vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 06:37:17 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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80 19 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 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 10 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 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 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 30 2.77 18 2.77 38 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 18 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.76 33 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 16 2.79 33 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 30 2.77 26 2.77 40 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 17 2.77 31 2.77 29 2.77 37 2.77 28 2.77 48 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 33 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 24 2.78 23 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78 42 2.78 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 34 2.77 17 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78 60 2.78 44 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78 49 2.78 43 2.79 60 2.79 52 2.82 43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 45 2.78 34 2.78 53 2.79 42 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 60 2.77 29 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77 23 2.78 63 2.79 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77 43 2.78 34 2.78 63 2.82 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.73 33 2.74 52 2.78 42 2.78 50 2.78 53 2.79 51 2.79 43 2.80 60 2.81 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79 42 2.82 53 0.161 0.665 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 62 2.80 51 2.80 54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.74 59 2.76 44 2.77 64 2.77 41 2.78 42 2.79 52 2.79 49 2.81 62 2.81 61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.83 62 0.412 0.667 0.234- 66 2.30 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.79 47 2.82 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.549 0.393 0.320- 69 1.11 66 1.66 66 0.448 0.557 0.304- 69 0.92 65 1.66 62 2.30 49 2.73 67 0.251 0.499 0.326- 70 0.96 68 1.55 68 0.105 0.631 0.324- 70 0.96 67 1.55 53 2.75 69 0.443 0.485 0.317- 66 0.92 65 1.11 70 0.154 0.531 0.323- 67 0.96 68 0.96 71 0.592 0.391 0.383- 72 0.334 0.519 0.401- 73 0.469 0.412 0.404- 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660961370 0.663171730 0.000637820 0.411162920 0.913098640 0.000435740 0.411172410 0.663198040 0.000574730 0.160901110 0.913250440 0.000675830 0.911031070 0.412989360 0.000716360 0.911380470 0.162812530 0.000975650 0.661277360 0.412949770 0.000691270 0.161300590 0.163170760 0.000829780 0.910910930 0.913094780 0.000786810 0.910700800 0.663187240 0.000494900 0.661015600 0.912944450 0.000653330 0.160851810 0.663183880 0.000378350 0.661255110 0.162617060 0.000835600 0.411327530 0.412783590 0.000543010 0.411165920 0.162902920 0.000977600 0.161153750 0.412810310 0.000726730 0.744598860 0.746020190 0.079747870 0.745117030 0.495782030 0.079640220 0.494789940 0.746329510 0.079546410 0.994691110 0.495982770 0.079508890 0.494901380 0.995891450 0.079885650 0.245346820 0.246474810 0.080278700 0.244787880 0.996774250 0.079523470 0.995549640 0.246043380 0.079959360 0.495065890 0.495753660 0.079316260 0.244452520 0.746196660 0.079196620 0.244929130 0.495753240 0.079301900 0.994519260 0.745913540 0.079439420 0.745086360 0.245613010 0.079724340 0.744470810 0.995986830 0.079965530 0.494709550 0.246033630 0.079934010 0.994749840 0.996058550 0.080000200 0.328736020 0.329475190 0.158031890 0.077853690 0.578940610 0.156686160 0.078660940 0.329008900 0.157862740 0.828286210 0.578503680 0.157356180 0.578016270 0.079007740 0.157900390 0.578117470 0.829175260 0.157688830 0.328095480 0.079631690 0.157847130 0.827892440 0.829810180 0.157404620 0.579162910 0.578969340 0.156869490 0.579593630 0.328359550 0.156941660 0.328454630 0.579813130 0.156203890 0.830117550 0.327568040 0.157288320 0.326849320 0.831629180 0.156633420 0.078260690 0.079656890 0.157873520 0.077725040 0.830142850 0.157160280 0.828519200 0.079040940 0.157851310 0.411514450 0.411732010 0.234820270 0.411601280 0.161080140 0.237242050 0.158843930 0.413043860 0.236439040 0.662168560 0.161457460 0.236698640 0.160621480 0.664608840 0.234403000 0.911069850 0.912691650 0.237058400 0.909703940 0.663499640 0.235620890 0.661415300 0.912434210 0.237092540 0.161365960 0.162012190 0.237289260 0.911353160 0.412164250 0.236894400 0.911907320 0.161850900 0.237245480 0.664643420 0.412022590 0.235182800 0.411408370 0.913428560 0.236917950 0.412097400 0.666595850 