4413 45 -74.4282 46 -74.4430 47 -74.4670 48 -74.4330 49 -73.9404 50 -73.9109 51 -73.9566 52 -73.9238 53 -73.9880 54 -73.8973 55 -73.9359 56 -73.9272 57 -73.9263 58 -73.9242 59 -73.9248 60 -73.9254 61 -73.9387 62 -73.9786 63 -73.9125 64 -73.9329 65 -40.0154 66 -39.8502 67 -39.7003 68 -40.1475 69 -77.2663 70 -76.4160 71 -75.8230 72 -75.9537 73 -94.5777 E-fermi : -0.2750 XC(G=0): -5.1490 alpha+bet : -5.3838 Fermi energy: -0.2750423260 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2243 1.00000 2 -21.2540 1.00000 3 -20.8922 1.00000 4 -20.2309 1.00000 5 -10.6830 1.00000 6 -9.8913 1.00000 7 -9.8138 1.00000 8 -8.7139 1.00000 9 -8.5131 1.00000 10 -8.0434 1.00000 11 -8.0405 1.00000 12 -8.0381 1.00000 13 -8.0370 1.00000 14 -8.0338 1.00000 15 -8.0291 1.00000 16 -7.4134 1.00000 17 -7.3546 1.00000 18 -7.1276 1.00000 19 -7.1087 1.00000 20 -7.1050 1.00000 21 -7.0760 1.00000 22 -6.9682 1.00000 23 -6.9649 1.00000 24 -6.9638 1.00000 25 -6.9599 1.00000 26 -6.9508 1.00000 27 -6.9443 1.00000 28 -6.9420 1.00000 29 -6.9399 1.00000 30 -6.9138 1.00000 31 -6.5067 1.00000 32 -6.5033 1.00000 33 -6.5022 1.00000 34 -6.3178 1.00000 35 -6.2588 1.00000 36 -6.2175 1.00000 37 -6.2058 1.00000 38 -6.2039 1.00000 39 -6.2013 1.00000 40 -6.1963 1.00000 41 -6.1951 1.00000 42 -6.1940 1.00000 43 -6.1913 1.00000 44 -6.1900 1.00000 45 -6.1877 1.00000 46 -6.1865 1.00000 47 -6.1842 1.00000 48 -6.1829 1.00000 49 -6.1802 1.00000 50 -6.1788 1.00000 51 -6.0983 1.00000 52 -6.0937 1.00000 53 -6.0920 1.00000 54 -6.0414 1.00000 55 -6.0361 1.00000 56 -6.0342 1.00000 57 -6.0318 1.00000 58 -6.0301 1.00000 59 -6.0267 1.00000 60 -5.8765 1.00000 61 -5.8449 1.00000 62 -5.8377 1.00000 63 -5.8355 1.00000 64 -5.8335 1.00000 65 -5.8269 1.00000 66 -5.7202 1.00000 67 -5.7174 1.00000 68 -5.7117 1.00000 69 -5.7099 1.00000 70 -5.7076 1.00000 71 -5.7057 1.00000 72 -5.5012 1.00000 73 -5.3835 1.00000 74 -5.3662 1.00000 75 -5.3634 1.00000 76 -5.3614 1.00000 77 -5.3597 1.00000 78 -5.3513 1.00000 79 -5.2934 1.00000 80 -5.2688 1.00000 81 -5.2585 1.00000 82 -5.2282 1.00000 83 -5.2129 1.00000 84 -5.2021 1.00000 85 -5.1971 1.00000 86 -5.1955 1.00000 87 -5.1873 1.00000 88 -5.1750 1.00000 89 -5.1635 1.00000 90 -5.1594 1.00000 91 -5.1571 1.00000 92 -5.1561 1.00000 93 -5.1548 1.00000 94 -5.1262 1.00000 95 -4.7672 1.00000 96 -4.7614 1.00000 97 -4.7518 1.00000 98 -4.7467 1.00000 99 -4.7434 1.00000 100 -4.7387 1.00000 101 -4.7035 1.00000 102 -4.6991 1.00000 103 -4.6954 1.00000 104 -4.6917 1.00000 105 -4.6898 1.00000 106 -4.6878 1.00000 107 -4.6865 1.00000 108 -4.6849 1.00000 109 -4.6836 1.00000 110 -4.6825 1.00000 111 -4.6759 1.00000 112 -4.6548 1.00000 113 -4.5677 1.00000 114 -4.5588 1.00000 115 -4.5551 1.00000 116 -4.5542 1.00000 117 -4.5514 1.00000 118 -4.5503 1.00000 119 -4.3190 1.00000 120 -4.2878 1.00000 121 -4.2705 1.00000 122 -4.2671 1.00000 123 -4.2637 1.00000 124 -4.2546 1.00000 125 -4.2511 1.00000 126 -4.2488 1.00000 127 -4.2443 1.00000 128 -4.1798 1.00000 129 -4.1778 1.00000 130 -4.1718 1.00000 131 -4.1359 1.00000 132 -4.1203 1.00000 133 -4.1149 1.00000 134 -4.1088 1.00000 135 -4.1067 1.00000 136 -4.0966 1.00000 137 -4.0959 1.00000 138 -4.0555 1.00000 139 -3.9643 1.00000 140 -3.9599 1.00000 141 -3.9595 1.00000 142 -3.9548 1.00000 143 -3.9476 1.00000 144 -3.9450 1.00000 145 -3.9420 1.00000 146 -3.9416 1.00000 147 -3.9029 1.00000 148 -3.8314 1.00000 149 -3.8296 1.00000 150 -3.7329 1.00000 151 -3.7323 1.00000 152 -3.7254 1.00000 153 -3.7240 1.00000 154 -3.7194 1.00000 155 -3.7151 1.00000 156 -3.6419 1.00000 157 -3.6403 1.00000 158 -3.6300 1.00000 159 -3.5884 1.00000 160 -3.4775 1.00000 161 -3.4751 1.00000 162 -3.4717 1.00000 163 -3.4690 1.00000 164 -3.4650 1.00000 165 -3.4634 1.00000 166 -3.3786 1.00000 167 -3.3692 1.00000 168 -3.3685 1.00000 169 -3.3632 1.00000 170 -3.3574 1.00000 171 -3.3508 1.00000 172 -3.3450 1.00000 173 -3.3195 1.00000 174 -3.3138 1.00000 175 -3.2979 1.00000 176 -3.2930 1.00000 177 -3.2846 1.00000 178 -3.2829 1.00000 179 -3.2786 1.00000 180 -3.2756 1.00000 181 -3.2736 1.00000 182 -3.2713 1.00000 183 -3.2698 1.00000 184 -3.2662 1.00000 185 -3.2628 1.00000 186 -3.2620 1.00000 187 -3.2581 1.00000 188 -3.2555 1.00000 189 -3.2541 1.00000 190 -3.2478 1.00000 191 -3.2461 1.00000 192 -3.2431 1.00000 193 -3.2236 1.00000 194 -3.1472 1.00000 195 -3.1432 1.00000 196 -3.1342 1.00000 197 -3.1284 1.00000 198 -3.1263 1.00000 199 -3.1157 1.00000 200 -3.0854 1.00000 201 -3.0764 1.00000 202 -3.0656 1.00000 203 -3.0618 1.00000 204 -3.0576 1.00000 205 -3.0538 1.00000 206 -3.0061 1.00000 207 -2.9930 1.00000 208 -2.9851 1.00000 209 -2.9712 1.00000 210 -2.9570 1.00000 211 -2.9546 1.00000 212 -2.9475 1.00000 213 -2.9415 1.00000 214 -2.9327 1.00000 215 -2.8476 1.00000 216 -2.7297 1.00000 217 -2.6266 1.00000 218 -2.5761 1.00000 219 -2.5726 1.00000 220 -2.5658 1.00000 221 -2.5635 1.00000 222 -2.5598 1.00000 223 -2.5583 1.00000 224 -2.5079 1.00000 225 -2.5046 1.00000 226 -2.4995 1.00000 227 -2.4985 1.00000 228 -2.4964 1.00000 229 -2.4891 1.00000 230 -2.4491 1.00000 231 -2.4422 1.00000 232 -2.4369 1.00000 233 -2.3880 1.00000 234 -2.3759 1.00000 235 -2.3578 1.00000 236 -2.3022 1.00000 237 -2.2974 1.00000 238 -2.2954 1.00000 239 -2.2909 1.00000 240 -2.2895 1.00000 241 -2.2842 1.00000 242 -2.2530 1.00000 243 -2.2132 1.00000 244 -2.2055 1.00000 245 -2.2019 1.00000 246 -2.1936 1.00000 247 -2.1176 1.00000 248 -2.0461 1.00000 249 -1.9279 1.00000 250 -1.9176 1.00000 251 -1.9074 1.00000 252 -1.9041 1.00000 253 -1.9031 1.00000 254 -1.8977 1.00000 255 -1.8645 1.00000 256 -1.8463 1.00000 257 -1.8303 1.00000 258 -1.8264 1.00000 259 -1.8210 1.00000 260 -1.8179 1.00000 261 -1.8166 1.00000 262 -1.8130 1.00000 263 -1.7915 1.00000 264 -1.7888 1.00000 265 -1.7859 1.00000 266 -1.7826 1.00000 267 -1.7795 1.00000 268 -1.7752 1.00000 269 -1.6224 1.00000 270 -1.6152 1.00000 271 -1.6100 1.00000 272 -1.6033 1.00000 273 -1.6008 1.00000 274 -1.6002 1.00000 275 -1.5691 1.00000 276 -1.5449 1.00000 277 -1.5411 1.00000 278 -1.5361 1.00000 279 -1.5242 1.00000 280 -1.5020 1.00000 281 -1.4983 1.00000 282 -1.4886 1.00000 283 -1.4864 1.00000 284 -1.4805 1.00000 285 -1.4678 1.00000 286 -1.4551 1.00000 287 -1.4471 1.00000 288 -1.3609 1.00000 289 -1.3404 1.00000 290 -1.3347 1.00000 291 -1.3317 1.00000 292 -1.3258 1.00000 293 -1.3187 1.00000 294 -1.3152 1.00000 295 -1.2212 1.00000 296 -1.2188 1.00000 297 -1.2146 1.00000 298 -1.0442 1.00000 299 -1.0315 1.00000 300 -1.0102 1.00000 301 -0.8168 1.00000 302 -0.8128 1.00000 303 -0.8087 1.00000 304 -0.8081 1.00000 305 -0.8044 1.00000 306 -0.8037 1.00000 307 -0.7451 1.00000 308 -0.7406 1.00000 309 -0.6646 1.00000 310 -0.6220 1.00000 311 -0.6108 1.00000 312 -0.6072 1.00000 313 -0.6041 1.00000 314 -0.5885 1.00000 315 -0.5570 1.00000 316 -0.4953 1.00000 317 -0.4821 1.00000 318 -0.4639 1.00000 319 -0.4073 1.00059 320 -0.4056 1.00069 321 -0.4038 1.00082 322 -0.3009 0.87979 323 -0.2883 0.71640 324 -0.2459 0.08788 325 -0.2435 0.06666 326 -0.2400 0.04001 327 -0.2388 0.03177 328 -0.2340 0.00465 329 -0.2304 -0.01006 330 -0.2293 -0.01386 331 -0.2273 -0.01975 332 -0.2264 -0.02208 333 -0.2185 -0.03392 334 -0.2181 -0.03416 335 -0.2106 -0.03488 336 -0.1762 -0.00860 337 -0.1753 -0.00815 338 -0.1723 -0.00665 339 -0.0356 -0.00000 340 -0.0129 -0.00000 341 -0.0050 -0.00000 342 0.0022 -0.00000 343 0.0035 -0.00000 344 0.0061 -0.00000 345 0.0078 -0.00000 346 0.0191 -0.00000 347 0.0231 -0.00000 348 0.0269 -0.00000 349 0.0293 -0.00000 350 0.0320 -0.00000 351 0.0351 -0.00000 352 0.0379 -0.00000 353 0.1094 -0.00000 354 0.3094 -0.00000 355 0.3119 -0.00000 356 0.3133 -0.00000 357 0.3374 -0.00000 358 0.3379 -0.00000 359 0.3397 -0.00000 360 0.4037 -0.00000 361 0.6682 -0.00000 362 0.6816 -0.00000 363 0.7019 -0.00000 364 1.7505 0.00000 365 1.7910 0.00000 366 1.7927 0.00000 367 1.7930 0.00000 368 1.7944 0.00000 369 1.7956 0.00000 370 1.8121 0.00000 371 2.0570 0.00000 372 2.0916 0.00000 373 2.1075 0.00000 374 2.1116 0.00000 375 2.1186 0.00000 376 2.1277 0.00000 377 2.1501 0.00000 378 2.1663 0.00000 379 2.2462 0.00000 380 2.3193 0.00000 381 2.3299 0.00000 382 2.3324 0.00000 383 2.3333 0.00000 384 2.3553 0.00000 385 2.3834 0.00000 386 2.4586 0.00000 387 2.4672 0.00000 388 2.4744 0.00000 389 2.8032 0.00000 390 2.8077 0.00000 391 2.8187 0.00000 392 3.3907 0.00000 393 3.4363 0.00000 394 3.4411 0.00000 395 3.4592 0.00000 396 3.4777 0.00000 397 3.5114 0.00000 398 4.3201 0.00000 399 4.3563 0.00000 400 4.4117 0.00000 401 4.4297 0.00000 402 4.4658 0.00000 403 4.5300 0.00000 404 4.8302 0.00000 405 5.1430 0.00000 406 5.1832 0.00000 407 5.2781 0.00000 408 5.3056 0.00000 409 5.3193 0.00000 410 5.3451 0.00000 411 5.3614 0.00000 412 5.5146 0.00000 413 5.5611 0.00000 414 5.6400 0.00000 415 5.7355 0.00000 416 5.7579 0.00000 417 5.7752 0.00000 418 5.8330 0.00000 419 5.8729 0.00000 420 5.8941 0.00000 421 5.9646 0.00000 422 6.1556 0.00000 423 6.2762 0.00000 424 6.2928 0.00000 425 6.3443 0.00000 426 6.3660 0.00000 427 6.3959 0.00000 428 6.4324 0.00000 429 6.5477 0.00000 430 6.5653 0.00000 431 6.7525 0.00000 432 6.7814 0.00000 433 6.8161 0.00000 434 6.8570 0.00000 435 6.9256 0.00000 436 7.0329 0.00000 437 7.0844 0.00000 438 7.1015 0.00000 439 7.1130 0.00000 440 7.1214 0.00000 441 7.1911 0.00000 442 7.2029 0.00000 443 7.2833 0.00000 444 7.2982 0.00000 445 7.3428 0.00000 446 7.3892 0.00000 447 7.4502 0.00000 448 7.4762 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2242 1.00000 2 -21.2538 1.00000 3 -20.8922 1.00000 4 -20.2308 1.00000 5 -10.6827 1.00000 6 -9.8325 1.00000 7 -9.6292 1.00000 8 -8.9537 1.00000 9 -8.7136 1.00000 10 -8.3436 1.00000 11 -8.3418 1.00000 12 -8.2736 1.00000 13 -7.6378 1.00000 14 -7.4550 1.00000 15 -7.4518 1.00000 16 -7.3249 1.00000 17 -7.1991 1.00000 18 -7.1296 1.00000 19 -7.1221 1.00000 20 -7.1171 1.00000 21 -7.1066 1.00000 22 -7.0216 1.00000 23 -6.9362 1.00000 24 -6.9332 1.00000 25 -6.8809 1.00000 26 -6.7803 1.00000 27 -6.7789 1.00000 28 -6.7423 1.00000 29 -6.7141 1.00000 30 -6.7117 1.00000 31 -6.6128 1.00000 32 -6.6059 1.00000 33 -6.5745 1.00000 34 -6.4981 1.00000 35 -6.4964 1.00000 36 -6.4858 1.00000 37 -6.3913 1.00000 38 -6.3825 1.00000 39 -6.3776 1.00000 40 -6.3547 1.00000 41 -6.3498 1.00000 42 -6.3097 1.00000 43 -6.2558 1.00000 44 -6.2426 1.00000 45 -6.2379 1.00000 46 -6.2248 1.00000 47 -6.1867 1.00000 48 -6.1360 1.00000 49 -6.1316 1.00000 50 -6.0681 1.00000 51 -6.0659 1.00000 52 -6.0409 1.00000 53 -6.0370 1.00000 54 -6.0177 1.00000 55 -6.0119 1.00000 56 -6.0030 1.00000 57 -5.9884 1.00000 58 -5.9786 1.00000 59 -5.9760 1.00000 60 -5.9673 1.00000 61 -5.9633 1.00000 62 -5.9612 1.00000 63 -5.9556 1.00000 64 -5.8809 1.00000 65 -5.8763 1.00000 66 -5.8086 1.00000 67 -5.8052 1.00000 68 -5.7506 1.00000 69 -5.7192 1.00000 70 -5.7120 1.00000 71 -5.6400 1.00000 72 -5.6308 1.00000 73 -5.6207 1.00000 74 -5.6143 1.00000 75 -5.5514 1.00000 76 -5.5484 1.00000 77 -5.4666 1.00000 78 -5.4287 1.00000 79 -5.4200 1.00000 80 -5.3398 1.00000 81 -5.3124 1.00000 82 -5.2645 1.00000 83 -5.2478 1.00000 84 -5.2378 1.00000 85 -5.1979 1.00000 86 -5.1833 1.00000 87 -5.1565 1.00000 88 -5.0960 1.00000 89 -5.0870 1.00000 90 -5.0729 1.00000 91 -5.0688 1.00000 92 -5.0323 1.00000 93 -5.0264 1.00000 94 -5.0060 1.00000 95 -4.9890 1.00000 96 -4.9581 1.00000 97 -4.9063 1.00000 98 -4.9016 1.00000 99 -4.8464 1.00000 100 -4.8398 1.00000 101 -4.8012 1.00000 102 -4.7975 1.00000 103 -4.7760 1.00000 104 -4.7696 1.00000 105 -4.7607 1.00000 106 -4.7271 1.00000 107 -4.7229 1.00000 108 -4.6490 1.00000 109 -4.6470 1.00000 110 -4.6223 1.00000 111 -4.6008 1.00000 112 -4.5797 1.00000 113 -4.5741 1.00000 114 -4.5305 1.00000 115 -4.5273 1.00000 116 -4.4933 1.00000 117 -4.4029 1.00000 118 -4.3910 1.00000 119 -4.3788 1.00000 120 -4.3491 1.00000 121 -4.3435 1.00000 122 -4.2853 1.00000 123 -4.2730 1.00000 124 -4.2108 1.00000 125 -4.1915 1.00000 126 -4.1866 1.00000 127 -4.1810 1.00000 128 -4.1596 1.00000 129 -4.1486 1.00000 130 -4.1137 1.00000 131 -4.0887 1.00000 132 -4.0784 1.00000 133 -4.0759 1.00000 134 -4.0641 1.00000 135 -4.0396 1.00000 136 -4.0205 1.00000 137 -4.0095 1.00000 138 -3.9957 1.00000 139 -3.9796 1.00000 140 -3.9660 1.00000 141 -3.9575 1.00000 142 -3.9485 1.00000 143 -3.9184 1.00000 144 -3.8915 1.00000 145 -3.8510 1.00000 146 -3.7941 1.00000 147 -3.7907 1.00000 148 -3.7778 1.00000 149 -3.7724 1.00000 150 -3.7670 1.00000 151 -3.7600 1.00000 152 -3.7355 1.00000 153 -3.7106 1.00000 154 -3.6903 1.00000 155 -3.6759 1.00000 156 -3.6532 1.00000 157 -3.6495 1.00000 158 -3.6350 1.00000 159 -3.6187 1.00000 160 -3.6019 1.00000 161 -3.5757 1.00000 162 -3.5663 1.00000 163 -3.5639 1.00000 164 -3.5555 1.00000 165 -3.5487 1.00000 166 -3.5282 1.00000 167 -3.5116 1.00000 168 -3.5044 1.00000 169 -3.4862 1.00000 170 -3.4530 1.00000 171 -3.4394 1.00000 172 -3.4373 1.00000 173 -3.4191 1.00000 174 -3.4078 1.00000 175 -3.4020 1.00000 176 -3.3907 1.00000 177 -3.3787 1.00000 178 -3.3686 1.00000 179 -3.3611 1.00000 180 -3.3454 1.00000 181 -3.3108 1.00000 182 -3.2818 1.00000 183 -3.2809 1.00000 184 -3.2607 1.00000 185 -3.2511 1.00000 186 -3.2464 1.00000 187 -3.2385 1.00000 188 -3.2246 1.00000 189 -3.2116 1.00000 190 -3.2054 1.00000 191 -3.2010 1.00000 192 -3.1965 1.00000 193 -3.1795 1.00000 194 -3.1716 1.00000 195 -3.1647 1.00000 196 -3.1586 1.00000 197 -3.1003 1.00000 198 -3.0931 1.00000 199 -3.0231 1.00000 200 -3.0133 1.00000 201 -2.9888 1.00000 202 -2.9401 1.00000 203 -2.9113 1.00000 204 -2.9057 1.00000 205 -2.9029 1.00000 206 -2.8882 1.00000 207 -2.8762 1.00000 