0.234090530 0.161388140 0.913408070 0.236830260 0.661828100 0.662802160 0.236866830 0.548780070 0.393257340 0.320110430 0.447825260 0.557327450 0.304195790 0.251006420 0.499304860 0.325770100 0.104666380 0.630677520 0.324097490 0.442867400 0.484619760 0.317129500 0.153844750 0.531139740 0.322734680 0.591567800 0.390914130 0.382684830 0.333627840 0.518727440 0.401001300 0.469371290 0.412012620 0.403862720 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 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 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66096137 0.66317173 0.00063782 0.41116292 0.91309864 0.00043574 0.41117241 0.66319804 0.00057473 0.16090111 0.91325044 0.00067583 0.91103107 0.41298936 0.00071636 0.91138047 0.16281253 0.00097565 0.66127736 0.41294977 0.00069127 0.16130059 0.16317076 0.00082978 0.91091093 0.91309478 0.00078681 0.91070080 0.66318724 0.00049490 0.66101560 0.91294445 0.00065333 0.16085181 0.66318388 0.00037835 0.66125511 0.16261706 0.00083560 0.41132753 0.41278359 0.00054301 0.41116592 0.16290292 0.00097760 0.16115375 0.41281031 0.00072673 0.74459886 0.74602019 0.07974787 0.74511703 0.49578203 0.07964022 0.49478994 0.74632951 0.07954641 0.99469111 0.49598277 0.07950889 0.49490138 0.99589145 0.07988565 0.24534682 0.24647481 0.08027870 0.24478788 0.99677425 0.07952347 0.99554964 0.24604338 0.07995936 0.49506589 0.49575366 0.07931626 0.24445252 0.74619666 0.07919662 0.24492913 0.49575324 0.07930190 0.99451926 0.74591354 0.07943942 0.74508636 0.24561301 0.07972434 0.74447081 0.99598683 0.07996553 0.49470955 0.24603363 0.07993401 0.99474984 0.99605855 0.08000020 0.32873602 0.32947519 0.15803189 0.07785369 0.57894061 0.15668616 0.07866094 0.32900890 0.15786274 0.82828621 0.57850368 0.15735618 0.57801627 0.07900774 0.15790039 0.57811747 0.82917526 0.15768883 0.32809548 0.07963169 0.15784713 0.82789244 0.82981018 0.15740462 0.57916291 0.57896934 0.15686949 0.57959363 0.32835955 0.15694166 0.32845463 0.57981313 0.15620389 0.83011755 0.32756804 0.15728832 0.32684932 0.83162918 0.15663342 0.07826069 0.07965689 0.15787352 0.07772504 0.83014285 0.15716028 0.82851920 0.07904094 0.15785131 0.41151445 0.41173201 0.23482027 0.41160128 0.16108014 0.23724205 0.15884393 0.41304386 0.23643904 0.66216856 0.16145746 0.23669864 0.16062148 0.66460884 0.23440300 0.91106985 0.91269165 0.23705840 0.90970394 0.66349964 0.23562089 0.66141530 0.91243421 0.23709254 0.16136596 0.16201219 0.23728926 0.91135316 0.41216425 0.23689440 0.91190732 0.16185090 0.23724548 0.66464342 0.41202259 0.23518280 0.41140837 0.91342856 0.23691795 0.41209740 0.66659585 0.23409053 0.16138814 0.91340807 0.23683026 0.66182810 0.66280216 0.23686683 0.54878007 0.39325734 0.32011043 0.44782526 0.55732745 0.30419579 0.25100642 0.49930486 0.32577010 0.10466638 0.63067752 0.32409749 0.44286740 0.48461976 0.31712950 0.15384475 0.53113974 0.32273468 0.59156780 0.39091413 0.38268483 0.33362784 0.51872744 0.40100130 0.46937129 0.41201262 0.40386272 position of ions in cartesian coordinates (Angst): 11.00427095 6.36746757 0.01853021 9.62023788 8.76714992 0.01265930 8.23503178 6.36772019 0.01669729 6.84645192 8.76860743 0.01963449 12.38989521 3.96533241 0.02081199 11.00692639 1.56325045 0.02834499 9.62068154 3.96495229 0.02008306 2.69285222 1.56669001 0.02410711 15.16087228 8.76711286 0.02285873 13.77319281 6.36761649 0.01437804 12.38947460 8.76566946 0.01898081 5.45967403 6.36758423 0.01099198 8.23272817 1.56137364 0.02427620 6.84859177 3.96335671 0.01577575 5.46159918 1.56411833 0.02840164 4.07508841 3.96361326 0.02111326 12.39081761 7.16294008 2.31686795 11.00937995 4.76026926 2.31374045 9.62292599 7.16591003 2.31101505 13.77749540 4.76219667 2.30992500 11.00759549 9.56208811 2.32087079 4.08645608 2.36653688 2.33228984 8.23950608 9.57056434 2.31034859 12.40148749 2.36239449 2.32301224 8.23693090 4.75999686 2.30432864 6.84672381 7.16463447 2.30085280 5.46368753 4.75999283 2.30391144 15.16106867 7.16191608 2.30790673 9.62224063 2.35826228 2.31618434 13.77507533 9.56300390 2.32319149 6.84866986 2.36230088 2.32227576 16.55029128 9.56369252 2.32419874 5.47109213 3.16346806 4.59120752 4.07248394 5.55871940 4.55211082 2.69595007 3.15899096 4.58629331 12.39003153 5.55452420 4.57157652 6.84638351 0.75859570 4.58738713 11.00602114 7.96135652 4.58124080 4.07899575 0.76458658 4.58583980 13.77877069 7.96745273 4.57298381 9.63060799 5.55899525 4.55743700 8.24614067 3.15275620 4.55953371 6.85570807 5.56709693 4.53809971 11.01928641 3.14515649 4.56960502 8.23383967 7.98491793 4.55057859 1.30924231 0.76482854 4.58660649 5.46358450 7.97064687 4.56588515 9.62386828 0.75891447 4.58596124 6.84483475 3.95325992 6.82209515 5.45632149 1.54661684 6.89245369 4.05077434 3.96585570 