208 -2.8132 1.00000 209 -2.7894 1.00000 210 -2.7844 1.00000 211 -2.7812 1.00000 212 -2.7745 1.00000 213 -2.7592 1.00000 214 -2.6394 1.00000 215 -2.6267 1.00000 216 -2.6179 1.00000 217 -2.6116 1.00000 218 -2.6053 1.00000 219 -2.5891 1.00000 220 -2.5619 1.00000 221 -2.4609 1.00000 222 -2.4481 1.00000 223 -2.4470 1.00000 224 -2.4458 1.00000 225 -2.4375 1.00000 226 -2.4349 1.00000 227 -2.4310 1.00000 228 -2.4252 1.00000 229 -2.4080 1.00000 230 -2.4071 1.00000 231 -2.3962 1.00000 232 -2.3709 1.00000 233 -2.3506 1.00000 234 -2.3424 1.00000 235 -2.3302 1.00000 236 -2.3260 1.00000 237 -2.2462 1.00000 238 -2.2432 1.00000 239 -2.2254 1.00000 240 -2.2197 1.00000 241 -2.2061 1.00000 242 -2.1823 1.00000 243 -2.1698 1.00000 244 -2.1254 1.00000 245 -2.0739 1.00000 246 -2.0584 1.00000 247 -2.0340 1.00000 248 -2.0058 1.00000 249 -1.9946 1.00000 250 -1.9831 1.00000 251 -1.9669 1.00000 252 -1.9538 1.00000 253 -1.8765 1.00000 254 -1.8641 1.00000 255 -1.8531 1.00000 256 -1.8201 1.00000 257 -1.7792 1.00000 258 -1.7775 1.00000 259 -1.6846 1.00000 260 -1.6716 1.00000 261 -1.6643 1.00000 262 -1.6457 1.00000 263 -1.6406 1.00000 264 -1.6278 1.00000 265 -1.6232 1.00000 266 -1.5821 1.00000 267 -1.5686 1.00000 268 -1.5031 1.00000 269 -1.4801 1.00000 270 -1.4641 1.00000 271 -1.4616 1.00000 272 -1.4551 1.00000 273 -1.4443 1.00000 274 -1.4119 1.00000 275 -1.3954 1.00000 276 -1.3859 1.00000 277 -1.3783 1.00000 278 -1.3739 1.00000 279 -1.3690 1.00000 280 -1.3580 1.00000 281 -1.3389 1.00000 282 -1.3321 1.00000 283 -1.3166 1.00000 284 -1.2890 1.00000 285 -1.2788 1.00000 286 -1.2526 1.00000 287 -1.2453 1.00000 288 -1.2210 1.00000 289 -1.2092 1.00000 290 -1.1740 1.00000 291 -1.1676 1.00000 292 -1.1243 1.00000 293 -1.1102 1.00000 294 -1.1084 1.00000 295 -1.1043 1.00000 296 -1.0960 1.00000 297 -1.0677 1.00000 298 -0.9475 1.00000 299 -0.9426 1.00000 300 -0.9036 1.00000 301 -0.8927 1.00000 302 -0.8839 1.00000 303 -0.8791 1.00000 304 -0.8529 1.00000 305 -0.8333 1.00000 306 -0.8212 1.00000 307 -0.7775 1.00000 308 -0.7667 1.00000 309 -0.7499 1.00000 310 -0.7197 1.00000 311 -0.7038 1.00000 312 -0.6998 1.00000 313 -0.6905 1.00000 314 -0.6510 1.00000 315 -0.6404 1.00000 316 -0.6359 1.00000 317 -0.5972 1.00000 318 -0.5858 1.00000 319 -0.5783 1.00000 320 -0.5688 1.00000 321 -0.5245 1.00000 322 -0.5173 1.00000 323 -0.4863 1.00000 324 -0.4830 1.00000 325 -0.4638 1.00000 326 -0.4589 1.00000 327 -0.4550 1.00000 328 -0.4422 1.00001 329 -0.4391 1.00002 330 -0.4106 1.00043 331 -0.4026 1.00092 332 -0.3932 1.00209 333 -0.3924 1.00223 334 -0.3880 1.00318 335 -0.3743 1.00836 336 -0.3656 1.01401 337 -0.2843 0.65379 338 -0.2678 0.37897 339 -0.2624 0.29372 340 -0.2582 0.23179 341 -0.2099 -0.03463 342 -0.2050 -0.03174 343 -0.1991 -0.02677 344 -0.1909 -0.01931 345 -0.1888 -0.01744 346 -0.1848 -0.01422 347 -0.1601 -0.00271 348 -0.1573 -0.00215 349 -0.0376 -0.00000 350 -0.0007 -0.00000 351 0.0022 -0.00000 352 0.0290 -0.00000 353 0.0318 -0.00000 354 0.0590 -0.00000 355 0.0631 -0.00000 356 0.0745 -0.00000 357 0.2741 -0.00000 358 0.3810 -0.00000 359 0.4009 -0.00000 360 0.4036 -0.00000 361 0.5019 -0.00000 362 0.5390 -0.00000 363 0.5827 -0.00000 364 0.5921 -0.00000 365 0.6442 -0.00000 366 1.2207 0.00000 367 1.3368 0.00000 368 1.3451 0.00000 369 1.4329 0.00000 370 1.5054 0.00000 371 1.6054 0.00000 372 1.6371 0.00000 373 1.7073 0.00000 374 1.7114 0.00000 375 1.8107 0.00000 376 1.8551 0.00000 377 1.8949 0.00000 378 2.0450 0.00000 379 2.0497 0.00000 380 2.2228 0.00000 381 2.2342 0.00000 382 2.6752 0.00000 383 2.7098 0.00000 384 2.7293 0.00000 385 2.7654 0.00000 386 2.9429 0.00000 387 3.0144 0.00000 388 3.2544 0.00000 389 3.2579 0.00000 390 3.2817 0.00000 391 3.3129 0.00000 392 3.7011 0.00000 393 3.7560 0.00000 394 3.9070 0.00000 395 3.9284 0.00000 396 3.9856 0.00000 397 4.0333 0.00000 398 4.0544 0.00000 399 4.1785 0.00000 400 4.2028 0.00000 401 4.8455 0.00000 402 4.9803 0.00000 403 4.9906 0.00000 404 5.1109 0.00000 405 5.1944 0.00000 406 5.2716 0.00000 407 5.3365 0.00000 408 5.3583 0.00000 409 5.3768 0.00000 410 5.4023 0.00000 411 5.4701 0.00000 412 5.5812 0.00000 413 5.6782 0.00000 414 5.6922 0.00000 415 5.7164 0.00000 416 5.7944 0.00000 417 5.8495 0.00000 418 5.8773 0.00000 419 5.9070 0.00000 420 5.9238 0.00000 421 5.9244 0.00000 422 5.9404 0.00000 423 5.9798 0.00000 424 6.0026 0.00000 425 6.0211 0.00000 426 6.1148 0.00000 427 6.2586 0.00000 428 6.2784 0.00000 429 6.3767 0.00000 430 6.4647 0.00000 431 6.5154 0.00000 432 6.5947 0.00000 433 6.6359 0.00000 434 6.6650 0.00000 435 6.6963 0.00000 436 6.7257 0.00000 437 6.7460 0.00000 438 6.7796 0.00000 439 6.7946 0.00000 440 6.8598 0.00000 441 6.8852 0.00000 442 6.8999 0.00000 443 6.9358 0.00000 444 6.9879 0.00000 445 7.0440 0.00000 446 7.1185 0.00000 447 7.2300 0.00000 448 7.2805 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2242 1.00000 2 -21.2540 1.00000 3 -20.8922 1.00000 4 -20.2308 1.00000 5 -10.6826 1.00000 6 -9.8326 1.00000 7 -9.6291 1.00000 8 -8.9532 1.00000 9 -8.7140 1.00000 10 -8.3436 1.00000 11 -8.3417 1.00000 12 -8.2737 1.00000 13 -7.6378 1.00000 14 -7.4550 1.00000 15 -7.4526 1.00000 16 -7.3237 1.00000 17 -7.2006 1.00000 18 -7.1293 1.00000 19 -7.1205 1.00000 20 -7.1148 1.00000 21 -7.1105 1.00000 22 -7.0190 1.00000 23 -6.9364 1.00000 24 -6.9336 1.00000 25 -6.8812 1.00000 26 -6.7796 1.00000 27 -6.7789 1.00000 28 -6.7425 1.00000 29 -6.7140 1.00000 30 -6.7129 1.00000 31 -6.6127 1.00000 32 -6.6051 1.00000 33 -6.5739 1.00000 34 -6.4975 1.00000 35 -6.4965 1.00000 36 -6.4852 1.00000 37 -6.3938 1.00000 38 -6.3789 1.00000 39 -6.3780 1.00000 40 -6.3535 1.00000 41 -6.3501 1.00000 42 -6.3131 1.00000 43 -6.2516 1.00000 44 -6.2417 1.00000 45 -6.2380 1.00000 46 -6.2228 1.00000 47 -6.1833 1.00000 48 -6.1417 1.00000 49 -6.1310 1.00000 50 -6.0718 1.00000 51 -6.0680 1.00000 52 -6.0449 1.00000 53 -6.0379 1.00000 54 -6.0203 1.00000 55 -6.0111 1.00000 56 -5.9987 1.00000 57 -5.9887 1.00000 58 -5.9796 1.00000 59 -5.9764 1.00000 60 -5.9718 1.00000 61 -5.9621 1.00000 62 -5.9594 1.00000 63 -5.9557 1.00000 64 -5.8844 1.00000 65 -5.8755 1.00000 66 -5.8087 1.00000 67 -5.8059 1.00000 68 -5.7437 1.00000 69 -5.7223 1.00000 70 -5.7088 1.00000 71 -5.6397 1.00000 72 -5.6317 1.00000 73 -5.6203 1.00000 74 -5.6154 1.00000 75 -5.5525 1.00000 76 -5.5478 1.00000 77 -5.4842 1.00000 78 -5.4266 1.00000 79 -5.4127 1.00000 80 -5.3345 1.00000 81 -5.3085 1.00000 82 -5.2738 1.00000 83 -5.2472 1.00000 84 -5.2372 1.00000 85 -5.1982 1.00000 86 -5.1879 1.00000 87 -5.1516 1.00000 88 -5.0980 1.00000 89 -5.0887 1.00000 90 -5.0719 1.00000 91 -5.0624 1.00000 92 -5.0287 1.00000 93 -5.0257 1.00000 94 -5.0015 1.00000 95 -4.9938 1.00000 96 -4.9558 1.00000 97 -4.9052 1.00000 98 -4.9008 1.00000 99 -4.8466 1.00000 100 -4.8397 1.00000 101 -4.8000 1.00000 102 -4.7987 1.00000 103 -4.7766 1.00000 104 -4.7654 1.00000 105 -4.7630 1.00000 106 -4.7247 1.00000 107 -4.7229 1.00000 108 -4.6498 1.00000 109 -4.6443 1.00000 110 -4.6138 1.00000 111 -4.6094 1.00000 112 -4.5830 1.00000 113 -4.5722 1.00000 114 -4.5299 1.00000 115 -4.5268 1.00000 116 -4.4949 1.00000 117 -4.3956 1.00000 118 -4.3885 1.00000 119 -4.3850 1.00000 120 -4.3519 1.00000 121 -4.3455 1.00000 122 -4.2906 1.00000 123 -4.2723 1.00000 124 -4.2146 1.00000 125 -4.1942 1.00000 126 -4.1865 1.00000 127 -4.1834 1.00000 128 -4.1542 1.00000 129 -4.1493 1.00000 130 -4.1085 1.00000 131 -4.0919 1.00000 132 -4.0779 1.00000 133 -4.0761 1.00000 134 -4.0671 1.00000 135 -4.0471 1.00000 136 -4.0281 1.00000 137 -4.0073 1.00000 138 -3.9969 1.00000 139 -3.9790 1.00000 140 -3.9600 1.00000 141 -3.9555 1.00000 142 -3.9387 1.00000 143 -3.9101 1.00000 144 -3.8892 1.00000 145 -3.8542 1.00000 146 -3.7921 1.00000 147 -3.7843 1.00000 148 -3.7800 1.00000 149 -3.7768 1.00000 150 -3.7669 1.00000 151 -3.7607 1.00000 152 -3.7355 1.00000 153 -3.7166 1.00000 154 -3.6903 1.00000 155 -3.6781 1.00000 156 -3.6528 1.00000 157 -3.6459 1.00000 158 -3.6344 1.00000 159 -3.6221 1.00000 160 -3.5983 1.00000 161 -3.5740 1.00000 162 -3.5648 1.00000 163 -3.5596 1.00000 164 -3.5554 1.00000 165 -3.5420 1.00000 166 -3.5212 1.00000 167 -3.5145 1.00000 168 -3.5039 1.00000 169 -3.4852 1.00000 170 -3.4465 1.00000 171 -3.4433 1.00000 172 -3.4337 1.00000 173 -3.4130 1.00000 174 -3.4035 1.00000 175 -3.4025 1.00000 176 -3.3910 1.00000 177 -3.3797 1.00000 178 -3.3655 1.00000 179 -3.3615 1.00000 180 -3.3465 1.00000 181 -3.3091 1.00000 182 -3.2845 1.00000 183 -3.2770 1.00000 184 -3.2617 1.00000 185 -3.2573 1.00000 186 -3.2471 1.00000 187 -3.2299 1.00000 188 -3.2261 1.00000 189 -3.2150 1.00000 190 -3.2078 1.00000 191 -3.2040 1.00000 192 -3.2022 1.00000 193 -3.1851 1.00000 194 -3.1737 1.00000 195 -3.1631 1.00000 196 -3.1551 1.00000 197 -3.1126 1.00000 198 -3.1005 1.00000 199 -3.0211 1.00000 200 -3.0024 1.00000 201 -2.9868 1.00000 202 -2.9582 1.00000 203 -2.9190 1.00000 204 -2.9070 1.00000 205 -2.9015 1.00000 206 -2.8857 1.00000 207 -2.8753 1.00000 208 -2.8393 1.00000 209 -2.7884 1.00000 210 -2.7847 1.00000 211 -2.7769 1.00000 212 -2.7737 1.00000 213 -2.7365 1.00000 214 -2.6400 1.00000 215 -2.6280 1.00000 216 -2.6197 1.00000 217 -2.6125 1.00000 218 -2.6060 1.00000 219 -2.6022 1.00000 220 -2.5603 1.00000 221 -2.4563 1.00000 222 -2.4525 1.00000 223 -2.4483 1.00000 224 -2.4428 1.00000 225 -2.4382 1.00000 226 -2.4371 1.00000 227 -2.4294 1.00000 228 -2.4257 1.00000 229 -2.4168 1.00000 230 -2.4067 1.00000 231 -2.3861 1.00000 232 -2.3685 1.00000 233 -2.3579 1.00000 234 -2.3424 1.00000 235 -2.3310 1.00000 236 -2.3156 1.00000 237 -2.2440 1.00000 238 -2.2350 1.00000 239 -2.2318 1.00000 240 -2.2284 1.00000 241 -2.2073 1.00000 242 -2.1825 1.00000 243 -2.1658 1.00000 244 -2.1143 1.00000 245 -2.0637 1.00000 246 -2.0561 1.00000 247 -2.0280 1.00000 248 -2.0118 1.00000 249 -2.0007 1.00000 250 -1.9790 1.00000 251 -1.9655 1.00000 252 -1.9590 1.00000 253 -1.8789 1.00000 254 -1.8684 1.00000 255 -1.8485 1.00000 256 -1.8400 1.00000 257 -1.7796 1.00000 258 -1.7751 1.00000 259 -1.6871 1.00000 260 -1.6719 1.00000 261 -1.6681 1.00000 262 -1.6465 1.00000 263 -1.6357 1.00000 264 -1.6276 1.00000 265 -1.6216 1.00000 266 -1.5822 1.00000 267 -1.5625 1.00000 268 -1.4961 1.00000 269 -1.4855 1.00000 270 -1.4627 1.00000 271 -1.4588 1.00000 272 -1.4502 1.00000 273 -1.4412 1.00000 274 -1.4126 1.00000 275 -1.4052 1.00000 276 -1.3827 1.00000 277 -1.3764 1.00000 278 -1.3751 1.00000 279 -1.3696 1.00000 280 -1.3589 1.00000 281 -1.3388 1.00000 282 -1.3320 1.00000 283 -1.3118 1.00000 284 -1.3033 1.00000 285 -1.2742 1.00000 286 -1.2554 1.00000 287 -1.2459 1.00000 288 -1.2226 1.00000 289 -1.2163 1.00000 290 -1.1740 1.00000 291 -1.1677 1.00000 292 -1.1259 1.00000 293 -1.1109 1.00000 294 -1.1090 1.00000 295 -1.0990 1.00000 296 -1.0941 1.00000 297 -1.0720 1.00000 298 -0.9474 1.00000 299 -0.9412 1.00000 300 -0.9042 1.00000 301 -0.8935 1.00000 302 -0.8848 1.00000 303 -0.8763 1.00000 304 -0.8376 1.00000 305 -0.8320 1.00000 306 -0.8253 1.00000 307 -0.7773 1.00000 308 -0.7668 1.00000 309 -0.7522 1.00000 310 -0.7133 1.00000 311 -0.7064 1.00000 312 -0.6994 1.00000 313 -0.6849 1.00000 314 -0.6517 1.00000 315 -0.6399 1.00000 316 -0.6354 1.00000 317 -0.5992 1.00000 318 -0.5825 1.00000 319 -0.5812 1.00000 320 -0.5668 1.00000 321 -0.5244 1.00000 322 -0.5170 1.00000 323 -0.4903 1.00000 324 -0.4830 1.00000 325 -0.4614 1.00000 326 -0.4599 1.00000 327 -0.4528 1.00000 328 -0.4428 1.00001 329 -0.4379 1.00002 330 -0.4110 1.00041 331 -0.4006 1.00110 332 -0.3972 1.00149 333 -0.3921 1.00229 334 -0.3866 1.00353 335 -0.3776 1.00676 336 -0.3642 1.01511 337 -0.2873 0.70069 338 -0.2696 0.40798 339 -0.2633 0.30662 340 -0.2579 0.22812 341 -0.2112 -0.03506 342 -0.2059 -0.03235 343 -0.1996 -0.02727 344 -0.1944 -0.02247 345 -0.1918 -0.02009 346 -0.1830 -0.01293 347 -0.1594 -0.00256 348 -0.1573 -0.00216 349 -0.0312 -0.00000 350 -0.0076 -0.00000 351 0.0031 -0.00000 352 0.0330 -0.00000 353 0.0352 -0.00000 354 0.0605 -0.00000 355 0.0649 -0.00000 356 0.0752 -0.00000 357 0.2716 -0.00000 358 0.3814 -0.00000 359 0.4014 -0.00000 360 0.4041 -0.00000 361 0.5097 -0.00000 362 0.5336 -0.00000 363 0.5849 -0.00000 364 0.5950 -0.00000 365 0.6469 -0.00000 366 1.2216 0.00000 367 1.3375 0.00000 368 1.3426 0.00000 369 1.4382 0.00000 370 1.5105 0.00000 371 1.6087 0.00000 372 1.6369 0.00000 373 1.7079 0.00000 374 1.7095 0.00000 375 1.7832 0.00000 376 1.8516 0.00000 377 1.9175 0.00000 378 2.0364 0.00000 379 2.0499 0.00000 380 2.2209 0.00000 381 2.2298 0.00000 382 2.6836 0.00000 383 2.7091 0.00000 384 2.7274 0.00000 385 2.7617 0.00000 386 2.9385 0.00000 387 3.0095 0.00000 388 3.2559 0.00000 389 3.2571 0.00000 390 3.2755 0.00000 391 3.3181 0.00000 392 3.7179 0.00000 393 3.7363 0.00000 394 3.9042 0.00000 395 3.9314 0.00000 396 3.9899 0.00000 397 4.0316 0.00000 398 4.0548 0.00000 399 4.1861 0.00000 400 4.2020 0.00000 401 4.8648 0.00000 402 4.9824 0.00000 403 4.9920 0.00000 404 5.1097 0.00000 405 5.2056 0.00000 406 5.2375 0.00000 407 5.3312 0.00000 408 5.3512 0.00000 409 5.3753 0.00000 410 5.4098 0.00000 411 5.4627 0.00000 412 5.5934 0.00000 413 5.6747 0.00000 414 5.6890 0.00000 415 5.7089 0.00000 416 5.7703 0.00000 417 5.8695 0.00000 418 5.8768 0.00000 419 5.8941 0.00000 420 5.9237 0.00000 421 5.9253 0.00000 422 5.9329 0.00000 423 5.9826 0.00000 424 6.0277 0.00000 425 6.0697 0.00000 426 6.0980 0.00000 427 6.2565 0.00000 428 6.2779 0.00000 429 6.3840 0.00000 430 6.5000 0.00000 431 6.5475 0.00000 432 6.5647 0.00000 433 6.6115 0.00000 434 6.6577 0.00000 435 6.6934 0.00000 436 6.7205 0.00000 437 6.7298 0.00000 438 6.7674 0.00000 439 6.8073 0.00000 440 6.8489 0.00000 441 6.8835 0.00000 442 6.9307 0.00000 443 6.9725 0.00000 444 7.0028 0.00000 445 7.0529 0.00000 446 7.1298 0.00000 447 7.2092 0.00000 448 7.2457 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2242 1.00000 2 -21.2539 1.00000 3 -20.8922 1.00000 4 -20.2308 1.00000 5 -10.6827 1.00000 6 -9.8329 1.00000 7 -9.6291 1.00000 8 -8.9542 1.00000 9 -8.7130 1.00000 10 -8.3433 1.00000 11 -8.3416 1.00000 12 -8.2736 1.00000 13 -7.6384 1.00000 14 -7.4531 1.00000 15 -7.4513 1.00000 16 -7.3294 1.00000 17 -7.1965 1.00000 18 -7.1292 1.00000 19 -7.1203 1.00000 20 -7.1171 1.00000 21 -7.1080 1.00000 22 -7.0252 1.00000 23 -6.9367 1.00000 24 -6.9345 1.00000 25 -6.8810 1.00000 26 -6.7807 1.00000 27 -6.7783 1.00000 28 -6.7388 1.00000 29 -6.7125 1.00000 30 -6.7112 1.00000 31 -6.6129 1.00000 32 -6.6093 1.00000 33 -6.5729 1.00000 34 -6.4996 1.00000 35 -6.4973 1.00000 36 -6.4847 1.00000 37 -6.3894 1.00000 38 -6.3822 1.00000 39 -6.3794 1.00000 40 -6.3541 1.00000 41 -6.3494 1.00000 42 -6.3113 1.00000 43 -6.2515 1.00000 44 -6.2430 1.00000 45 -6.2398 1.00000 46 -6.2225 1.00000 47 -6.1807 1.00000 48 -6.1437 1.00000 49 -6.1291 1.00000 50 -6.0649 1.00000 51 -6.0645 1.00000 52 -6.0453 1.00000 53 -6.0356 1.00000 54 -6.0213 1.00000 55 -6.0141 1.00000 56 -5.9937 1.00000 57 -5.9872 1.00000 58 -5.9777 1.00000 59 -5.9733 1.00000 60 -5.9725 1.00000 61 -5.9618 1.00000 62 -5.9605 1.00000 63 -5.9577 1.00000 64 -5.8831 1.00000 65 -5.8799 1.00000 66 -5.8093 1.00000 67 -5.8060 1.00000 68 -5.7440 1.00000 69 -5.7233 1.00000 70 -5.7090 1.00000 71 -5.6431 1.00000 72 -5.6286 1.00000 73 -5.6221 1.00000 74 -5.6161 1.00000 75 -5.5530 1.00000 76 -5.5505 1.00000 77 -5.4820 1.00000 78 -5.4291 1.00000 79 -5.4180 1.00000 80 -5.3331 1.00000 81 -5.2961 1.00000 82 -5.2736 1.00000 83 -5.2463 1.00000 84 -5.2321 1.00000 85 -5.1950 1.00000 86 -5.1857 1.00000 87 -5.1638 1.00000 88 -5.0968 1.00000 89 -5.0861 1.00000 90 -5.0768 1.00000 91 -5.0607 1.00000 92 -5.0336 1.00000 93 -5.0243 1.00000 94 -4.9996 1.00000 95 -4.9921 1.00000 96 -4.9663 1.00000 97 -4.9077 1.00000 98 -4.8996 1.00000 99 -4.8479 1.00000 100 -4.8353 1.00000 101 -4.7997 1.00000 102 -4.7949 1.00000 103 -4.7757 1.00000 104 -4.7658 1.00000 105 -4.7583 1.00000 106 -4.7282 1.00000 107 -4.7258 1.00000 108 -4.6494 1.00000 109 -4.6431 1.00000 110 -4.6170 1.00000 111 -4.6126 1.00000 112 -4.5832 1.00000 113 -4.5669 1.00000 114 -4.5305 1.00000 115 -4.5275 1.00000 116 -4.4943 1.00000 117 -4.3965 1.00000 118 -4.3928 1.00000 119 -4.3892 1.00000 120 -4.3509 1.00000 121 -4.3417 1.00000 122 -4.2908 1.00000 123 -4.2723 1.00000 124 -4.2175 1.00000 125 -4.1952 1.00000 126 -4.1836 1.00000 127 -4.1731 1.00000 128 -4.1552 1.00000 129 -4.1467 1.00000 130 -4.1033 1.00000 131 -4.0813 1.00000 132 -4.0775 1.00000 133 -4.0712 1.00000 134 -4.0627 1.00000 135 -4.0544 1.00000 136 -4.0154 1.00000 137 -4.0060 1.00000 138 -3.9999 1.00000 139 -3.9862 1.00000 140 -3.9655 1.00000 141 -3.9626 1.00000 142 -3.9468 1.00000 143 -3.9107 1.00000 144 -3.8926 1.00000 145 -3.8619 1.00000 146 -3.7915 1.00000 147 -3.7816 1.00000 148 -3.7758 1.00000 149 -3.7716 1.00000 150 -3.7655 1.00000 151 -3.7597 1.00000 152 -3.7350 1.00000 153 -3.6968 1.00000 154 -3.6904 1.00000 155 -3.6754 1.00000 156 -3.6566 1.00000 157 -3.6532 1.00000 158 -3.6212 1.00000 159 -3.6159 1.00000 160 -3.6087 1.00000 161 -3.5847 1.00000 162 -3.5742 1.00000 163 -3.5667 1.00000 164 -3.5606 1.00000 165 -3.5532 1.00000 166 -3.5282 1.00000 167 -3.5224 1.00000 168 -3.5044 1.00000 169 -3.4982 1.00000 170 -3.4520 1.00000 171 -3.4437 1.00000 172 -3.4310 1.00000 173 -3.4234 1.00000 174 -3.4176 1.00000 175 -3.4008 1.00000 176 -3.3949 1.00000 177 -3.3858 1.00000 178 -3.3720 1.00000 179 -3.3620 1.00000 180 -3.3548 1.00000 181 -3.3013 1.00000 182 -3.2904 1.00000 183 -3.2819 1.00000 184 -3.2603 1.00000 185 -3.2510 1.00000 186 -3.2463 1.00000 187 -3.2324 1.00000 188 -3.2106 1.00000 189 -3.2082 1.00000 190 -3.2037 1.00000 191 -3.1900 1.00000 192 -3.1853 1.00000 193 -3.1807 1.00000 194 -3.1741 1.00000 195 -3.1645 1.00000 196 -3.1488 1.00000 197 -3.1039 1.00000 198 -3.0968 1.00000 199 -3.0115 1.00000 200 -3.0059 1.00000 201 -2.9911 1.00000 202 -2.9443 1.00000 203 -2.9149 1.00000 204 -2.9086 1.00000 205 -2.8977 1.00000 206 -2.8913 1.00000 207 -2.8831 1.00000 208 -2.8325 1.00000 209 -2.7950 1.00000 210 -2.7878 1.00000 211 -2.7806 1.00000 212 -2.7730 1.00000 213 -2.7459 1.00000 214 -2.6424 1.00000 215 -2.6296 1.00000 216 -2.6210 1.00000 217 -2.6117 1.00000 218 -2.6054 1.00000 219 -2.5852 1.00000 220 -2.5664 1.00000 221 -2.4565 1.00000 222 -2.4518 1.00000 223 -2.4500 1.00000 224 -2.4455 1.00000 225 -2.4391 1.00000 226 -2.4340 1.00000 227 -2.4291 1.00000 228 -2.4244 1.00000 229 -2.4174 1.00000 230 -2.4100 1.00000 231 -2.3889 1.00000 232 -2.3713 1.00000 233 -2.3570 1.00000 234 -2.3353 1.00000 235 -2.3303 1.00000 236 -2.3145 1.00000 237 -2.2504 1.00000 238 -2.2414 1.00000 239 -2.2352 1.00000 240 -2.2215 1.00000 241 -2.1925 1.00000 242 -2.1789 1.00000 243 -2.1607 1.00000 244 -2.1236 1.00000 245 -2.0676 1.00000 246 -2.0569 1.00000 247 -2.0258 1.00000 248 -2.0142 1.00000 249 -1.9880 1.00000 250 -1.9771 1.00000 251 -1.9722 1.00000 252 -1.9595 1.00000 253 -1.8771 1.00000 254 -1.8694 1.00000 255 -1.8432 1.00000 256 -1.8407 1.00000 257 -1.7770 1.00000 258 -1.7743 1.00000 259 -1.6852 1.00000 260 -1.6766 1.00000 261 -1.6724 1.00000 262 -1.6440 1.00000 263 -1.6428 1.00000 264 -1.6264 1.00000 265 -1.6177 1.00000 266 -1.5829 1.00000 267 -1.5618 1.00000 268 -1.4944 1.00000 269 -1.4778 1.00000 270 -1.4676 1.00000 271 -1.4613 1.00000 272 -1.4557 1.00000 273 -1.4471 1.00000 274 -1.4065 1.00000 275 -1.4039 1.00000 276 -1.3879 1.00000 277 -1.3770 1.00000 278 -1.3737 1.00000 279 -1.3638 1.00000 280 -1.3610 1.00000 281 -1.3363 1.00000 282 -1.3316 1.00000 283 -1.3184 1.00000 284 -1.2992 1.00000 285 -1.2741 1.00000 286 -1.2600 1.00000 287 -1.2444 1.00000 288 -1.2239 1.00000 289 -1.2058 1.00000 290 -1.1712 1.00000 291 -1.1685 1.00000 292 -1.1232 1.00000 293 -1.1109 1.00000 294 -1.1075 1.00000 295 -1.1013 1.00000 296 -1.0948 1.00000 297 -1.0766 1.00000 298 -0.9448 1.00000 299 -0.9385 1.00000 300 -0.9193 1.00000 301 -0.8958 1.00000 302 -0.8864 1.00000 303 -0.8794 1.00000 304 -0.8413 1.00000 305 -0.8346 1.00000 306 -0.8207 1.00000 307 -0.7797 1.00000 308 -0.7682 1.00000 309 -0.7466 1.00000 310 -0.7192 1.00000 311 -0.7037 1.00000 312 -0.7020 1.00000 313 -0.6834 1.00000 314 -0.6521 1.00000 315 -0.6391 1.00000 316 -0.6371 1.00000 317 -0.5961 1.00000 318 -0.5845 1.00000 319 -0.5784 1.00000 320 -0.5716 1.00000 321 -0.5277 1.00000 322 -0.5175 1.00000 323 -0.4855 1.00000 324 -0.4834 1.00000 325 -0.4659 1.00000 326 -0.4602 1.00000 327 -0.4539 1.00000 328 -0.4471 1.00001 329 -0.4398 1.00002 330 -0.4081 1.00055 331 -0.4013 1.00103 332 -0.3938 1.00199 333 -0.3916 1.00237 334 -0.3796 1.00590 335 -0.3693 1.01138 336 -0.3628 1.01620 337 -0.2786 0.56080 338 -0.2628 0.30028 339 -0.2610 0.27207 340 -0.2525 0.15755 341 -0.2056 -0.03215 342 -0.2008 -0.02834 343 -0.1934 -0.02158 344 -0.1903 -0.01875 345 -0.1880 -0.01682 346 -0.1863 -0.01541 347 -0.1591 -0.00250 348 -0.1571 -0.00213 349 -0.0200 -0.00000 350 -0.0061 -0.00000 351 0.0029 -0.00000 352 0.0234 -0.00000 353 0.0240 -0.00000 354 0.0563 -0.00000 355 0.0591 -0.00000 356 0.0749 -0.00000 357 0.2698 -0.00000 358 0.3862 -0.00000 359 0.4019 -0.00000 360 0.4021 -0.00000 361 0.5033 -0.00000 362 0.5309 -0.00000 363 0.5856 -0.00000 364 0.5905 -0.00000 365 0.6470 -0.00000 366 1.2198 0.00000 367 1.3399 0.00000 368 1.3457 0.00000 369 1.4352 0.00000 370 1.4933 0.00000 371 1.6031 0.00000 372 1.6465 0.00000 373 1.7071 0.00000 374 1.7101 0.00000 375 1.7787 0.00000 376 1.8712 0.00000 377 1.9255 0.00000 378 2.0346 0.00000 379 2.0417 0.00000 380 2.2176 0.00000 381 2.2275 0.00000 382 2.6872 0.00000 383 2.7146 0.00000 384 2.7337 0.00000 385 2.7502 0.00000 386 2.9295 0.00000 387 3.0034 0.00000 388 3.2550 0.00000 389 3.2602 0.00000 390 3.2829 0.00000 391 3.3125 0.00000 392 3.7095 0.00000 393 3.7467 0.00000 394 3.8913 0.00000 395 3.9479 0.00000 396 3.9785 0.00000 397 4.0326 0.00000 398 4.0423 0.00000 399 4.1827 0.00000 400 4.2067 0.00000 401 4.8411 0.00000 402 4.9723 0.00000 403 4.9927 0.00000 404 5.1175 0.00000 405 5.2017 0.00000 406 5.2892 0.00000 407 5.3259 0.00000 408 5.3585 0.00000 409 5.3830 0.00000 410 5.4227 0.00000 411 5.4774 0.00000 412 5.5468 0.00000 413 5.6577 0.00000 414 5.6936 0.00000 415 5.7432 0.00000 416 5.8002 0.00000 417 5.8558 0.00000 418 5.8732 0.00000 419 5.8987 0.00000 420 5.9158 0.00000 421 5.9257 0.00000 422 5.9369 0.00000 423 5.9748 0.00000 424 5.9904 0.00000 425 6.0307 0.00000 426 6.1120 0.00000 427 6.2346 0.00000 428 6.2838 0.00000 429 6.4039 0.00000 430 6.4970 0.00000 431 6.5140 0.00000 432 6.6197 0.00000 433 6.6394 0.00000 434 6.6579 0.00000 435 6.6858 0.00000 436 6.7130 0.00000 437 6.7384 0.00000 438 6.7523 0.00000 439 6.7959 0.00000 440 6.8480 0.00000 441 6.8775 0.00000 442 6.8833 0.00000 443 6.9722 0.00000 444 7.0086 0.00000 445 7.0657 0.00000 446 7.1237 0.00000 447 7.2125 0.00000 448 7.3123 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2242 1.00000 2 -21.2540 1.00000 3 -20.8923 1.00000 4 -20.2308 1.00000 5 -10.6826 1.00000 6 -9.8304 1.00000 7 -9.1743 1.00000 8 -9.1670 1.00000 9 -9.1625 1.00000 10 -8.7132 1.00000 11 -7.8377 1.00000 12 -7.8278 1.00000 13 -7.8216 1.00000 14 -7.4730 1.00000 15 -7.4699 1.00000 16 -7.4674 1.00000 17 -7.1004 1.00000 18 -7.0027 1.00000 19 -7.0020 1.00000 20 -6.9963 1.00000 21 -6.9914 1.00000 22 -6.9888 1.00000 23 -6.9859 1.00000 24 -6.7270 1.00000 25 -6.7107 1.00000 26 -6.7040 1.00000 27 -6.6947 1.00000 28 -6.6930 1.00000 29 -6.6847 1.00000 30 -6.6382 1.00000 31 -6.6357 1.00000 32 -6.6332 1.00000 33 -6.6305 1.00000 34 -6.6278 1.00000 35 -6.6261 1.00000 36 -6.4988 1.00000 37 -6.4943 1.00000 38 -6.4860 1.00000 39 -6.4851 1.00000 40 -6.4793 1.00000 41 -6.4764 1.00000 42 -6.4366 1.00000 43 -6.4328 1.00000 44 -6.4280 1.00000 45 -6.3083 1.00000 46 -6.2488 1.00000 47 -6.1910 1.00000 48 -6.1900 1.00000 49 -6.1861 1.00000 50 -6.1851 1.00000 51 -6.1834 1.00000 52 -6.1821 1.00000 53 -6.0678 1.00000 54 -6.0611 1.00000 55 -6.0570 1.00000 56 -6.0111 1.00000 57 -5.9963 1.00000 58 -5.9894 1.00000 59 -5.9882 1.00000 60 -5.9839 1.00000 61 -5.9807 1.00000 62 -5.7269 1.00000 63 -5.7101 1.00000 64 -5.7056 1.00000 65 -5.6938 1.00000 66 -5.6876 1.00000 67 -5.6847 1.00000 68 -5.6809 1.00000 69 -5.6799 1.00000 70 -5.6736 1.00000 71 -5.6568 1.00000 72 -5.6451 1.00000 73 -5.6425 1.00000 74 -5.5731 1.00000 75 -5.5531 1.00000 76 -5.5484 1.00000 77 -5.5413 1.00000 78 -5.5392 1.00000 79 -5.5356 1.00000 80 -5.4591 1.00000 81 -5.4369 1.00000 82 -5.4167 1.00000 83 -5.3786 1.00000 84 -5.2835 1.00000 85 -5.2043 1.00000 86 -5.1979 1.00000 87 -5.1763 1.00000 88 -5.0774 1.00000 89 -5.0718 1.00000 90 -5.0677 1.00000 91 -5.0638 1.00000 92 -5.0603 1.00000 93 -5.0512 1.00000 94 -5.0422 1.00000 95 -5.0387 1.00000 96 -5.0346 1.00000 97 -5.0296 1.00000 98 -5.0000 1.00000 99 -4.9227 1.00000 100 -4.9207 1.00000 101 -4.9177 1.00000 102 -4.8126 1.00000 103 -4.7355 1.00000 104 -4.7315 1.00000 105 -4.7196 1.00000 106 -4.7166 1.00000 107 -4.7124 1.00000 108 -4.7051 1.00000 109 -4.6962 1.00000 110 -4.5785 1.00000 111 -4.5740 1.00000 112 -4.5705 1.00000 113 -4.4659 1.00000 114 -4.4571 1.00000 115 -4.4487 1.00000 116 -4.3636 1.00000 117 -4.3562 1.00000 118 -4.3474 1.00000 119 -4.3449 1.00000 120 -4.3397 1.00000 121 -4.3358 1.00000 122 -4.3311 1.00000 123 -4.3278 1.00000 124 -4.3251 1.00000 125 -4.3207 1.00000 126 -4.3172 1.00000 127 -4.3067 1.00000 128 -4.1368 1.00000 129 -4.0514 1.00000 130 -4.0492 1.00000 131 -4.0383 1.00000 132 -4.0251 1.00000 133 -4.0146 1.00000 134 -4.0107 1.00000 135 -4.0073 1.00000 136 -4.0000 1.00000 137 -3.9588 1.00000 138 -3.9521 1.00000 139 -3.9132 1.00000 140 -3.8860 1.00000 141 -3.8799 1.00000 142 -3.8743 1.00000 143 -3.8636 1.00000 144 -3.8607 1.00000 145 -3.8494 1.00000 146 -3.7993 1.00000 147 -3.7795 1.00000 148 -3.7698 1.00000 149 -3.7643 1.00000 150 -3.7618 1.00000 151 -3.7591 1.00000 152 -3.7525 1.00000 153 -3.7394 1.00000 154 -3.7317 1.00000 155 -3.7098 1.00000 156 -3.6982 1.00000 157 -3.6909 1.00000 158 -3.6853 1.00000 159 -3.6739 1.00000 160 -3.6502 1.00000 161 -3.6419 1.00000 162 -3.6213 1.00000 163 -3.6101 1.00000 164 -3.5751 1.00000 165 -3.5580 1.00000 166 -3.5511 1.00000 167 -3.5080 1.00000 168 -3.4861 1.00000 169 -3.4849 1.00000 170 -3.4801 1.00000 171 -3.4746 1.00000 172 -3.4691 1.00000 173 -3.4634 1.00000 174 -3.4608 1.00000 175 -3.4567 1.00000 176 -3.4367 1.00000 177 -3.4263 1.00000 178 -3.4202 1.00000 179 -3.3985 1.00000 180 -3.3879 1.00000 181 -3.3840 1.00000 182 -3.3764 1.00000 183 -3.3370 1.00000 184 -3.3297 1.00000 185 -3.3206 1.00000 186 -3.3007 1.00000 187 -3.2930 1.00000 188 -3.2756 1.00000 189 -3.2318 1.00000 190 -3.2163 1.00000 191 -3.1763 1.00000 192 -3.1561 1.00000 193 -3.1520 1.00000 194 -3.1461 1.00000 195 -3.1361 1.00000 196 -3.0485 1.00000 197 -3.0423 1.00000 198 -3.0377 1.00000 199 -3.0283 1.00000 200 -3.0176 1.00000 201 -3.0064 1.00000 202 -2.9720 1.00000 203 -2.9597 1.00000 204 -2.9284 1.00000 205 -2.8782 1.00000 206 -2.8586 1.00000 207 -2.8566 1.00000 208 -2.8500 1.00000 209 -2.7581 1.00000 210 -2.7444 1.00000 211 -2.7314 1.00000 212 -2.6365 1.00000 213 -2.4905 1.00000 214 -2.4847 1.00000 215 -2.4732 1.00000 216 -2.4094 1.00000 217 -2.3984 1.00000 218 -2.3972 1.00000 