6.86912432 8.23642731 1.55023970 6.87666632 5.46501958 6.38126604 6.80997245 15.16039948 8.76324219 6.88711822 13.76387249 6.37061601 6.84535509 12.39107755 8.76077037 6.88811007 2.68715449 1.55556596 6.89382526 12.38889223 3.95741009 6.88235362 11.00743678 1.55401732 6.89255334 9.65286093 3.95604994 6.83262752 9.62478805 8.77031766 6.88303781 8.26412264 6.40034438 6.80089444 6.85272538 8.77012092 6.88049020 11.01183160 6.36391913 6.88155265 8.26427144 3.77587470 9.29997998 8.05450998 5.35119985 8.83762131 5.55075406 4.79409384 9.46440705 4.65655447 6.05547323 9.41581369 7.59649129 4.65309431 9.21337678 4.65000746 5.09975760 9.37622077 8.72566522 3.75337629 11.11791721 6.57443750 4.98058045 11.65005484 7.48784325 3.95595421 11.73318599 -------------------------------------------------------------------------------------------------------- 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 4626 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4230976E+04 (-0.2539301E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14408.258071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007375 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965638 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403265.26029794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19026001 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00031389 eigenvalues EBANDS = 2461.35243401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.97635786 eV energy without entropy = 4230.97604397 energy(sigma->0) = 4230.97625323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4333716E+04 (-0.3934627E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14408.258071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007375 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965638 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403265.26029794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19026001 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00042725 eigenvalues EBANDS = -1872.36388986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.73985264 eV energy without entropy = -102.74027989 energy(sigma->0) = -102.73999506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3232803E+03 (-0.3020999E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14408.258071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007375 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965638 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403265.26029794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19026001 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00949049 eigenvalues EBANDS = -2195.65326856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.02016810 eV energy without entropy = -426.02965859 energy(sigma->0) = -426.02333160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8446096E+01 (-0.8345763E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14408.258071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007375 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965638 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403265.26029794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19026001 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01121312 eigenvalues EBANDS = -2204.10108689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.46626380 eV energy without entropy = -434.47747692 energy(sigma->0) = -434.47000151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2939100E+00 (-0.2931623E+00) number of electron 674.0000009 magnetization 69.8699123 augmentation part 188.3655595 magnetization 53.6485968 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem Tr[quadrupol] -14408.258071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10259E+02 rms(broyden)= 0.10259E+02 rms(prec ) = 0.10334E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65965638 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403265.26029794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19026001 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01128593 eigenvalues EBANDS = -2204.39506973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.76017383 eV energy without entropy = -434.77145976 energy(sigma->0) = -434.76393581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9692 total energy-change (2. order) : 0.4571674E+02 (-0.1115472E+02) number of electron 674.0000010 magnetization 67.1502501 augmentation part 199.5894482 magnetization 50.5156771 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.888049 electrons x Angstroem Tr[quadrupol] -14394.585961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023071 eV added-field ion interaction 7.465449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74320E+01 