219 -2.3919 1.00000 220 -2.3896 1.00000 221 -2.3884 1.00000 222 -2.3639 1.00000 223 -2.3548 1.00000 224 -2.3495 1.00000 225 -2.3224 1.00000 226 -2.3069 1.00000 227 -2.3007 1.00000 228 -2.2874 1.00000 229 -2.2671 1.00000 230 -2.2500 1.00000 231 -2.2481 1.00000 232 -2.2380 1.00000 233 -2.2344 1.00000 234 -2.2307 1.00000 235 -2.2243 1.00000 236 -2.2123 1.00000 237 -2.1942 1.00000 238 -2.1859 1.00000 239 -2.1251 1.00000 240 -2.1205 1.00000 241 -2.1134 1.00000 242 -2.1096 1.00000 243 -2.0989 1.00000 244 -2.0973 1.00000 245 -2.0836 1.00000 246 -2.0464 1.00000 247 -1.9997 1.00000 248 -1.9784 1.00000 249 -1.9721 1.00000 250 -1.9690 1.00000 251 -1.9620 1.00000 252 -1.9476 1.00000 253 -1.9421 1.00000 254 -1.9384 1.00000 255 -1.9249 1.00000 256 -1.9152 1.00000 257 -1.8979 1.00000 258 -1.8793 1.00000 259 -1.8740 1.00000 260 -1.8705 1.00000 261 -1.8421 1.00000 262 -1.6482 1.00000 263 -1.6272 1.00000 264 -1.5703 1.00000 265 -1.5345 1.00000 266 -1.5227 1.00000 267 -1.5148 1.00000 268 -1.4755 1.00000 269 -1.4717 1.00000 270 -1.4660 1.00000 271 -1.4617 1.00000 272 -1.4566 1.00000 273 -1.4426 1.00000 274 -1.3647 1.00000 275 -1.3561 1.00000 276 -1.3472 1.00000 277 -1.2674 1.00000 278 -1.2568 1.00000 279 -1.2540 1.00000 280 -1.2509 1.00000 281 -1.2477 1.00000 282 -1.2455 1.00000 283 -1.2361 1.00000 284 -1.2184 1.00000 285 -1.1946 1.00000 286 -1.1333 1.00000 287 -1.1198 1.00000 288 -1.1040 1.00000 289 -1.0987 1.00000 290 -1.0967 1.00000 291 -1.0918 1.00000 292 -1.0880 1.00000 293 -1.0815 1.00000 294 -1.0776 1.00000 295 -1.0733 1.00000 296 -1.0651 1.00000 297 -1.0561 1.00000 298 -1.0515 1.00000 299 -1.0469 1.00000 300 -1.0403 1.00000 301 -0.9883 1.00000 302 -0.9710 1.00000 303 -0.9391 1.00000 304 -0.8866 1.00000 305 -0.8040 1.00000 306 -0.7961 1.00000 307 -0.7929 1.00000 308 -0.7889 1.00000 309 -0.7804 1.00000 310 -0.7729 1.00000 311 -0.6867 1.00000 312 -0.6814 1.00000 313 -0.6772 1.00000 314 -0.6111 1.00000 315 -0.6052 1.00000 316 -0.6030 1.00000 317 -0.6016 1.00000 318 -0.5947 1.00000 319 -0.5851 1.00000 320 -0.5728 1.00000 321 -0.5677 1.00000 322 -0.5608 1.00000 323 -0.5178 1.00000 324 -0.5032 1.00000 325 -0.5022 1.00000 326 -0.4978 1.00000 327 -0.4965 1.00000 328 -0.4953 1.00000 329 -0.4607 1.00000 330 -0.4551 1.00000 331 -0.4520 1.00000 332 -0.4481 1.00001 333 -0.4431 1.00001 334 -0.4424 1.00001 335 -0.4357 1.00003 336 -0.4335 1.00004 337 -0.4279 1.00007 338 -0.4247 1.00010 339 -0.4186 1.00019 340 -0.4066 1.00063 341 -0.4011 1.00105 342 -0.3815 1.00514 343 -0.3434 1.03289 344 -0.1647 -0.00387 345 -0.1608 -0.00286 346 -0.1553 -0.00183 347 -0.1524 -0.00142 348 -0.1469 -0.00087 349 -0.1420 -0.00055 350 -0.1114 -0.00002 351 -0.1053 -0.00001 352 -0.1014 -0.00001 353 0.1765 -0.00000 354 0.1783 -0.00000 355 0.1857 -0.00000 356 0.1901 -0.00000 357 0.1929 -0.00000 358 0.1958 -0.00000 359 0.4064 -0.00000 360 0.4095 -0.00000 361 0.4167 -0.00000 362 0.4200 -0.00000 363 0.4223 -0.00000 364 0.4253 -0.00000 365 0.5251 -0.00000 366 0.5536 -0.00000 367 0.5710 -0.00000 368 0.9500 -0.00000 369 0.9733 -0.00000 370 1.0474 -0.00000 371 1.4172 0.00000 372 1.4546 0.00000 373 1.4634 0.00000 374 1.4667 0.00000 375 1.4858 0.00000 376 1.5366 0.00000 377 1.8726 0.00000 378 2.4937 0.00000 379 2.5259 0.00000 380 2.5656 0.00000 381 2.6272 0.00000 382 2.6666 0.00000 383 2.7184 0.00000 384 3.0265 0.00000 385 3.0302 0.00000 386 3.0365 0.00000 387 3.4970 0.00000 388 3.5063 0.00000 389 3.5122 0.00000 390 3.6623 0.00000 391 3.7374 0.00000 392 3.7535 0.00000 393 3.7617 0.00000 394 3.7901 0.00000 395 3.8100 0.00000 396 3.9656 0.00000 397 3.9756 0.00000 398 4.0011 0.00000 399 4.3722 0.00000 400 4.3793 0.00000 401 4.3987 0.00000 402 4.6282 0.00000 403 4.6726 0.00000 404 4.6824 0.00000 405 4.8744 0.00000 406 5.1876 0.00000 407 5.2176 0.00000 408 5.2930 0.00000 409 5.3534 0.00000 410 5.4219 0.00000 411 5.4974 0.00000 412 5.6550 0.00000 413 5.6753 0.00000 414 5.6998 0.00000 415 5.7253 0.00000 416 5.8075 0.00000 417 5.8264 0.00000 418 5.8730 0.00000 419 5.9240 0.00000 420 5.9730 0.00000 421 5.9964 0.00000 422 6.1347 0.00000 423 6.1609 0.00000 424 6.2530 0.00000 425 6.3240 0.00000 426 6.3354 0.00000 427 6.3710 0.00000 428 6.3949 0.00000 429 6.4098 0.00000 430 6.4287 0.00000 431 6.4457 0.00000 432 6.4725 0.00000 433 6.5324 0.00000 434 6.5731 0.00000 435 6.5878 0.00000 436 6.6069 0.00000 437 6.7511 0.00000 438 6.8215 0.00000 439 6.8974 0.00000 440 6.9255 0.00000 441 6.9498 0.00000 442 6.9763 0.00000 443 7.2324 0.00000 444 7.3616 0.00000 445 7.3959 0.00000 446 7.4302 0.00000 447 7.4858 0.00000 448 7.5288 0.00000 Fermi energy: -0.2750423260 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2243 1.00000 2 -21.2540 1.00000 3 -20.8922 1.00000 4 -20.2308 1.00000 5 -10.6829 1.00000 6 -9.8913 1.00000 7 -9.8138 1.00000 8 -8.7139 1.00000 9 -8.5131 1.00000 10 -8.0434 1.00000 11 -8.0405 1.00000 12 -8.0381 1.00000 13 -8.0370 1.00000 14 -8.0338 1.00000 15 -8.0291 1.00000 16 -7.4134 1.00000 17 -7.3546 1.00000 18 -7.1276 1.00000 19 -7.1087 1.00000 20 -7.1050 1.00000 21 -7.0760 1.00000 22 -6.9682 1.00000 23 -6.9649 1.00000 24 -6.9638 1.00000 25 -6.9599 1.00000 26 -6.9508 1.00000 27 -6.9443 1.00000 28 -6.9420 1.00000 29 -6.9400 1.00000 30 -6.9138 1.00000 31 -6.5067 1.00000 32 -6.5033 1.00000 33 -6.5022 1.00000 34 -6.3178 1.00000 35 -6.2588 1.00000 36 -6.2175 1.00000 37 -6.2058 1.00000 38 -6.2039 1.00000 39 -6.2013 1.00000 40 -6.1963 1.00000 41 -6.1951 1.00000 42 -6.1940 1.00000 43 -6.1913 1.00000 44 -6.1900 1.00000 45 -6.1877 1.00000 46 -6.1865 1.00000 47 -6.1842 1.00000 48 -6.1829 1.00000 49 -6.1802 1.00000 50 -6.1788 1.00000 51 -6.0983 1.00000 52 -6.0937 1.00000 53 -6.0920 1.00000 54 -6.0414 1.00000 55 -6.0361 1.00000 56 -6.0342 1.00000 57 -6.0318 1.00000 58 -6.0301 1.00000 59 -6.0267 1.00000 60 -5.8765 1.00000 61 -5.8450 1.00000 62 -5.8377 1.00000 63 -5.8355 1.00000 64 -5.8335 1.00000 65 -5.8269 1.00000 66 -5.7202 1.00000 67 -5.7174 1.00000 68 -5.7117 1.00000 69 -5.7099 1.00000 70 -5.7076 1.00000 71 -5.7057 1.00000 72 -5.5012 1.00000 73 -5.3835 1.00000 74 -5.3662 1.00000 75 -5.3635 1.00000 76 -5.3614 1.00000 77 -5.3597 1.00000 78 -5.3513 1.00000 79 -5.2934 1.00000 80 -5.2688 1.00000 81 -5.2585 1.00000 82 -5.2282 1.00000 83 -5.2129 1.00000 84 -5.2021 1.00000 85 -5.1972 1.00000 86 -5.1955 1.00000 87 -5.1873 1.00000 88 -5.1750 1.00000 89 -5.1635 1.00000 90 -5.1594 1.00000 91 -5.1571 1.00000 92 -5.1561 1.00000 93 -5.1548 1.00000 94 -5.1262 1.00000 95 -4.7672 1.00000 96 -4.7614 1.00000 97 -4.7518 1.00000 98 -4.7467 1.00000 99 -4.7434 1.00000 100 -4.7387 1.00000 101 -4.7035 1.00000 102 -4.6991 1.00000 103 -4.6954 1.00000 104 -4.6917 1.00000 105 -4.6898 1.00000 106 -4.6878 1.00000 107 -4.6865 1.00000 108 -4.6849 1.00000 109 -4.6836 1.00000 110 -4.6825 1.00000 111 -4.6759 1.00000 112 -4.6548 1.00000 113 -4.5677 1.00000 114 -4.5588 1.00000 115 -4.5551 1.00000 116 -4.5542 1.00000 117 -4.5514 1.00000 118 -4.5503 1.00000 119 -4.3190 1.00000 120 -4.2878 1.00000 121 -4.2705 1.00000 122 -4.2671 1.00000 123 -4.2637 1.00000 124 -4.2546 1.00000 125 -4.2511 1.00000 126 -4.2488 1.00000 127 -4.2443 1.00000 128 -4.1798 1.00000 129 -4.1778 1.00000 130 -4.1718 1.00000 131 -4.1359 1.00000 132 -4.1203 1.00000 133 -4.1149 1.00000 134 -4.1088 1.00000 135 -4.1067 1.00000 136 -4.0966 1.00000 137 -4.0959 1.00000 138 -4.0555 1.00000 139 -3.9643 1.00000 140 -3.9599 1.00000 141 -3.9595 1.00000 142 -3.9548 1.00000 143 -3.9476 1.00000 144 -3.9450 1.00000 145 -3.9420 1.00000 146 -3.9416 1.00000 147 -3.9029 1.00000 148 -3.8314 1.00000 149 -3.8296 1.00000 150 -3.7329 1.00000 151 -3.7323 1.00000 152 -3.7255 1.00000 153 -3.7240 1.00000 154 -3.7194 1.00000 155 -3.7151 1.00000 156 -3.6419 1.00000 157 -3.6403 1.00000 158 -3.6300 1.00000 159 -3.5884 1.00000 160 -3.4775 1.00000 161 -3.4751 1.00000 162 -3.4717 1.00000 163 -3.4690 1.00000 164 -3.4650 1.00000 165 -3.4634 1.00000 166 -3.3786 1.00000 167 -3.3692 1.00000 168 -3.3685 1.00000 169 -3.3632 1.00000 170 -3.3574 1.00000 171 -3.3508 1.00000 172 -3.3450 1.00000 173 -3.3195 1.00000 174 -3.3138 1.00000 175 -3.2979 1.00000 176 -3.2930 1.00000 177 -3.2846 1.00000 178 -3.2829 1.00000 179 -3.2786 1.00000 180 -3.2756 1.00000 181 -3.2736 1.00000 182 -3.2713 1.00000 183 -3.2698 1.00000 184 -3.2662 1.00000 185 -3.2628 1.00000 186 -3.2620 1.00000 187 -3.2581 1.00000 188 -3.2555 1.00000 189 -3.2541 1.00000 190 -3.2478 1.00000 191 -3.2461 1.00000 192 -3.2431 1.00000 193 -3.2236 1.00000 194 -3.1472 1.00000 195 -3.1432 1.00000 196 -3.1343 1.00000 197 -3.1284 1.00000 198 -3.1263 1.00000 199 -3.1157 1.00000 200 -3.0854 1.00000 201 -3.0764 1.00000 202 -3.0656 1.00000 203 -3.0618 1.00000 204 -3.0576 1.00000 205 -3.0538 1.00000 206 -3.0061 1.00000 207 -2.9930 1.00000 208 -2.9851 1.00000 209 -2.9712 1.00000 210 -2.9570 1.00000 211 -2.9546 1.00000 212 -2.9476 1.00000 213 -2.9415 1.00000 214 -2.9327 1.00000 215 -2.8476 1.00000 216 -2.7297 1.00000 217 -2.6266 1.00000 218 -2.5761 1.00000 219 -2.5726 1.00000 220 -2.5658 1.00000 221 -2.5635 1.00000 222 -2.5598 1.00000 223 -2.5583 1.00000 224 -2.5079 1.00000 225 -2.5046 1.00000 226 -2.4995 1.00000 227 -2.4985 1.00000 228 -2.4964 1.00000 229 -2.4891 1.00000 230 -2.4491 1.00000 231 -2.4422 1.00000 232 -2.4369 1.00000 233 -2.3880 1.00000 234 -2.3759 1.00000 235 -2.3578 1.00000 236 -2.3022 1.00000 237 -2.2974 1.00000 238 -2.2954 1.00000 239 -2.2909 1.00000 240 -2.2895 1.00000 241 -2.2842 1.00000 242 -2.2530 1.00000 243 -2.2132 1.00000 244 -2.2055 1.00000 245 -2.2019 1.00000 246 -2.1936 1.00000 247 -2.1176 1.00000 248 -2.0461 1.00000 249 -1.9280 1.00000 250 -1.9176 1.00000 251 -1.9074 1.00000 252 -1.9042 1.00000 253 -1.9031 1.00000 254 -1.8977 1.00000 255 -1.8645 1.00000 256 -1.8463 1.00000 257 -1.8303 1.00000 258 -1.8264 1.00000 259 -1.8210 1.00000 260 -1.8179 1.00000 261 -1.8166 1.00000 262 -1.8130 1.00000 263 -1.7915 1.00000 264 -1.7888 1.00000 265 -1.7859 1.00000 266 -1.7826 1.00000 267 -1.7795 1.00000 268 -1.7752 1.00000 269 -1.6224 1.00000 270 -1.6152 1.00000 271 -1.6100 1.00000 272 -1.6033 1.00000 273 -1.6008 1.00000 274 -1.6002 1.00000 275 -1.5691 1.00000 276 -1.5449 1.00000 277 -1.5411 1.00000 278 -1.5361 1.00000 279 -1.5242 1.00000 280 -1.5020 1.00000 281 -1.4983 1.00000 282 -1.4886 1.00000 283 -1.4864 1.00000 284 -1.4805 1.00000 285 -1.4678 1.00000 286 -1.4551 1.00000 287 -1.4471 1.00000 288 -1.3609 1.00000 289 -1.3404 1.00000 290 -1.3347 1.00000 291 -1.3317 1.00000 292 -1.3258 1.00000 293 -1.3187 1.00000 294 -1.3152 1.00000 295 -1.2212 1.00000 296 -1.2188 1.00000 297 -1.2146 1.00000 298 -1.0442 1.00000 299 -1.0315 1.00000 300 -1.0102 1.00000 301 -0.8169 1.00000 302 -0.8128 1.00000 303 -0.8087 1.00000 304 -0.8081 1.00000 305 -0.8044 1.00000 306 -0.8037 1.00000 307 -0.7451 1.00000 308 -0.7406 1.00000 309 -0.6646 1.00000 310 -0.6220 1.00000 311 -0.6108 1.00000 312 -0.6072 1.00000 313 -0.6041 1.00000 314 -0.5885 1.00000 315 -0.5570 1.00000 316 -0.4953 1.00000 317 -0.4821 1.00000 318 -0.4639 1.00000 319 -0.4073 1.00059 320 -0.4056 1.00069 321 -0.4038 1.00082 322 -0.3009 0.87982 323 -0.2883 0.71643 324 -0.2459 0.08793 325 -0.2435 0.06669 326 -0.2400 0.04003 327 -0.2388 0.03180 328 -0.2340 0.00467 329 -0.2304 -0.01004 330 -0.2293 -0.01385 331 -0.2273 -0.01974 332 -0.2264 -0.02207 333 -0.2185 -0.03391 334 -0.2181 -0.03416 335 -0.2106 -0.03488 336 -0.1762 -0.00861 337 -0.1754 -0.00816 338 -0.1723 -0.00666 339 -0.0356 -0.00000 340 -0.0130 -0.00000 341 -0.0050 -0.00000 342 0.0022 -0.00000 343 0.0035 -0.00000 344 0.0061 -0.00000 345 0.0078 -0.00000 346 0.0191 -0.00000 347 0.0231 -0.00000 348 0.0269 -0.00000 349 0.0293 -0.00000 350 0.0320 -0.00000 351 0.0351 -0.00000 352 0.0379 -0.00000 353 0.1094 -0.00000 354 0.3094 -0.00000 355 0.3118 -0.00000 356 0.3133 -0.00000 357 0.3374 -0.00000 358 0.3379 -0.00000 359 0.3397 -0.00000 360 0.4037 -0.00000 361 0.6682 -0.00000 362 0.6816 -0.00000 363 0.7019 -0.00000 364 1.7504 0.00000 365 1.7910 0.00000 366 1.7927 0.00000 367 1.7930 0.00000 368 1.7944 0.00000 369 1.7956 0.00000 370 1.8121 0.00000 371 2.0570 0.00000 372 2.0916 0.00000 373 2.1075 0.00000 374 2.1116 0.00000 375 2.1186 0.00000 376 2.1277 0.00000 377 2.1501 0.00000 378 2.1663 0.00000 379 2.2462 0.00000 380 2.3193 0.00000 381 2.3299 0.00000 382 2.3324 0.00000 383 2.3333 0.00000 384 2.3553 0.00000 385 2.3834 0.00000 386 2.4586 0.00000 387 2.4672 0.00000 388 2.4744 0.00000 389 2.8032 0.00000 390 2.8077 0.00000 391 2.8187 0.00000 392 3.3907 0.00000 393 3.4363 0.00000 394 3.4411 0.00000 395 3.4592 0.00000 396 3.4777 0.00000 397 3.5113 0.00000 398 4.3200 0.00000 399 4.3561 0.00000 400 4.4117 0.00000 401 4.4297 0.00000 402 4.4658 0.00000 403 4.5300 0.00000 404 4.8253 0.00000 405 5.1428 0.00000 406 5.2179 0.00000 407 5.2779 0.00000 408 5.3055 0.00000 409 5.3192 0.00000 410 5.3453 0.00000 411 5.3610 0.00000 412 5.5106 0.00000 413 5.5570 0.00000 414 5.6363 0.00000 415 5.7348 0.00000 416 5.7578 0.00000 417 5.7751 0.00000 418 5.8335 0.00000 419 5.8730 0.00000 420 5.8950 0.00000 421 6.0084 0.00000 422 6.1656 0.00000 423 6.2760 0.00000 424 6.2936 0.00000 425 6.3444 0.00000 426 6.3661 0.00000 427 6.3976 0.00000 428 6.4339 0.00000 429 6.5582 0.00000 430 6.5772 0.00000 431 6.7678 0.00000 432 6.8075 0.00000 433 6.8482 0.00000 434 6.9094 0.00000 435 6.9794 0.00000 436 7.0562 0.00000 437 7.1094 0.00000 438 7.1183 0.00000 439 7.1625 0.00000 440 7.1971 0.00000 441 7.2404 0.00000 442 7.2805 0.00000 443 7.3651 0.00000 444 7.3913 0.00000 445 7.4326 0.00000 446 7.5038 0.00000 447 7.5409 0.00000 448 8.7953 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2242 1.00000 2 -21.2538 1.00000 3 -20.8921 1.00000 4 -20.2307 1.00000 5 -10.6827 1.00000 6 -9.8325 1.00000 7 -9.6292 1.00000 8 -8.9537 1.00000 9 -8.7136 1.00000 10 -8.3436 1.00000 11 -8.3418 1.00000 12 -8.2736 1.00000 13 -7.6378 1.00000 14 -7.4550 1.00000 15 -7.4518 1.00000 16 -7.3250 1.00000 17 -7.1991 1.00000 18 -7.1296 1.00000 19 -7.1221 1.00000 20 -7.1172 1.00000 21 -7.1066 1.00000 22 -7.0216 1.00000 23 -6.9362 1.00000 24 -6.9332 1.00000 25 -6.8809 1.00000 26 -6.7803 1.00000 27 -6.7789 1.00000 28 -6.7423 1.00000 29 -6.7141 1.00000 30 -6.7117 1.00000 31 -6.6128 1.00000 32 -6.6059 1.00000 33 -6.5746 1.00000 34 -6.4981 1.00000 35 -6.4964 1.00000 36 -6.4858 1.00000 37 -6.3913 1.00000 38 -6.3825 1.00000 39 -6.3776 1.00000 40 -6.3547 1.00000 41 -6.3498 1.00000 42 -6.3097 1.00000 43 -6.2558 1.00000 44 -6.2426 1.00000 45 -6.2379 1.00000 46 -6.2248 1.00000 47 -6.1867 1.00000 48 -6.1360 1.00000 49 -6.1316 1.00000 50 -6.0681 1.00000 51 -6.0659 1.00000 52 -6.0409 1.00000 53 -6.0370 1.00000 54 -6.0177 1.00000 55 -6.0119 1.00000 56 -6.0030 1.00000 57 -5.9884 1.00000 58 -5.9786 1.00000 59 -5.9760 1.00000 60 -5.9673 1.00000 61 -5.9633 1.00000 62 -5.9612 1.00000 63 -5.9556 1.00000 64 -5.8809 1.00000 65 -5.8763 1.00000 66 -5.8086 1.00000 67 -5.8052 1.00000 68 -5.7506 1.00000 69 -5.7192 1.00000 70 -5.7120 1.00000 71 -5.6400 1.00000 72 -5.6308 1.00000 73 -5.6207 1.00000 74 -5.6143 1.00000 75 -5.5514 1.00000 76 -5.5484 1.00000 77 -5.4666 1.00000 78 -5.4287 1.00000 79 -5.4200 1.00000 80 -5.3398 1.00000 81 -5.3124 1.00000 82 -5.2645 1.00000 83 -5.2478 1.00000 84 -5.2378 1.00000 85 -5.1979 1.00000 86 -5.1833 1.00000 87 -5.1565 1.00000 88 -5.0960 1.00000 89 -5.0870 1.00000 90 -5.0729 1.00000 91 -5.0688 1.00000 92 -5.0323 1.00000 93 -5.0264 1.00000 94 -5.0060 1.00000 95 -4.9890 1.00000 96 -4.9581 1.00000 97 -4.9063 1.00000 98 -4.9016 1.00000 99 -4.8464 1.00000 100 -4.8398 1.00000 101 -4.8013 1.00000 102 -4.7975 1.00000 103 -4.7760 1.00000 104 -4.7696 1.00000 105 -4.7607 1.00000 106 -4.7271 1.00000 107 -4.7229 1.00000 108 -4.6490 1.00000 109 -4.6470 1.00000 110 -4.6223 1.00000 111 -4.6008 1.00000 112 -4.5797 1.00000 113 -4.5741 1.00000 114 -4.5305 1.00000 115 -4.5273 1.00000 116 -4.4933 1.00000 117 -4.4029 1.00000 118 -4.3910 1.00000 119 -4.3788 1.00000 120 -4.3491 1.00000 121 -4.3435 1.00000 122 -4.2853 1.00000 123 -4.2730 1.00000 124 -4.2108 1.00000 125 -4.1915 1.00000 126 -4.1866 1.00000 127 -4.1810 1.00000 128 -4.1596 1.00000 129 -4.1486 1.00000 130 -4.1137 1.00000 131 -4.0887 1.00000 132 -4.0784 1.00000 133 -4.0759 1.00000 134 -4.0641 1.00000 135 -4.0396 1.00000 136 -4.0205 1.00000 137 -4.0095 1.00000 138 -3.9957 1.00000 139 -3.9796 1.00000 140 -3.9660 1.00000 141 -3.9575 1.00000 142 -3.9486 1.00000 143 -3.9184 1.00000 144 -3.8915 1.00000 145 -3.8510 1.00000 146 -3.7941 1.00000 147 -3.7907 1.00000 148 -3.7778 1.00000 149 -3.7724 1.00000 150 -3.7670 1.00000 151 -3.7600 1.00000 152 -3.7355 1.00000 153 -3.7106 1.00000 154 -3.6903 1.00000 155 -3.6759 1.00000 156 -3.6532 1.00000 157 -3.6495 1.00000 158 -3.6351 1.00000 159 -3.6187 1.00000 160 -3.6019 1.00000 161 -3.5757 1.00000 162 -3.5663 1.00000 163 -3.5639 1.00000 164 -3.5555 1.00000 165 -3.5487 1.00000 166 -3.5282 1.00000 167 -3.5116 1.00000 168 -3.5044 1.00000 169 -3.4862 1.00000 170 -3.4530 1.00000 171 -3.4394 1.00000 172 -3.4373 1.00000 173 -3.4191 1.00000 174 -3.4078 1.00000 175 -3.4020 1.00000 176 -3.3907 1.00000 177 -3.3787 1.00000 178 -3.3686 1.00000 179 -3.3611 1.00000 180 -3.3454 1.00000 181 -3.3108 1.00000 182 -3.2819 1.00000 183 -3.2810 1.00000 184 -3.2608 1.00000 185 -3.2511 1.00000 186 -3.2464 1.00000 187 -3.2385 1.00000 188 -3.2246 1.00000 189 -3.2116 1.00000 190 -3.2054 1.00000 191 -3.2010 1.00000 192 -3.1965 1.00000 193 -3.1795 1.00000 194 -3.1716 1.00000 195 -3.1647 1.00000 196 -3.1586 1.00000 197 -3.1003 1.00000 198 -3.0931 1.00000 199 -3.0231 1.00000 200 -3.0133 1.00000 201 -2.9889 1.00000 202 -2.9401 1.00000 203 -2.9113 1.00000 204 -2.9057 1.00000 205 -2.9029 1.00000 206 -2.8883 1.00000 207 -2.8762 1.00000 208 -2.8132 1.00000 209 -2.7894 1.00000 210 -2.7844 1.00000 211 -2.7812 1.00000 212 -2.7745 1.00000 213 -2.7592 1.00000 214 -2.6393 1.00000 215 -2.6267 1.00000 216 -2.6179 1.00000 217 -2.6116 1.00000 218 -2.6053 1.00000 219 -2.5891 1.00000 220 -2.5619 1.00000 221 -2.4609 1.00000 222 -2.4481 1.00000 223 -2.4470 1.00000 224 -2.4458 1.00000 225 -2.4375 1.00000 226 -2.4349 1.00000 227 -2.4310 1.00000 228 -2.4252 1.00000 229 -2.4080 1.00000 230 -2.4071 1.00000 231 -2.3962 1.00000 232 -2.3709 1.00000 233 -2.3506 1.00000 234 -2.3424 1.00000 235 -2.3302 1.00000 236 -2.3260 1.00000 237 -2.2462 1.00000 238 -2.2433 1.00000 239 -2.2254 1.00000 240 -2.2197 1.00000 241 -2.2061 1.00000 242 -2.1823 1.00000 243 -2.1698 1.00000 244 -2.1254 1.00000 245 -2.0739 1.00000 246 -2.0584 1.00000 247 -2.0340 1.00000 248 -2.0058 1.00000 249 -1.9946 1.00000 250 -1.9832 1.00000 251 -1.9669 1.00000 252 -1.9538 1.00000 253 -1.8765 1.00000 254 -1.8641 1.00000 255 -1.8531 1.00000 256 -1.8201 1.00000 257 -1.7792 1.00000 258 -1.7775 1.00000 259 -1.6846 1.00000 260 -1.6716 1.00000 261 -1.6643 1.00000 262 -1.6457 1.00000 263 -1.6406 1.00000 264 -1.6278 1.00000 265 -1.6233 1.00000 266 -1.5821 1.00000 267 -1.5686 1.00000 268 -1.5031 1.00000 269 -1.4801 1.00000 270 -1.4641 1.00000 271 -1.4616 1.00000 272 -1.4551 1.00000 273 -1.4443 1.00000 274 -1.4119 1.00000 275 -1.3954 1.00000 276 -1.3859 1.00000 277 -1.3783 1.00000 278 -1.3739 1.00000 279 -1.3690 1.00000 280 -1.3580 1.00000 281 -1.3389 1.00000 282 -1.3321 1.00000 283 -1.3166 1.00000 284 -1.2890 1.00000 285 -1.2788 1.00000 286 -1.2526 1.00000 287 -1.2453 1.00000 288 -1.2210 1.00000 289 -1.2092 1.00000 290 -1.1740 1.00000 291 -1.1676 1.00000 292 -1.1243 1.00000 293 -1.1102 1.00000 294 -1.1084 1.00000 295 -1.1043 1.00000 296 -1.0960 1.00000 297 -1.0677 1.00000 298 -0.9475 1.00000 299 -0.9426 1.00000 300 -0.9036 1.00000 301 -0.8927 1.00000 302 -0.8839 1.00000 303 -0.8791 1.00000 304 -0.8529 1.00000 305 -0.8333 1.00000 306 -0.8212 1.00000 307 -0.7775 1.00000 308 -0.7667 1.00000 309 -0.7499 1.00000 310 -0.7197 1.00000 311 -0.7038 1.00000 312 -0.6998 1.00000 313 -0.6905 1.00000 314 -0.6510 1.00000 315 -0.6405 1.00000 316 -0.6359 1.00000 317 -0.5972 1.00000 318 -0.5858 1.00000 319 -0.5783 1.00000 320 -0.5688 1.00000 321 -0.5245 1.00000 322 -0.5173 1.00000 323 -0.4863 1.00000 324 -0.4830 1.00000 325 -0.4638 1.00000 326 -0.4589 1.00000 327 -0.4550 1.00000 328 -0.4422 1.00001 329 -0.4391 1.00002 330 -0.4106 1.00043 331 -0.4026 1.00092 332 -0.3932 1.00209 333 -0.3924 1.00223 334 -0.3880 1.00318 335 -0.3743 1.00836 336 -0.3656 1.01400 337 -0.2843 0.65384 338 -0.2678 0.37907 339 -0.2624 0.29379 340 -0.2582 0.23184 341 -0.2099 -0.03463 342 -0.2050 -0.03174 343 -0.1991 -0.02678 344 -0.1909 -0.01932 345 -0.1888 -0.01744 346 -0.1848 -0.01423 347 -0.1601 -0.00271 348 -0.1573 -0.00215 349 -0.0377 -0.00000 350 -0.0007 -0.00000 351 0.0022 -0.00000 352 0.0290 -0.00000 353 0.0318 -0.00000 354 0.0590 -0.00000 355 0.0631 -0.00000 356 0.0745 -0.00000 357 0.2741 -0.00000 358 0.3810 -0.00000 359 0.4009 -0.00000 360 0.4036 -0.00000 361 0.5019 -0.00000 362 0.5390 -0.00000 363 0.5827 -0.00000 364 0.5921 -0.00000 365 0.6442 -0.00000 366 1.2207 0.00000 367 1.3368 0.00000 368 1.3451 0.00000 369 1.4329 0.00000 370 1.5054 0.00000 371 1.6054 0.00000 372 1.6370 0.00000 373 1.7073 0.00000 374 1.7114 0.00000 375 1.8107 0.00000 376 1.8551 0.00000 377 1.8949 0.00000 378 2.0450 0.00000 379 2.0497 0.00000 380 2.2228 0.00000 381 2.2342 0.00000 382 2.6752 0.00000 383 2.7098 0.00000 384 2.7293 0.00000 385 2.7654 0.00000 386 2.9429 0.00000 387 3.0144 0.00000 388 3.2544 0.00000 389 3.2579 0.00000 390 3.2817 0.00000 391 3.3129 0.00000 392 3.7011 0.00000 393 3.7560 0.00000 394 3.9070 0.00000 395 3.9284 0.00000 396 3.9856 0.00000 397 4.0333 0.00000 398 4.0544 0.00000 399 4.1785 0.00000 400 4.2028 0.00000 401 4.8419 0.00000 402 4.9803 0.00000 403 4.9906 0.00000 404 5.1107 0.00000 405 5.1943 0.00000 406 5.2695 0.00000 407 5.3389 0.00000 408 5.3724 0.00000 409 5.3868 0.00000 410 5.4059 0.00000 411 5.4696 0.00000 412 5.5778 0.00000 413 5.6774 0.00000 414 5.6900 0.00000 415 5.7157 0.00000 416 5.7945 0.00000 417 5.8622 0.00000 418 5.8811 0.00000 419 5.9079 0.00000 420 5.9237 0.00000 421 5.9252 0.00000 422 5.9412 0.00000 423 5.9820 0.00000 424 6.0057 0.00000 425 6.0220 0.00000 426 6.1445 0.00000 427 6.2767 0.00000 428 6.2942 0.00000 429 6.3819 0.00000 430 6.4770 0.00000 431 6.5213 0.00000 432 6.5976 0.00000 433 6.6529 0.00000 434 6.6705 0.00000 435 6.7133 0.00000 436 6.7311 0.00000 437 6.7591 0.00000 438 6.7809 0.00000 439 6.7952 0.00000 440 6.8680 0.00000 441 6.8889 0.00000 442 6.9019 0.00000 443 6.9440 0.00000 444 6.9916 0.00000 445 7.0597 0.00000 446 7.1651 0.00000 447 7.2733 0.00000 448 7.3410 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2242 1.00000 2 -21.2539 1.00000 3 -20.8922 1.00000 4 -20.2308 1.00000 5 -10.6826 1.00000 6 -9.8326 1.00000 7 -9.6291 1.00000 8 -8.9532 1.00000 9 -8.7140 1.00000 10 -8.3436 1.00000 11 -8.3417 1.00000 12 -8.2737 1.00000 13 -7.6378 1.00000 14 -7.4550 1.00000 15 -7.4526 1.00000 16 -7.3237 1.00000 17 -7.2006 1.00000 18 -7.1293 1.00000 19 -7.1205 1.00000 20 -7.1148 1.00000 21 -7.1105 1.00000 22 -7.0190 1.00000 23 -6.9364 1.00000 24 -6.9336 1.00000 25 -6.8812 1.00000 26 -6.7796 1.00000 27 -6.7789 1.00000 28 -6.7425 1.00000 29 -6.7140 1.00000 30 -6.7129 1.00000 31 -6.6127 1.00000 32 -6.6051 1.00000 33 -6.5739 1.00000 34 -6.4975 1.00000 35 -6.4965 1.00000 36 -6.4852 1.00000 37 -6.3938 1.00000 38 -6.3789 1.00000 39 -6.3780 1.00000 40 -6.3535 1.00000 41 -6.3501 1.00000 42 -6.3131 1.00000 43 -6.2516 1.00000 44 -6.2417 1.00000 45 -6.2380 1.00000 46 -6.2228 1.00000 47 -6.1834 1.00000 48 -6.1418 1.00000 49 -6.1310 1.00000 50 -6.0718 1.00000 51 -6.0680 1.00000 52 -6.0449 1.00000 53 -6.0379 1.00000 54 -6.0203 1.00000 55 -6.0111 1.00000 56 -5.9987 1.00000 57 -5.9887 1.00000 58 -5.9796 1.00000 59 -5.9764 1.00000 60 -5.9719 1.00000 61 -5.9621 1.00000 62 -5.9594 1.00000 63 -5.9557 1.00000 64 -5.8844 1.00000 65 -5.8755 1.00000 66 -5.8087 1.00000 67 -5.8059 1.00000 68 -5.7437 1.00000 69 -5.7223 1.00000 70 -5.7088 1.00000 71 -5.6397 1.00000 72 -5.6317 1.00000 73 -5.6203 1.00000 74 -5.6154 1.00000 75 -5.5525 1.00000 76 -5.5478 1.00000 77 -5.4842 1.00000 78 -5.4266 1.00000 79 -5.4127 1.00000 80 -5.3345 1.00000 81 -5.3085 1.00000 82 -5.2738 1.00000 83 -5.2472 1.00000 84 -5.2372 1.00000 85 -5.1982 1.00000 86 -5.1879 1.00000 87 -5.1516 1.00000 88 -5.0980 1.00000 89 -5.0887 1.00000 90 -5.0719 1.00000 91 -5.0624 1.00000 92 -5.0287 1.00000 93 -5.0257 1.00000 94 -5.0016 1.00000 95 -4.9938 1.00000 96 -4.9558 1.00000 97 -4.9052 1.00000 98 -4.9008 1.00000 99 -4.8466 1.00000 100 -4.8397 1.00000 101 -4.8000 1.00000 102 -4.7987 1.00000 103 -4.7766 1.00000 104 -4.7654 1.00000 105 -4.7630 1.00000 106 -4.7248 1.00000 107 -4.7229 1.00000 108 -4.6498 1.00000 109 -4.6443 1.00000 110 -4.6138 1.00000 111 -4.6094 1.00000 112 -4.5830 1.00000 113 -4.5722 1.00000 114 -4.5299 1.00000 115 -4.5268 1.00000 116 -4.4950 1.00000 117 -4.3956 1.00000 118 -4.3885 1.00000 119 -4.3850 1.00000 120 -4.3519 1.00000 121 -4.3455 1.00000 122 -4.2907 1.00000 123 -4.2723 1.00000 124 -4.2146 1.00000 125 -4.1942 1.00000 126 -4.1865 1.00000 127 -4.1834 1.00000 128 -4.1542 1.00000 129 -4.1493 1.00000 130 -4.1085 1.00000 131 -4.0919 1.00000 132 -4.0779 1.00000 133 -4.0761 1.00000 134 -4.0671 1.00000 135 -4.0471 1.00000 136 -4.0281 1.00000 137 -4.0073 1.00000 138 -3.9969 1.00000 139 -3.9790 1.00000 140 -3.9600 1.00000 141 -3.9555 1.00000 142 -3.9387 1.00000 143 -3.9101 1.00000 144 -3.8892 1.00000 145 -3.8542 1.00000 146 -3.7921 1.00000 147 -3.7843 1.00000 148 -3.7800 1.00000 149 -3.7768 1.00000 150 -3.7669 1.00000 151 -3.7607 1.00000 152 -3.7355 1.00000 153 -3.7166 1.00000 154 -3.6903 1.00000 155 -3.6781 1.00000 156 -3.6528 1.00000 157 -3.6460 1.00000 158 -3.6344 1.00000 159 -3.6221 1.00000 160 -3.5983 1.00000 161 -3.5740 1.00000 162 -3.5648 1.00000 163 -3.5596 1.00000 164 -3.5554 1.00000 165 -3.5421 1.00000 166 -3.5212 1.00000 167 -3.5145 1.00000 168 -3.5039 1.00000 169 -3.4852 1.00000 170 -3.4465 1.00000 171 -3.4434 1.00000 172 -3.4337 1.00000 173 -3.4130 1.00000 174 -3.4035 1.00000 175 -3.4025 1.00000 176 -3.3910 1.00000 177 -3.3797 1.00000 178 -3.3655 1.00000 179 -3.3615 1.00000 180 -3.3465 1.00000 181 -3.3091 1.00000 182 -3.2845 1.00000 183 -3.2770 1.00000 184 -3.2617 1.00000 185 -3.2573 1.00000 186 -3.2471 1.00000 187 -3.2299 1.00000 188 -3.2261 1.00000 189 -3.2150 1.00000 190 -3.2078 1.00000 191 -3.2040 1.00000 192 -3.2022 1.00000 193 -3.1851 1.00000 194 -3.1737 1.00000 195 -3.1631 1.00000 196 -3.1551 1.00000 197 -3.1126 1.00000 198 -3.1005 1.00000 199 -3.0211 1.00000 200 -3.0024 1.00000 201 -2.9868 1.00000 202 -2.9582 1.00000 203 -2.9190 1.00000 204 -2.9070 1.00000 205 -2.9015 1.00000 206 -2.8857 1.00000 207 -2.8753 1.00000 208 -2.8393 1.00000 209 -2.7884 1.00000 210 -2.7847 1.00000 211 -2.7769 1.00000 212 -2.7737 1.00000 213 -2.7365 1.00000 214 -2.6400 1.00000 215 -2.6280 1.00000 216 -2.6197 1.00000 217 -2.6125 1.00000 218 -2.6060 1.00000 219 -2.6022 1.00000 220 -2.5603 1.00000 221 -2.4563 1.00000 222 -2.4525 1.00000 223 -2.4483 1.00000 224 -2.4428 1.00000 225 -2.4382 1.00000 226 -2.4371 1.00000 227 -2.4294 1.00000 