rms(broyden)= 0.74315E+01 rms(prec ) = 0.80034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09465912 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402421.47037695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.98517974 PAW double counting = 52331.76397556 -50623.84504623 entropy T*S EENTRO = 0.00558793 eigenvalues EBANDS = -2924.75947805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04343107 eV energy without entropy = -389.04901900 energy(sigma->0) = -389.04529372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11545 total energy-change (2. order) :-0.4713729E+03 (-0.5256866E+02) number of electron 674.0000009 magnetization 65.6525369 augmentation part 180.6549503 magnetization 45.9203227 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -7.010309 electrons x Angstroem Tr[quadrupol] -14402.344628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.437713 eV added-field ion interaction -351.757270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15477E+02 rms(broyden)= 0.15477E+02 rms(prec ) = 0.20933E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6054 1.0689 0.1420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1000.45729830 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403275.27483052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.89716076 PAW double counting = 56439.08955070 -54763.77259046 entropy T*S EENTRO = 0.00810435 eigenvalues EBANDS = -2142.00304762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -860.41628667 eV energy without entropy = -860.42439102 energy(sigma->0) = -860.41898812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9975 total energy-change (2. order) : 0.3578551E+03 (-0.1199327E+02) number of electron 674.0000010 magnetization 62.8139299 augmentation part 195.2849262 magnetization 50.9599116 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.987101 electrons x Angstroem Tr[quadrupol] -14410.729015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.115515 eV added-field ion interaction 87.849582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93650E+01 rms(broyden)= 0.93646E+01 rms(prec ) = 0.10499E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6257 1.3993 0.3123 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.38634860 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403032.42627211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38291125 PAW double counting = 58491.66189699 -56841.07372734 entropy T*S EENTRO = 0.00244163 eigenvalues EBANDS = -2442.67689915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -502.56123232 eV energy without entropy = -502.56367395 energy(sigma->0) = -502.56204620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.7257777E+02 (-0.7024025E+01) number of electron 674.0000010 magnetization 59.9454593 augmentation part 199.3219783 magnetization 50.0407250 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.796222 electrons x Angstroem Tr[quadrupol] -14388.481482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018547 eV added-field ion interaction -28.074069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62559E+01 rms(broyden)= 0.62555E+01 rms(prec ) = 0.85780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 1.7111 0.6729 0.3744 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.55966558 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402400.28922348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20122138 PAW double counting = 61434.05266069 -59813.64200841 entropy T*S EENTRO = 0.00877920 eigenvalues EBANDS = -2861.05662469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.98346192 eV energy without entropy = -429.99224112 energy(sigma->0) = -429.98638832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10352 total energy-change (2. order) : 0.4992620E+02 (-0.4223567E+01) number of electron 674.0000010 magnetization 57.8758713 augmentation part 200.1062312 magnetization 43.6241408 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.456826 electrons x Angstroem Tr[quadrupol] -14417.818615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.176582 eV added-field ion interaction -115.946290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37952E+01 rms(broyden)= 0.37951E+01 rms(prec ) = 0.54645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7166 1.8134 0.6459 0.6459 0.3543 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1237.52940965 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403078.34677257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.00960146 PAW double counting = 62032.01510095 -60405.24945060 entropy T*S EENTRO = -0.02483743 eigenvalues EBANDS = -2056.17238599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.05726671 