228 -2.4257 1.00000 229 -2.4168 1.00000 230 -2.4067 1.00000 231 -2.3861 1.00000 232 -2.3685 1.00000 233 -2.3579 1.00000 234 -2.3424 1.00000 235 -2.3310 1.00000 236 -2.3157 1.00000 237 -2.2440 1.00000 238 -2.2350 1.00000 239 -2.2318 1.00000 240 -2.2284 1.00000 241 -2.2073 1.00000 242 -2.1825 1.00000 243 -2.1658 1.00000 244 -2.1143 1.00000 245 -2.0637 1.00000 246 -2.0561 1.00000 247 -2.0280 1.00000 248 -2.0118 1.00000 249 -2.0007 1.00000 250 -1.9790 1.00000 251 -1.9655 1.00000 252 -1.9590 1.00000 253 -1.8789 1.00000 254 -1.8684 1.00000 255 -1.8485 1.00000 256 -1.8400 1.00000 257 -1.7796 1.00000 258 -1.7751 1.00000 259 -1.6871 1.00000 260 -1.6720 1.00000 261 -1.6681 1.00000 262 -1.6465 1.00000 263 -1.6357 1.00000 264 -1.6276 1.00000 265 -1.6216 1.00000 266 -1.5822 1.00000 267 -1.5626 1.00000 268 -1.4961 1.00000 269 -1.4855 1.00000 270 -1.4627 1.00000 271 -1.4588 1.00000 272 -1.4502 1.00000 273 -1.4412 1.00000 274 -1.4126 1.00000 275 -1.4052 1.00000 276 -1.3827 1.00000 277 -1.3764 1.00000 278 -1.3751 1.00000 279 -1.3696 1.00000 280 -1.3589 1.00000 281 -1.3388 1.00000 282 -1.3320 1.00000 283 -1.3118 1.00000 284 -1.3033 1.00000 285 -1.2742 1.00000 286 -1.2554 1.00000 287 -1.2459 1.00000 288 -1.2226 1.00000 289 -1.2163 1.00000 290 -1.1740 1.00000 291 -1.1677 1.00000 292 -1.1259 1.00000 293 -1.1109 1.00000 294 -1.1090 1.00000 295 -1.0990 1.00000 296 -1.0941 1.00000 297 -1.0721 1.00000 298 -0.9474 1.00000 299 -0.9412 1.00000 300 -0.9042 1.00000 301 -0.8935 1.00000 302 -0.8848 1.00000 303 -0.8763 1.00000 304 -0.8377 1.00000 305 -0.8320 1.00000 306 -0.8253 1.00000 307 -0.7773 1.00000 308 -0.7669 1.00000 309 -0.7522 1.00000 310 -0.7133 1.00000 311 -0.7064 1.00000 312 -0.6994 1.00000 313 -0.6849 1.00000 314 -0.6517 1.00000 315 -0.6399 1.00000 316 -0.6354 1.00000 317 -0.5992 1.00000 318 -0.5825 1.00000 319 -0.5812 1.00000 320 -0.5668 1.00000 321 -0.5244 1.00000 322 -0.5170 1.00000 323 -0.4903 1.00000 324 -0.4830 1.00000 325 -0.4614 1.00000 326 -0.4599 1.00000 327 -0.4528 1.00000 328 -0.4428 1.00001 329 -0.4379 1.00002 330 -0.4111 1.00041 331 -0.4006 1.00110 332 -0.3972 1.00149 333 -0.3921 1.00228 334 -0.3866 1.00353 335 -0.3776 1.00676 336 -0.3642 1.01511 337 -0.2873 0.70073 338 -0.2696 0.40808 339 -0.2633 0.30668 340 -0.2579 0.22820 341 -0.2112 -0.03506 342 -0.2059 -0.03236 343 -0.1996 -0.02728 344 -0.1944 -0.02247 345 -0.1918 -0.02010 346 -0.1830 -0.01293 347 -0.1594 -0.00256 348 -0.1573 -0.00216 349 -0.0312 -0.00000 350 -0.0076 -0.00000 351 0.0031 -0.00000 352 0.0329 -0.00000 353 0.0352 -0.00000 354 0.0605 -0.00000 355 0.0649 -0.00000 356 0.0752 -0.00000 357 0.2716 -0.00000 358 0.3814 -0.00000 359 0.4014 -0.00000 360 0.4041 -0.00000 361 0.5097 -0.00000 362 0.5336 -0.00000 363 0.5849 -0.00000 364 0.5950 -0.00000 365 0.6469 -0.00000 366 1.2216 0.00000 367 1.3375 0.00000 368 1.3426 0.00000 369 1.4382 0.00000 370 1.5104 0.00000 371 1.6087 0.00000 372 1.6369 0.00000 373 1.7079 0.00000 374 1.7095 0.00000 375 1.7832 0.00000 376 1.8516 0.00000 377 1.9175 0.00000 378 2.0364 0.00000 379 2.0499 0.00000 380 2.2208 0.00000 381 2.2298 0.00000 382 2.6836 0.00000 383 2.7091 0.00000 384 2.7274 0.00000 385 2.7617 0.00000 386 2.9385 0.00000 387 3.0095 0.00000 388 3.2559 0.00000 389 3.2571 0.00000 390 3.2755 0.00000 391 3.3181 0.00000 392 3.7179 0.00000 393 3.7363 0.00000 394 3.9042 0.00000 395 3.9314 0.00000 396 3.9899 0.00000 397 4.0316 0.00000 398 4.0548 0.00000 399 4.1861 0.00000 400 4.2020 0.00000 401 4.8613 0.00000 402 4.9823 0.00000 403 4.9920 0.00000 404 5.1092 0.00000 405 5.2056 0.00000 406 5.2348 0.00000 407 5.3304 0.00000 408 5.3696 0.00000 409 5.3871 0.00000 410 5.4097 0.00000 411 5.4637 0.00000 412 5.5908 0.00000 413 5.6742 0.00000 414 5.6878 0.00000 415 5.7065 0.00000 416 5.7694 0.00000 417 5.8700 0.00000 418 5.8882 0.00000 419 5.9029 0.00000 420 5.9239 0.00000 421 5.9257 0.00000 422 5.9332 0.00000 423 5.9832 0.00000 424 6.0282 0.00000 425 6.0774 0.00000 426 6.1224 0.00000 427 6.2738 0.00000 428 6.2964 0.00000 429 6.3948 0.00000 430 6.5113 0.00000 431 6.5514 0.00000 432 6.5701 0.00000 433 6.6199 0.00000 434 6.6712 0.00000 435 6.6978 0.00000 436 6.7245 0.00000 437 6.7404 0.00000 438 6.7752 0.00000 439 6.8061 0.00000 440 6.8497 0.00000 441 6.8825 0.00000 442 6.9225 0.00000 443 6.9800 0.00000 444 7.0149 0.00000 445 7.0668 0.00000 446 7.1734 0.00000 447 7.2599 0.00000 448 7.8331 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2242 1.00000 2 -21.2539 1.00000 3 -20.8921 1.00000 4 -20.2308 1.00000 5 -10.6827 1.00000 6 -9.8329 1.00000 7 -9.6291 1.00000 8 -8.9542 1.00000 9 -8.7130 1.00000 10 -8.3433 1.00000 11 -8.3416 1.00000 12 -8.2736 1.00000 13 -7.6384 1.00000 14 -7.4531 1.00000 15 -7.4513 1.00000 16 -7.3294 1.00000 17 -7.1965 1.00000 18 -7.1292 1.00000 19 -7.1203 1.00000 20 -7.1171 1.00000 21 -7.1080 1.00000 22 -7.0252 1.00000 23 -6.9367 1.00000 24 -6.9345 1.00000 25 -6.8810 1.00000 26 -6.7807 1.00000 27 -6.7783 1.00000 28 -6.7388 1.00000 29 -6.7125 1.00000 30 -6.7112 1.00000 31 -6.6129 1.00000 32 -6.6093 1.00000 33 -6.5729 1.00000 34 -6.4996 1.00000 35 -6.4973 1.00000 36 -6.4847 1.00000 37 -6.3894 1.00000 38 -6.3822 1.00000 39 -6.3794 1.00000 40 -6.3541 1.00000 41 -6.3494 1.00000 42 -6.3113 1.00000 43 -6.2515 1.00000 44 -6.2430 1.00000 45 -6.2398 1.00000 46 -6.2225 1.00000 47 -6.1807 1.00000 48 -6.1437 1.00000 49 -6.1291 1.00000 50 -6.0649 1.00000 51 -6.0645 1.00000 52 -6.0453 1.00000 53 -6.0356 1.00000 54 -6.0213 1.00000 55 -6.0141 1.00000 56 -5.9937 1.00000 57 -5.9872 1.00000 58 -5.9777 1.00000 59 -5.9733 1.00000 60 -5.9725 1.00000 61 -5.9618 1.00000 62 -5.9605 1.00000 63 -5.9577 1.00000 64 -5.8831 1.00000 65 -5.8799 1.00000 66 -5.8093 1.00000 67 -5.8060 1.00000 68 -5.7440 1.00000 69 -5.7233 1.00000 70 -5.7090 1.00000 71 -5.6431 1.00000 72 -5.6286 1.00000 73 -5.6221 1.00000 74 -5.6161 1.00000 75 -5.5530 1.00000 76 -5.5505 1.00000 77 -5.4820 1.00000 78 -5.4291 1.00000 79 -5.4180 1.00000 80 -5.3331 1.00000 81 -5.2961 1.00000 82 -5.2736 1.00000 83 -5.2463 1.00000 84 -5.2321 1.00000 85 -5.1950 1.00000 86 -5.1857 1.00000 87 -5.1638 1.00000 88 -5.0968 1.00000 89 -5.0861 1.00000 90 -5.0768 1.00000 91 -5.0607 1.00000 92 -5.0336 1.00000 93 -5.0243 1.00000 94 -4.9996 1.00000 95 -4.9921 1.00000 96 -4.9663 1.00000 97 -4.9077 1.00000 98 -4.8996 1.00000 99 -4.8479 1.00000 100 -4.8353 1.00000 101 -4.7997 1.00000 102 -4.7949 1.00000 103 -4.7758 1.00000 104 -4.7658 1.00000 105 -4.7583 1.00000 106 -4.7282 1.00000 107 -4.7258 1.00000 108 -4.6494 1.00000 109 -4.6431 1.00000 110 -4.6170 1.00000 111 -4.6126 1.00000 112 -4.5832 1.00000 113 -4.5669 1.00000 114 -4.5305 1.00000 115 -4.5275 1.00000 116 -4.4943 1.00000 117 -4.3965 1.00000 118 -4.3928 1.00000 119 -4.3892 1.00000 120 -4.3509 1.00000 121 -4.3417 1.00000 122 -4.2908 1.00000 123 -4.2724 1.00000 124 -4.2175 1.00000 125 -4.1952 1.00000 126 -4.1836 1.00000 127 -4.1731 1.00000 128 -4.1552 1.00000 129 -4.1467 1.00000 130 -4.1033 1.00000 131 -4.0813 1.00000 132 -4.0775 1.00000 133 -4.0712 1.00000 134 -4.0627 1.00000 135 -4.0544 1.00000 136 -4.0154 1.00000 137 -4.0060 1.00000 138 -3.9999 1.00000 139 -3.9862 1.00000 140 -3.9655 1.00000 141 -3.9627 1.00000 142 -3.9468 1.00000 143 -3.9108 1.00000 144 -3.8926 1.00000 145 -3.8619 1.00000 146 -3.7915 1.00000 147 -3.7816 1.00000 148 -3.7758 1.00000 149 -3.7716 1.00000 150 -3.7655 1.00000 151 -3.7597 1.00000 152 -3.7350 1.00000 153 -3.6968 1.00000 154 -3.6904 1.00000 155 -3.6754 1.00000 156 -3.6566 1.00000 157 -3.6532 1.00000 158 -3.6212 1.00000 159 -3.6159 1.00000 160 -3.6087 1.00000 161 -3.5847 1.00000 162 -3.5742 1.00000 163 -3.5667 1.00000 164 -3.5607 1.00000 165 -3.5532 1.00000 166 -3.5282 1.00000 167 -3.5224 1.00000 168 -3.5044 1.00000 169 -3.4982 1.00000 170 -3.4520 1.00000 171 -3.4437 1.00000 172 -3.4310 1.00000 173 -3.4234 1.00000 174 -3.4176 1.00000 175 -3.4008 1.00000 176 -3.3949 1.00000 177 -3.3858 1.00000 178 -3.3720 1.00000 179 -3.3620 1.00000 180 -3.3548 1.00000 181 -3.3013 1.00000 182 -3.2904 1.00000 183 -3.2819 1.00000 184 -3.2603 1.00000 185 -3.2510 1.00000 186 -3.2463 1.00000 187 -3.2324 1.00000 188 -3.2106 1.00000 189 -3.2082 1.00000 190 -3.2037 1.00000 191 -3.1900 1.00000 192 -3.1853 1.00000 193 -3.1807 1.00000 194 -3.1741 1.00000 195 -3.1645 1.00000 196 -3.1488 1.00000 197 -3.1039 1.00000 198 -3.0968 1.00000 199 -3.0115 1.00000 200 -3.0059 1.00000 201 -2.9911 1.00000 202 -2.9443 1.00000 203 -2.9149 1.00000 204 -2.9086 1.00000 205 -2.8977 1.00000 206 -2.8913 1.00000 207 -2.8831 1.00000 208 -2.8325 1.00000 209 -2.7950 1.00000 210 -2.7878 1.00000 211 -2.7806 1.00000 212 -2.7730 1.00000 213 -2.7459 1.00000 214 -2.6424 1.00000 215 -2.6296 1.00000 216 -2.6210 1.00000 217 -2.6117 1.00000 218 -2.6054 1.00000 219 -2.5852 1.00000 220 -2.5664 1.00000 221 -2.4565 1.00000 222 -2.4518 1.00000 223 -2.4500 1.00000 224 -2.4455 1.00000 225 -2.4392 1.00000 226 -2.4340 1.00000 227 -2.4291 1.00000 228 -2.4244 1.00000 229 -2.4174 1.00000 230 -2.4100 1.00000 231 -2.3889 1.00000 232 -2.3713 1.00000 233 -2.3570 1.00000 234 -2.3353 1.00000 235 -2.3303 1.00000 236 -2.3145 1.00000 237 -2.2504 1.00000 238 -2.2414 1.00000 239 -2.2352 1.00000 240 -2.2215 1.00000 241 -2.1925 1.00000 242 -2.1789 1.00000 243 -2.1607 1.00000 244 -2.1236 1.00000 245 -2.0676 1.00000 246 -2.0569 1.00000 247 -2.0258 1.00000 248 -2.0142 1.00000 249 -1.9880 1.00000 250 -1.9771 1.00000 251 -1.9722 1.00000 252 -1.9595 1.00000 253 -1.8771 1.00000 254 -1.8694 1.00000 255 -1.8432 1.00000 256 -1.8407 1.00000 257 -1.7770 1.00000 258 -1.7743 1.00000 259 -1.6852 1.00000 260 -1.6766 1.00000 261 -1.6724 1.00000 262 -1.6440 1.00000 263 -1.6428 1.00000 264 -1.6264 1.00000 265 -1.6177 1.00000 266 -1.5829 1.00000 267 -1.5618 1.00000 268 -1.4944 1.00000 269 -1.4778 1.00000 270 -1.4676 1.00000 271 -1.4613 1.00000 272 -1.4557 1.00000 273 -1.4471 1.00000 274 -1.4066 1.00000 275 -1.4039 1.00000 276 -1.3879 1.00000 277 -1.3770 1.00000 278 -1.3737 1.00000 279 -1.3638 1.00000 280 -1.3610 1.00000 281 -1.3363 1.00000 282 -1.3316 1.00000 283 -1.3184 1.00000 284 -1.2992 1.00000 285 -1.2741 1.00000 286 -1.2600 1.00000 287 -1.2444 1.00000 288 -1.2239 1.00000 289 -1.2058 1.00000 290 -1.1712 1.00000 291 -1.1685 1.00000 292 -1.1232 1.00000 293 -1.1109 1.00000 294 -1.1075 1.00000 295 -1.1013 1.00000 296 -1.0948 1.00000 297 -1.0766 1.00000 298 -0.9448 1.00000 299 -0.9385 1.00000 300 -0.9193 1.00000 301 -0.8958 1.00000 302 -0.8864 1.00000 303 -0.8794 1.00000 304 -0.8413 1.00000 305 -0.8346 1.00000 306 -0.8207 1.00000 307 -0.7797 1.00000 308 -0.7682 1.00000 309 -0.7466 1.00000 310 -0.7192 1.00000 311 -0.7037 1.00000 312 -0.7021 1.00000 313 -0.6834 1.00000 314 -0.6521 1.00000 315 -0.6391 1.00000 316 -0.6371 1.00000 317 -0.5961 1.00000 318 -0.5845 1.00000 319 -0.5784 1.00000 320 -0.5717 1.00000 321 -0.5277 1.00000 322 -0.5176 1.00000 323 -0.4855 1.00000 324 -0.4834 1.00000 325 -0.4659 1.00000 326 -0.4602 1.00000 327 -0.4539 1.00000 328 -0.4471 1.00001 329 -0.4398 1.00002 330 -0.4081 1.00054 331 -0.4013 1.00103 332 -0.3938 1.00199 333 -0.3916 1.00237 334 -0.3796 1.00590 335 -0.3693 1.01138 336 -0.3628 1.01620 337 -0.2786 0.56084 338 -0.2629 0.30037 339 -0.2610 0.27216 340 -0.2525 0.15758 341 -0.2056 -0.03216 342 -0.2008 -0.02834 343 -0.1934 -0.02159 344 -0.1903 -0.01875 345 -0.1880 -0.01682 346 -0.1863 -0.01541 347 -0.1591 -0.00250 348 -0.1571 -0.00213 349 -0.0200 -0.00000 350 -0.0061 -0.00000 351 0.0029 -0.00000 352 0.0234 -0.00000 353 0.0240 -0.00000 354 0.0563 -0.00000 355 0.0591 -0.00000 356 0.0749 -0.00000 357 0.2698 -0.00000 358 0.3861 -0.00000 359 0.4019 -0.00000 360 0.4021 -0.00000 361 0.5033 -0.00000 362 0.5309 -0.00000 363 0.5856 -0.00000 364 0.5904 -0.00000 365 0.6469 -0.00000 366 1.2198 0.00000 367 1.3399 0.00000 368 1.3457 0.00000 369 1.4352 0.00000 370 1.4933 0.00000 371 1.6031 0.00000 372 1.6465 0.00000 373 1.7071 0.00000 374 1.7101 0.00000 375 1.7787 0.00000 376 1.8712 0.00000 377 1.9255 0.00000 378 2.0346 0.00000 379 2.0417 0.00000 380 2.2176 0.00000 381 2.2275 0.00000 382 2.6872 0.00000 383 2.7146 0.00000 384 2.7337 0.00000 385 2.7502 0.00000 386 2.9295 0.00000 387 3.0034 0.00000 388 3.2550 0.00000 389 3.2602 0.00000 390 3.2829 0.00000 391 3.3125 0.00000 392 3.7095 0.00000 393 3.7467 0.00000 394 3.8913 0.00000 395 3.9479 0.00000 396 3.9785 0.00000 397 4.0325 0.00000 398 4.0423 0.00000 399 4.1827 0.00000 400 4.2067 0.00000 401 4.8376 0.00000 402 4.9722 0.00000 403 4.9927 0.00000 404 5.1174 0.00000 405 5.2013 0.00000 406 5.2884 0.00000 407 5.3276 0.00000 408 5.3773 0.00000 409 5.3926 0.00000 410 5.4239 0.00000 411 5.4727 0.00000 412 5.5451 0.00000 413 5.6567 0.00000 414 5.6935 0.00000 415 5.7386 0.00000 416 5.8008 0.00000 417 5.8627 0.00000 418 5.8775 0.00000 419 5.9039 0.00000 420 5.9196 0.00000 421 5.9262 0.00000 422 5.9374 0.00000 423 5.9755 0.00000 424 5.9919 0.00000 425 6.0350 0.00000 426 6.1440 0.00000 427 6.2467 0.00000 428 6.3031 0.00000 429 6.4101 0.00000 430 6.5082 0.00000 431 6.5224 0.00000 432 6.6268 0.00000 433 6.6492 0.00000 434 6.6649 0.00000 435 6.7051 0.00000 436 6.7170 0.00000 437 6.7494 0.00000 438 6.7594 0.00000 439 6.7957 0.00000 440 6.8500 0.00000 441 6.8734 0.00000 442 6.8836 0.00000 443 6.9906 0.00000 444 7.0316 0.00000 445 7.1227 0.00000 446 7.1882 0.00000 447 7.2835 0.00000 448 7.5492 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2242 1.00000 2 -21.2540 1.00000 3 -20.8922 1.00000 4 -20.2308 1.00000 5 -10.6826 1.00000 6 -9.8304 1.00000 7 -9.1743 1.00000 8 -9.1670 1.00000 9 -9.1625 1.00000 10 -8.7131 1.00000 11 -7.8377 1.00000 12 -7.8278 1.00000 13 -7.8216 1.00000 14 -7.4730 1.00000 15 -7.4699 1.00000 16 -7.4674 1.00000 17 -7.1004 1.00000 18 -7.0027 1.00000 19 -7.0020 1.00000 20 -6.9963 1.00000 21 -6.9914 1.00000 22 -6.9888 1.00000 23 -6.9859 1.00000 24 -6.7270 1.00000 25 -6.7107 1.00000 26 -6.7040 1.00000 27 -6.6947 1.00000 28 -6.6930 1.00000 29 -6.6847 1.00000 30 -6.6382 1.00000 31 -6.6357 1.00000 32 -6.6332 1.00000 33 -6.6305 1.00000 34 -6.6278 1.00000 35 -6.6261 1.00000 36 -6.4988 1.00000 37 -6.4943 1.00000 38 -6.4860 1.00000 39 -6.4851 1.00000 40 -6.4793 1.00000 41 -6.4764 1.00000 42 -6.4366 1.00000 43 -6.4328 1.00000 44 -6.4280 1.00000 45 -6.3083 1.00000 46 -6.2488 1.00000 47 -6.1910 1.00000 48 -6.1900 1.00000 49 -6.1861 1.00000 50 -6.1851 1.00000 51 -6.1834 1.00000 52 -6.1821 1.00000 53 -6.0678 1.00000 54 -6.0611 1.00000 55 -6.0571 1.00000 56 -6.0111 1.00000 57 -5.9963 1.00000 58 -5.9894 1.00000 59 -5.9882 1.00000 60 -5.9839 1.00000 61 -5.9807 1.00000 62 -5.7269 1.00000 63 -5.7101 1.00000 64 -5.7056 1.00000 65 -5.6938 1.00000 66 -5.6877 1.00000 67 -5.6847 1.00000 68 -5.6809 1.00000 69 -5.6799 1.00000 70 -5.6736 1.00000 71 -5.6568 1.00000 72 -5.6451 1.00000 73 -5.6425 1.00000 74 -5.5731 1.00000 75 -5.5531 1.00000 76 -5.5484 1.00000 77 -5.5413 1.00000 78 -5.5392 1.00000 79 -5.5356 1.00000 80 -5.4591 1.00000 81 -5.4369 1.00000 82 -5.4167 1.00000 83 -5.3786 1.00000 84 -5.2835 1.00000 85 -5.2043 1.00000 86 -5.1979 1.00000 87 -5.1763 1.00000 88 -5.0774 1.00000 89 -5.0718 1.00000 90 -5.0677 1.00000 91 -5.0638 1.00000 92 -5.0603 1.00000 93 -5.0512 1.00000 94 -5.0422 1.00000 95 -5.0387 1.00000 96 -5.0346 1.00000 97 -5.0296 1.00000 98 -5.0000 1.00000 99 -4.9227 1.00000 100 -4.9207 1.00000 101 -4.9177 1.00000 102 -4.8126 1.00000 103 -4.7355 1.00000 104 -4.7315 1.00000 105 -4.7196 1.00000 106 -4.7166 1.00000 107 -4.7124 1.00000 108 -4.7051 1.00000 109 -4.6962 1.00000 110 -4.5785 1.00000 111 -4.5740 1.00000 112 -4.5705 1.00000 113 -4.4659 1.00000 114 -4.4571 1.00000 115 -4.4487 1.00000 116 -4.3636 1.00000 117 -4.3562 1.00000 118 -4.3474 1.00000 119 -4.3449 1.00000 120 -4.3397 1.00000 121 -4.3358 1.00000 122 -4.3311 1.00000 123 -4.3278 1.00000 124 -4.3251 1.00000 125 -4.3207 1.00000 126 -4.3172 1.00000 127 -4.3068 1.00000 128 -4.1368 1.00000 129 -4.0514 1.00000 130 -4.0492 1.00000 131 -4.0383 1.00000 132 -4.0251 1.00000 133 -4.0146 1.00000 134 -4.0107 1.00000 135 -4.0073 1.00000 136 -4.0000 1.00000 137 -3.9588 1.00000 138 -3.9521 1.00000 139 -3.9132 1.00000 140 -3.8860 1.00000 141 -3.8799 1.00000 142 -3.8744 1.00000 143 -3.8636 1.00000 144 -3.8607 1.00000 145 -3.8494 1.00000 146 -3.7993 1.00000 147 -3.7795 1.00000 148 -3.7698 1.00000 149 -3.7643 1.00000 150 -3.7618 1.00000 151 -3.7591 1.00000 152 -3.7525 1.00000 153 -3.7394 1.00000 154 -3.7317 1.00000 155 -3.7098 1.00000 156 -3.6982 1.00000 157 -3.6909 1.00000 158 -3.6853 1.00000 159 -3.6739 1.00000 160 -3.6502 1.00000 161 -3.6419 1.00000 162 -3.6213 1.00000 163 -3.6101 1.00000 164 -3.5751 1.00000 165 -3.5580 1.00000 166 -3.5511 1.00000 167 -3.5080 1.00000 168 -3.4861 1.00000 169 -3.4849 1.00000 170 -3.4801 1.00000 171 -3.4746 1.00000 172 -3.4691 1.00000 173 -3.4634 1.00000 174 -3.4608 1.00000 175 -3.4567 1.00000 176 -3.4367 1.00000 177 -3.4263 1.00000 178 -3.4202 1.00000 179 -3.3985 1.00000 180 -3.3879 1.00000 181 -3.3840 1.00000 182 -3.3764 1.00000 183 -3.3371 1.00000 184 -3.3297 1.00000 185 -3.3206 1.00000 186 -3.3007 1.00000 187 -3.2930 1.00000 188 -3.2756 1.00000 189 -3.2318 1.00000 190 -3.2163 1.00000 191 -3.1764 1.00000 192 -3.1561 1.00000 193 -3.1520 1.00000 194 -3.1461 1.00000 195 -3.1361 1.00000 196 -3.0485 1.00000 197 -3.0423 1.00000 198 -3.0377 1.00000 199 -3.0283 1.00000 200 -3.0176 1.00000 201 -3.0064 1.00000 202 -2.9720 1.00000 203 -2.9597 1.00000 204 -2.9284 1.00000 205 -2.8782 1.00000 206 -2.8586 1.00000 207 -2.8566 1.00000 208 -2.8500 1.00000 209 -2.7581 1.00000 210 -2.7444 1.00000 211 -2.7314 1.00000 212 -2.6365 1.00000 213 -2.4905 1.00000 214 -2.4847 1.00000 215 -2.4732 1.00000 216 -2.4094 1.00000 217 -2.3984 1.00000 218 -2.3972 1.00000 219 -2.3920 1.00000 220 -2.3896 1.00000 221 -2.3884 1.00000 222 -2.3639 1.00000 223 -2.3548 1.00000 224 -2.3495 1.00000 225 -2.3224 1.00000 226 -2.3069 1.00000 227 -2.3007 1.00000 228 -2.2874 1.00000 229 -2.2671 1.00000 230 -2.2500 1.00000 231 -2.2481 1.00000 232 -2.2380 1.00000 233 -2.2344 1.00000 234 -2.2307 1.00000 235 -2.2243 1.00000 236 -2.2123 1.00000 237 -2.1942 1.00000 238 -2.1859 1.00000 239 -2.1251 1.00000 240 -2.1205 1.00000 241 -2.1134 1.00000 242 -2.1096 1.00000 243 -2.0989 1.00000 244 -2.0973 1.00000 245 -2.0836 1.00000 246 -2.0464 1.00000 247 -1.9997 1.00000 248 -1.9784 1.00000 249 -1.9721 1.00000 250 -1.9690 1.00000 251 -1.9620 1.00000 252 -1.9476 1.00000 253 -1.9421 1.00000 254 -1.9384 1.00000 255 -1.9249 1.00000 256 -1.9152 1.00000 257 -1.8979 1.00000 258 -1.8793 1.00000 259 -1.8740 1.00000 260 -1.8705 1.00000 261 -1.8421 1.00000 262 -1.6482 1.00000 263 -1.6272 1.00000 264 -1.5703 1.00000 265 -1.5346 1.00000 266 -1.5227 1.00000 267 -1.5148 1.00000 268 -1.4755 1.00000 269 -1.4717 1.00000 270 -1.4660 1.00000 271 -1.4617 1.00000 272 -1.4566 1.00000 273 -1.4426 1.00000 274 -1.3647 1.00000 275 -1.3561 1.00000 276 -1.3472 1.00000 277 -1.2674 1.00000 278 -1.2568 1.00000 279 -1.2540 1.00000 280 -1.2509 1.00000 281 -1.2477 1.00000 282 -1.2455 1.00000 283 -1.2361 1.00000 284 -1.2184 1.00000 285 -1.1946 1.00000 286 -1.1333 1.00000 287 -1.1198 1.00000 288 -1.1040 1.00000 289 -1.0988 1.00000 290 -1.0967 1.00000 291 -1.0918 1.00000 292 -1.0880 1.00000 293 -1.0815 1.00000 294 -1.0776 1.00000 295 -1.0733 1.00000 296 -1.0651 1.00000 297 -1.0561 1.00000 298 -1.0515 1.00000 299 -1.0469 1.00000 300 -1.0403 1.00000 301 -0.9883 1.00000 302 -0.9710 1.00000 303 -0.9391 1.00000 304 -0.8866 1.00000 305 -0.8041 1.00000 306 -0.7961 1.00000 307 -0.7929 1.00000 308 -0.7889 1.00000 309 -0.7804 1.00000 310 -0.7729 1.00000 311 -0.6867 1.00000 312 -0.6814 1.00000 313 -0.6772 1.00000 314 -0.6111 1.00000 315 -0.6052 1.00000 316 -0.6030 1.00000 317 -0.6016 1.00000 318 -0.5947 1.00000 319 -0.5851 1.00000 320 -0.5728 1.00000 321 -0.5677 1.00000 322 -0.5608 1.00000 323 -0.5178 1.00000 324 -0.5032 1.00000 325 -0.5022 1.00000 326 -0.4979 1.00000 327 -0.4965 1.00000 328 -0.4953 1.00000 329 -0.4607 1.00000 330 -0.4551 1.00000 331 -0.4520 1.00000 332 -0.4481 1.00001 333 -0.4431 1.00001 334 -0.4424 1.00001 335 -0.4357 1.00003 336 -0.4335 1.00004 337 -0.4279 1.00007 338 -0.4247 1.00010 339 -0.4186 1.00019 340 -0.4066 1.00063 341 -0.4011 1.00105 342 -0.3815 1.00514 343 -0.3434 1.03289 344 -0.1647 -0.00388 345 -0.1608 -0.00286 346 -0.1553 -0.00183 347 -0.1524 -0.00142 348 -0.1469 -0.00087 349 -0.1420 -0.00055 350 -0.1114 -0.00002 351 -0.1053 -0.00001 352 -0.1014 -0.00001 353 0.1765 -0.00000 354 0.1783 -0.00000 355 0.1857 -0.00000 356 0.1901 -0.00000 357 0.1929 -0.00000 358 0.1958 -0.00000 359 0.4064 -0.00000 360 0.4095 -0.00000 361 0.4167 -0.00000 362 0.4200 -0.00000 363 0.4223 -0.00000 364 0.4253 -0.00000 365 0.5251 -0.00000 366 0.5536 -0.00000 367 0.5710 -0.00000 368 0.9500 -0.00000 369 0.9733 -0.00000 370 1.0474 -0.00000 371 1.4172 0.00000 372 1.4546 0.00000 373 1.4634 0.00000 374 1.4667 0.00000 375 1.4858 0.00000 376 1.5366 0.00000 377 1.8726 0.00000 378 2.4937 0.00000 379 2.5259 0.00000 380 2.5656 0.00000 381 2.6272 0.00000 382 2.6666 0.00000 383 2.7184 0.00000 384 3.0265 0.00000 385 3.0302 0.00000 386 3.0365 0.00000 387 3.4970 0.00000 388 3.5063 0.00000 389 3.5122 0.00000 390 3.6623 0.00000 391 3.7374 0.00000 392 3.7535 0.00000 393 3.7617 0.00000 394 3.7901 0.00000 395 3.8100 0.00000 396 3.9656 0.00000 397 3.9756 0.00000 398 4.0011 0.00000 399 4.3722 0.00000 400 4.3793 0.00000 401 4.3987 0.00000 402 4.6281 0.00000 403 4.6726 0.00000 404 4.6824 0.00000 405 4.8721 0.00000 406 5.1863 0.00000 407 5.2152 0.00000 408 5.2929 0.00000 409 5.3513 0.00000 410 5.4215 0.00000 411 5.4938 0.00000 412 5.6632 0.00000 413 5.6924 0.00000 414 5.7275 0.00000 415 5.7445 0.00000 416 5.8090 0.00000 417 5.8267 0.00000 418 5.8790 0.00000 419 5.9262 0.00000 420 5.9730 0.00000 421 5.9968 0.00000 422 6.1325 0.00000 423 6.1604 0.00000 424 6.2537 0.00000 425 6.3230 0.00000 426 6.3375 0.00000 427 6.3745 0.00000 428 6.3992 0.00000 429 6.4147 0.00000 430 6.4305 0.00000 431 6.4601 0.00000 432 6.5091 0.00000 433 6.5531 0.00000 434 6.5847 0.00000 435 6.6107 0.00000 436 6.6383 0.00000 437 6.7606 0.00000 438 6.8237 0.00000 439 6.9009 0.00000 440 6.9297 0.00000 441 6.9515 0.00000 442 6.9794 0.00000 443 7.3822 0.00000 444 7.4925 0.00000 445 7.5578 0.00000 446 7.5947 0.00000 447 7.7806 0.00000 448 7.8758 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -6.714 0.000 0.000 -0.012 -0.000 -6.810 0.000 0.000 0.000 -6.596 -0.001 0.000 -0.011 0.000 -6.695 -0.001 0.000 -0.001 -6.588 0.000 0.000 0.000 -0.001 -6.688 -0.012 0.000 0.000 -6.597 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.714 -0.000 -0.010 0.000 -6.810 0.000 0.000 -0.012 -0.000 -6.891 0.000 0.000 0.000 -6.695 -0.001 0.000 -0.010 0.000 -6.779 -0.001 0.000 -0.001 -6.688 0.000 0.000 0.000 -0.001 -6.772 -0.012 0.000 0.000 -6.697 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.810 -0.000 -0.010 0.000 0.000 0.000 -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 -6.714 0.000 0.000 -0.012 -0.000 -6.810 0.000 0.000 0.000 -6.596 -0.001 0.000 -0.011 0.000 -6.695 -0.001 0.000 -0.001 -6.588 0.000 0.000 0.000 -0.001 -6.688 -0.012 0.000 0.000 -6.597 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.714 -0.000 -0.010 0.000 -6.810 0.000 0.000 -0.012 -0.000 -6.891 0.000 0.000 0.000 -6.695 -0.001 0.000 -0.010 0.000 -6.779 -0.001 0.000 -0.001 -6.688 0.000 0.000 0.000 -0.001 -6.772 -0.012 0.000 0.000 -6.697 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.810 -0.000 -0.010 0.000 0.000 0.000 -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 3.144 -0.002 0.005 -0.230 -0.002 -2.112 0.001 -0.003 0.049 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000 -0.002 4.049 -0.013 0.002 -0.221 0.001 -2.232 0.006 0.000 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015 0.005 -0.013 4.328 0.011 -0.012 -0.003 0.007 -2.750 -0.006 0.009 0.859 -0.142 0.000 -0.325 -0.000 0.000 -0.230 0.002 0.011 4.016 0.001 0.058 0.000 -0.006 -2.214 0.000 0.005 -0.001 0.000 -0.000 -0.265 -0.000 -0.002 -0.221 -0.012 0.001 3.147 0.001 0.045 0.008 -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 -0.001 -0.002 0.000 -0.001 -0.000 0.050 0.000 0.001 -2.232 0.007 0.000 0.045 -0.001 2.248 -0.002 -0.002 0.074 0.006 -0.001 0.250 0.001 0.000 -0.017 -0.003 0.006 -2.750 -0.006 0.008 0.002 -0.002 2.946 0.003 -0.006 -0.747 0.099 -0.000 0.379 -0.000 0.000 0.049 0.000 -0.006 -2.214 -0.000 0.072 -0.002 0.003 2.241 -0.001 -0.003 0.001 -0.000 -0.000 0.251 0.000 0.001 0.053 0.009 0.000 -2.115 -0.001 0.074 -0.006 -0.001 2.715 0.004 0.000 0.049 -0.001 -0.001 -0.003 0.001 -0.009 0.859 0.005 -0.004 -0.002 0.006 -0.747 -0.003 0.004 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 0.001 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 -0.265 0.000 0.050 0.000 -0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000 0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000 0.003 0.000 0.000 0.015 0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72314 E6 (eV) : -19.9464 E8 (eV) : -17.7767 % E8 : 47.12 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 388950.77084388376.05062************ -409.38336 -177.58401 0.72225 Hartree399167.80830398692.39036************ -274.27571 -170.41777 35.96491 E(xc) -2991.10769 -2991.30593 -3009.97285 -0.51861 -0.17300 -0.15227 Local ************************806240.94326 660.58226 345.58150 -43.09995 n-local 307.91011 306.36078 241.57616 0.58117 2.87396 -0.04562 augment 3336.23352 3336.59431 3450.96820 0.64025 -0.79885 -0.17371 Kinetic 9862.85678 9855.81141 10169.07310 22.10901 -0.67069 7.00328 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69574 -39.62997 -26.73338 0.02357 0.02019 -0.01887 ------------------------------------------------------------------------------------- Total -66.97109 -66.77209 3.88583 -0.24142 -1.16867 0.20001 in kB -34.69485 -34.59175 2.01308 -0.12507 -0.60544 0.10362 external pressure = -22.42 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 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.821E+00 -.105E+00 0.287E+04 0.805E+00 0.132E+00 -.287E+04 0.183E-01 -.279E-01 -.103E+01 0.391E-03 -.345E-03 0.223E-01 0.267E+00 -.975E+00 0.287E+04 -.255E+00 0.962E+00 -.287E+04 -.984E-02 0.106E-01 -.101E+01 -.565E-03 0.747E-03 0.224E-01 -.122E+00 -.958E+00 0.287E+04 0.145E+00 0.967E+00 -.287E+04 -.216E-01 -.106E-01 -.103E+01 -.271E-03 0.670E-03 0.222E-01 0.107E+01 -.210E+01 0.287E+04 -.106E+01 0.210E+01 -.287E+04 -.629E-02 -.715E-03 -.103E+01 -.862E-03 0.110E-02 0.232E-01 0.866E+00 0.169E+01 0.287E+04 -.875E+00 -.167E+01 -.287E+04 0.108E-01 -.243E-01 -.104E+01 -.343E-03 -.111E-02 0.227E-01 0.461E+00 0.132E+01 0.287E+04 -.454E+00 -.130E+01 -.286E+04 -.667E-02 -.187E-01 -.108E+01 -.335E-04 -.443E-03 0.234E-01 -.970E+00 0.239E+01 0.287E+04 0.973E+00 -.236E+01 -.287E+04 -.261E-02 -.337E-01 -.106E+01 0.854E-03 -.151E-02 0.225E-01 0.156E+01 0.857E+00 0.287E+04 -.155E+01 -.851E+00 -.287E+04 -.106E-01 -.442E-02 -.106E+01 -.108E-02 -.215E-03 0.229E-01 -.108E-01 -.212E+01 0.287E+04 0.125E-01 0.212E+01 -.286E+04 -.211E-03 -.239E-02 -.102E+01 0.642E-03 0.839E-03 0.232E-01 0.135E+00 -.143E+01 0.287E+04 -.160E+00 0.145E+01 -.287E+04 0.273E-01 -.170E-01 -.102E+01 0.375E-03 0.346E-03 0.224E-01 -.141E+01 -.896E+00 0.287E+04 0.139E+01 0.888E+00 -.287E+04 0.199E-01 0.640E-02 -.100E+01 0.789E-03 0.546E-03 0.224E-01 0.679E+00 -.199E+01 0.288E+04 -.672E+00 0.201E+01 -.288E+04 -.423E-02 -.164E-01 -.102E+01 -.491E-03 0.122E-02 0.226E-01 -.154E+01 0.161E+01 0.287E+04 0.154E+01 -.161E+01 -.287E+04 0.222E-02 0.159E-02 -.107E+01 0.110E-02 -.497E-03 0.228E-01 -.750E+00 0.168E+01 0.288E+04 0.765E+00 -.166E+01 -.287E+04 -.123E-01 -.262E-01 -.104E+01 0.110E-03 -.780E-03 0.220E-01 -.495E+00 0.130E+01 0.287E+04 0.499E+00 -.131E+01 -.287E+04 -.247E-02 0.785E-02 -.991E+00 0.213E-04 -.234E-03 0.224E-01 0.978E+00 0.944E+00 0.288E+04 -.986E+00 -.926E+00 -.288E+04 0.844E-02 -.190E-01 -.102E+01 -.622E-03 -.336E-03 0.221E-01 0.261E+00 -.215E+01 0.106E+04 -.266E+00 0.216E+01 -.106E+04 0.600E-02 -.130E-01 -.374E+00 0.907E-03 0.927E-04 0.754E-01 -.218E+01 0.347E+00 0.107E+04 0.219E+01 -.321E+00 -.107E+04 -.216E-02 -.256E-01 -.423E+00 0.451E-03 -.160E-02 0.755E-01 -.276E+01 -.294E+01 0.107E+04 0.276E+01 0.297E+01 -.107E+04 -.241E-02 -.254E-01 -.378E+00 -.566E-03 0.685E-03 0.755E-01 0.398E+01 0.597E+00 0.107E+04 -.396E+01 -.560E+00 -.107E+04 -.129E-01 -.361E-01 -.338E+00 -.411E-03 -.374E-03 0.754E-01 -.189E+00 0.153E+01 0.106E+04 0.191E+00 -.154E+01 -.106E+04 0.204E-03 0.594E-02 -.391E+00 -.211E-03 0.632E-03 0.757E-01 0.332E+01 0.438E+01 0.106E+04 -.327E+01 -.438E+01 -.106E+04 -.551E-01 -.645E-02 -.412E+00 -.918E-03 -.712E-03 0.757E-01 0.464E+00 -.179E+01 0.106E+04 -.444E+00 0.182E+01 -.106E+04 -.204E-01 -.173E-01 -.358E+00 -.130E-02 0.468E-03 0.758E-01 0.119E+01 0.263E+01 0.106E+04 -.113E+01 -.262E+01 -.106E+04 -.650E-01 -.108E-01 -.451E+00 -.901E-03 -.882E-03 0.756E-01 -.376E+01 0.374E+00 0.108E+04 0.373E+01 -.332E+00 -.108E+04 0.239E-01 -.446E-01 -.397E+00 0.534E-03 -.666E-03 0.756E-01 -.368E+00 -.605E+01 0.107E+04 0.371E+00 0.604E+01 -.107E+04 -.509E-02 0.836E-02 -.359E+00 -.987E-03 0.190E-02 0.761E-01 0.189E+01 0.604E+00 0.108E+04 -.189E+01 -.604E+00 -.108E+04 0.128E-03 -.143E-02 -.327E+00 -.572E-03 0.524E-03 0.756E-01 0.276E+01 -.534E+01 0.107E+04 -.277E+01 0.533E+01 -.107E+04 0.819E-02 0.888E-02 -.357E+00 0.650E-03 0.127E-02 0.760E-01 -.313E+01 0.410E+01 0.106E+04 0.311E+01 -.410E+01 -.106E+04 0.167E-01 -.127E-02 -.411E+00 0.114E-02 -.105E-02 0.756E-01 -.312E+00 0.795E+00 0.106E+04 0.294E+00 -.815E+00 -.106E+04 0.189E-01 0.202E-01 -.426E+00 0.138E-02 0.333E-03 0.757E-01 -.929E+00 0.578E+01 0.107E+04 0.888E+00 -.579E+01 -.107E+04 0.414E-01 0.543E-02 -.414E+00 0.672E-03 -.888E-03 0.758E-01 0.142E+00 -.271E+01 0.105E+04 -.142E+00 0.262E+01 -.105E+04 -.173E-02 0.923E-01 -.508E+00 0.128E-03 0.304E-03 0.760E-01 0.101E+02 0.174E+02 -.744E+03 -.101E+02 -.174E+02 0.743E+03 -.280E-01 0.903E-02 0.306E+00 -.140E-03 -.450E-03 0.752E-01 0.154E+02 -.572E+01 -.737E+03 -.154E+02 0.572E+01 0.736E+03 0.133E-01 -.198E-02 0.368E+00 0.355E-03 0.108E-02 0.757E-01 0.102E+02 0.952E+01 -.768E+03 -.102E+02 -.952E+01 0.768E+03 0.311E-01 -.877E-02 0.373E+00 -.536E-03 -.636E-03 0.743E-01 0.213E+01 -.376E+01 -.766E+03 -.216E+01 0.374E+01 0.766E+03 0.259E-01 0.268E-01 0.418E+00 0.654E-03 -.794E-03 0.744E-01 0.240E+01 0.146E+02 -.780E+03 -.238E+01 -.146E+02 0.780E+03 -.194E-01 0.185E-01 0.373E+00 0.628E-03 0.381E-03 0.742E-01 -.419E+01 -.555E+01 -.782E+03 0.419E+01 0.554E+01 0.782E+03 -.634E-03 0.455E-02 0.406E+00 0.161E-04 0.877E-03 0.741E-01 0.314E+01 0.630E+01 -.783E+03 -.314E+01 -.633E+01 0.782E+03 0.678E-03 0.304E-01 0.384E+00 -.726E-03 0.216E-03 0.740E-01 0.661E+01 -.598E+01 -.776E+03 -.660E+01 0.604E+01 0.775E+03 -.158E-01 -.601E-01 0.396E+00 0.169E-02 0.465E-03 0.743E-01 -.166E+02 -.760E+01 -.745E+03 0.166E+02 0.759E+01 0.744E+03 0.751E-02 0.105E-01 0.381E+00 0.862E-05 -.782E-03 0.744E-01 -.931E+01 0.149E+02 -.742E+03 0.940E+01 -.149E+02 0.741E+03 -.788E-01 0.777E-02 0.408E+00 0.600E-03 -.118E-02 0.746E-01 -.148E+01 -.940E+01 -.720E+03 0.148E+01 0.943E+01 0.720E+03 -.620E-02 -.207E-01 0.251E+00 -.102E-02 0.105E-02 0.757E-01 -.102E+02 0.607E+01 -.771E+03 0.102E+02 -.615E+01 0.771E+03 -.616E-02 0.789E-01 0.420E+00 0.822E-04 -.130E-02 0.736E-01 -.614E+01 -.165E+02 -.755E+03 0.614E+01 0.165E+02 0.754E+03 0.529E-02 -.682E-01 0.452E+00 -.160E-02 0.121E-02 0.744E-01 -.155E+01 -.141E+01 -.788E+03 0.153E+01 0.141E+01 0.788E+03 0.219E-01 0.187E-02 0.374E+00 -.725E-03 -.424E-03 0.735E-01 0.406E+01 -.195E+02 -.775E+03 -.406E+01 0.194E+02 0.775E+03 0.362E-02 0.925E-01 0.225E+00 -.106E-03 0.565E-03 0.743E-01 -.392E+01 0.676E+01 -.785E+03 0.393E+01 -.675E+01 0.784E+03 -.154E-01 -.253E-02 0.378E+00 0.827E-03 -.253E-03 0.736E-01 0.138E+02 0.562E+02 -.242E+04 -.139E+02 -.568E+02 0.242E+04 0.725E-01 0.608E+00 0.165E+01 -.776E-03 0.204E-03 0.226E-01 0.273E+02 0.600E+02 -.261E+04 -.273E+02 -.602E+02 0.260E+04 -.179E-01 0.171E+00 0.100E+01 0.836E-04 0.372E-03 0.210E-01 0.692E+02 0.540E+02 -.251E+04 -.697E+02 -.548E+02 0.250E+04 0.461E+00 0.821E+00 0.219E+01 0.431E-03 0.878E-03 0.226E-01 -.128E+02 0.670E+02 -.258E+04 0.128E+02 -.671E+02 0.258E+04 -.261E-01 0.539E-01 0.946E+00 0.331E-03 -.830E-04 0.206E-01 0.209E+02 -.827E+02 -.246E+04 -.206E+02 0.835E+02 0.246E+04 -.345E+00 -.819E+00 0.225E+01 -.538E-03 0.458E-03 0.219E-01 0.104E+02 -.237E+02 -.263E+04 -.105E+02 0.238E+02 0.262E+04 0.610E-01 -.739E-01 0.902E+00 0.100E-02 -.583E-03 0.204E-01 0.511E+02 -.269E+02 -.257E+04 -.514E+02 0.271E+02 0.257E+04 0.383E+00 -.230E+00 0.119E+01 0.162E-02 -.296E-04 0.225E-01 0.843E+01 0.854E+01 -.264E+04 -.846E+01 -.850E+01 0.264E+04 0.201E-01 -.425E-01 0.992E+00 0.799E-03 0.481E-03 0.213E-01 0.127E+02 0.178E+02 -.264E+04 -.128E+02 -.179E+02 0.264E+04 0.410E-01 0.109E+00 0.988E+00 -.348E-03 -.712E-04 0.208E-01 -.163E+01 0.123E+02 -.262E+04 0.154E+01 -.123E+02 0.262E+04 0.910E-01 0.900E-02 0.999E+00 0.373E-03 -.524E-03 0.212E-01 -.277E+02 0.192E+02 -.263E+04 0.277E+02 -.192E+02 0.263E+04 0.196E-01 0.392E-01 0.973E+00 -.682E-04 -.562E-03 0.204E-01 -.802E+02 0.237E+02 -.252E+04 0.804E+02 -.239E+02 0.252E+04 -.181E+00 0.149E+00 0.679E+00 -.202E-04 -.109E-02 0.214E-01 -.122E+02 -.226E+02 -.263E+04 0.122E+02 0.226E+02 0.263E+04 -.325E-01 -.367E-01 0.952E+00 -.664E-03 0.723E-03 0.213E-01 -.413E+02 -.837E+02 -.246E+04 0.417E+02 0.838E+02 0.247E+04 -.385E+00 -.140E+00 -.101E-01 -.154E-02 0.382E-03 0.231E-01 -.635E+01 -.508E+02 -.262E+04 0.641E+01 0.509E+02 0.262E+04 -.560E-01 -.116E+00 0.930E+00 -.115E-02 -.338E-03 0.205E-01 -.362E+02 -.291E+02 -.261E+04 0.362E+02 0.291E+02 0.261E+04 -.348E-01 -.283E-01 0.933E+00 0.475E-03 -.228E-03 0.218E-01 -.433E+02 0.663E+02 -.264E+03 0.457E+02 -.714E+02 0.263E+03 -.283E+01 0.595E+01 -.205E+00 -.586E-04 0.413E-04 -.211E-02 -.485E+02 -.534E+02 -.263E+03 0.513E+02 0.567E+02 0.259E+03 -.309E+01 -.339E+01 0.413E+01 -.103E-03 0.291E-04 -.183E-02 -.326E+02 0.298E+02 -.318E+03 0.391E+02 -.332E+02 0.322E+03 -.661E+01 0.348E+01 -.301E+01 -.260E-03 0.158E-03 -.226E-02 0.218E+02 -.904E+02 -.334E+03 -.223E+02 0.980E+02 0.337E+03 0.486E+00 -.764E+01 -.299E+01 0.118E-05 -.196E-03 -.225E-02 -.271E+02 -.116E+03 -.169E+04 -.147E+01 0.125E+03 0.170E+04 0.292E+02 -.945E+01 -.130E+02 -.625E-03 0.250E-04 -.129E-01 0.159E+03 -.767E+01 -.182E+04 -.190E+03 -.137E+02 0.179E+04 0.304E+02 0.215E+02 0.244E+02 0.329E-04 0.543E-03 -.133E-01 -.202E+03 0.282E+03 -.161E+04 0.224E+03 -.322E+03 0.160E+04 -.221E+02 0.389E+02 0.126E+02 -.382E-04 0.342E-04 -.125E-01 0.268E+03 0.108E+02 -.163E+04 -.317E+03 -.127E+02 0.164E+04 0.484E+02 0.188E+01 -.561E+01 -.204E-03 0.169E-03 -.127E-01 -.162E+03 -.168E+03 -.171E+04 0.166E+03 0.174E+03 0.172E+04 -.421E+01 -.657E+01 -.731E+01 -.126E-03 -.119E-04 -.126E-01 ----------------------------------------------------------------------------------------------- -.695E+02 -.450E+02 -.127E+02 -.398E-12 0.000E+00 0.273E-11 0.695E+02 0.450E+02 0.969E+01 -.133E-02 0.840E-03 0.303E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00207 6.36559 0.01846 0.002203 -0.001377 -0.010918 9.61879 8.76635 0.01620 0.001509 -0.001463 -0.005420 8.23236 6.36658 0.01711 0.001564 -0.001295 -0.010422 6.84450 8.76670 0.02525 0.001113 -0.001497 -0.007207 12.38748 3.96440 0.01968 0.002205 -0.000340 -0.009010 11.00379 1.56226 0.03047 0.000616 -0.000137 -0.004135 9.61787 3.96414 0.02043 0.001193 -0.000905 -0.010839 2.68866 1.56541 0.02029 0.002091 0.001406 -0.006494 15.16050 8.76615 0.03087 0.002148 -0.001314 -0.005316 13.77242 6.36721 0.01608 0.002746 -0.000917 -0.004612 12.38761 8.76577 0.02332 0.001959 -0.001328 -0.004206 5.45930 6.36632 0.01488 0.001703 0.000276 -0.009542 8.23110 1.56254 0.02586 0.001808 -0.000810 -0.007622 6.84671 3.96363 0.01848 0.002147 -0.000608 -0.013393 5.46001 1.56292 0.02411 0.000725 -0.000532 -0.009241 4.07338 3.96411 0.01396 0.000474 -0.001384 -0.012690 12.38804 7.16082 2.31627 0.002365 -0.000533 -0.006745 11.00360 4.75745 2.31459 0.005387 -0.001160 -0.017244 9.61851 7.16388 2.31169 0.003704 0.001496 -0.010645 13.77444 4.76009 2.30661 0.000361 -0.000115 -0.009163 11.00356 9.56113 2.32235 0.001384 0.000834 -0.007405 4.07664 2.36159 2.31655 -0.001372 0.000450 -0.011340 8.23391 9.56588 2.31283 -0.001274 0.005782 -0.017071 12.39248 2.35817 2.32117 -0.003213 0.001749 -0.010087 8.23119 4.76030 2.30947 -0.002236 -0.002848 -0.014827 6.84355 7.16080 2.31244 -0.002537 0.001513 -0.007963 5.45824 4.75932 2.30463 -0.005771 -0.000417 -0.018962 15.16044 7.15895 2.31620 0.000773 0.000061 -0.004207 9.61864 2.35620 2.32062 -0.001311 0.001307 -0.009612 13.77372 9.56044 2.32568 0.001972 -0.000446 -0.005716 6.84554 2.35893 2.31901 0.001543 -0.001084 -0.014233 16.54706 9.55490 2.33372 -0.001044 -0.000013 -0.006759 5.45975 3.15149 4.56754 -0.011237 -0.006702 -0.026998 4.06866 5.55302 4.55337 -0.002711 -0.000039 -0.005174 2.68320 3.15230 4.57145 -0.005228 -0.001242 -0.013959 12.38397 5.55096 4.56603 -0.000628 0.001696 -0.007623 6.84632 0.75608 4.58441 0.000823 -0.000636 -0.008822 11.00241 7.95698 4.57791 -0.000573 -0.001021 -0.010793 4.07268 0.75820 4.57938 -0.002156 -0.002162 -0.011108 13.77357 7.96154 4.57589 -0.000042 0.000927 -0.004686 9.62128 5.55317 4.56082 0.003003 -0.003060 -0.019956 8.23859 3.15121 4.56710 0.004212 -0.000872 -0.023006 6.84394 5.55531 4.55332 -0.006914 0.005293 -0.021380 11.00491 3.14684 4.57579 -0.000945 0.002229 -0.008724 8.23092 7.97165 4.55799 -0.000033 0.015067 -0.019925 1.29951 0.75465 4.58385 0.000270 -0.001624 -0.010288 5.45901 7.94987 4.58961 -0.000385 0.000077 -0.006601 9.61809 0.75242 4.58858 -0.001022 -0.000193 -0.007046 6.84442 3.93616 6.83052 -0.029077 -0.004773 -0.098355 5.45602 1.54327 6.88169 -0.001107 -0.002608 -0.012026 4.05298 3.93672 6.83645 -0.004086 -0.006462 -0.016227 8.23088 1.54809 6.88570 0.000350 -0.000576 -0.022953 5.45276 6.34744 6.84905 -0.003141 -0.001342 0.001118 15.15321 8.75388 6.88974 -0.002922 0.000097 -0.009685 13.75246 6.35831 6.84074 -0.002212 -0.001966 -0.004855 12.38365 8.75548 6.88354 -0.000056 -0.001866 -0.008994 2.67972 1.54448 6.88114 -0.001159 -0.000641 -0.012403 12.37855 3.94946 6.87402 0.000426 -0.000651 -0.011844 10.99851 1.54867 6.88790 -0.001698 0.003973 -0.014468 9.62371 3.94700 6.86523 0.021239 0.003746 -0.081806 9.61599 8.75680 6.87649 -0.003628 0.001246 -0.015499 8.24547 6.37425 6.81240 -0.001364 -0.048165 0.095180 6.84596 8.75592 6.88154 0.001626 -0.002137 -0.013834 11.00050 6.35336 6.87362 0.000000 -0.001209 -0.010325 8.20677 3.96003 9.49214 -0.419219 0.870022 -0.702395 8.26658 5.44437 8.75965 -0.315016 -0.108832 0.443241 5.54610 4.88628 9.60188 -0.143417 0.084638 0.052515 4.69460 6.19232 9.59060 -0.096946 -0.060450 0.100726 7.75017 4.88731 9.45829 0.649536 -0.018912 -1.601989 4.72866 5.28739 9.22452 0.236304 0.137857 0.127026 8.49993 3.26017 10.92209 0.147616 -0.459010 0.986793 6.38841 4.40705 11.55774 0.085805 -0.023601 0.331743 7.84004 4.47952 11.43874 -0.119223 -0.360467 1.008450 ----------------------------------------------------------------------------------- total drift: -0.000442 -0.000096 0.013099 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4582757103 eV energy without entropy= -454.4567650630 energy(sigma->0) = -454.45777216 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 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 7.197 7.836 41 0.366 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.842 46 0.366 0.274 7.197 7.836 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.371 0.215 7.219 7.805 50 0.375 0.213 7.205 7.793 51 0.368 0.213 7.210 7.791 52 0.375 0.214 7.203 7.792 53 0.363 0.216 7.207 7.785 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.211 7.805 61 0.376 0.216 7.201 7.793 62 0.385 0.229 7.217 7.831 63 0.374 0.214 7.204 7.792 64 0.375 0.216 7.203 7.793 65 1.093 0.682 0.363 2.139 66 1.106 0.627 0.309 2.043 67 1.151 0.631 0.345 2.127 68 1.175 0.625 0.350 2.149 69 0.151 0.635 0.000 0.786 70 0.148 0.638 0.000 0.786 71 0.153 0.628 0.000 0.781 72 0.154 0.626 0.000 0.780 73 0.524 0.684 0.107 1.316 -------------------------------------------------- tot 29.35 21.40 462.34 513.08 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): 6497.095 User time (sec): 5096.666 System time (sec): 1400.429 Elapsed time (sec): 6500.880 Maximum memory used (kb): 213036. Average memory used (kb): N/A Minor page faults: 141513 Major page faults: 0 Voluntary context switches: 3581