eV energy without entropy = -380.03242928 energy(sigma->0) = -380.04898757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10406 total energy-change (2. order) :-0.6040509E+01 (-0.2331473E+01) number of electron 674.0000010 magnetization 56.1354771 augmentation part 200.3053489 magnetization 39.8781922 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.749796 electrons x Angstroem Tr[quadrupol] -14430.543246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016447 eV added-field ion interaction -37.622619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46532E+01 rms(broyden)= 0.46527E+01 rms(prec ) = 0.60398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6890 2.1342 0.6762 0.4792 0.4792 0.1245 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.01321555 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403269.10027073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.45290730 PAW double counting = 62615.51408533 -60990.51901490 entropy T*S EENTRO = -0.01360083 eigenvalues EBANDS = -1948.62716544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.09777590 eV energy without entropy = -386.08417507 energy(sigma->0) = -386.09324229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) : 0.1153054E+02 (-0.6637181E+00) number of electron 674.0000010 magnetization 55.3398106 augmentation part 200.3932347 magnetization 39.3942424 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.295844 electrons x Angstroem Tr[quadrupol] -14425.372485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002560 eV added-field ion interaction -13.961930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31141E+01 rms(broyden)= 0.31140E+01 rms(prec ) = 0.39729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 2.0333 0.5888 0.5888 0.5153 0.5153 0.1242 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.68779051 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403158.26668819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.87210975 PAW double counting = 63426.59050459 -61810.32439530 entropy T*S EENTRO = 0.00160618 eigenvalues EBANDS = -2061.31023604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.56724069 eV energy without entropy = -374.56884687 energy(sigma->0) = -374.56777609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) : 0.2650899E+01 (-0.3892688E+00) number of electron 674.0000010 magnetization 54.5009603 augmentation part 201.1775056 magnetization 38.3917392 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.182749 electrons x Angstroem Tr[quadrupol] -14415.728620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000977 eV added-field ion interaction 6.988819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21657E+01 rms(broyden)= 0.21656E+01 rms(prec ) = 0.27929E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6304 2.0630 0.6239 0.6239 0.1243 0.4710 0.4710 0.4210 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.64012316 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402928.12919354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92325744 PAW double counting = 63125.52936245 -61508.18320931 entropy T*S EENTRO = 0.00118623 eigenvalues EBANDS = -2308.87993576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.91634152 eV energy without entropy = -371.91752775 energy(sigma->0) = -371.91673693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) :-0.7093779E+00 (-0.1849379E+00) number of electron 674.0000010 magnetization 52.8725623 augmentation part 201.1966877 magnetization 37.3736825 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.348354 electrons x Angstroem Tr[quadrupol] -14410.263780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003550 eV added-field ion interaction 12.282655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13734E+01 rms(broyden)= 0.13733E+01 rms(prec ) = 0.15299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 2.1111 0.7660 0.7660 0.4729 0.4729 0.5154 0.1243 0.2604 0.2323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.93138616 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402825.53881354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94029343 PAW double counting = 63193.47356777 -61576.72212574 entropy T*S EENTRO = -0.01834397 eigenvalues EBANDS = -2413.87375137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.62571944 eV energy without entropy = -372.60737548 energy(sigma->0) = -372.61960479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.4743416E+01 (-0.1259915E+00) number of electron 674.0000010 magnetization 51.0319807 augmentation part 201.1891336 magnetization 35.6532005 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.509091 electrons x Angstroem Tr[quadrupol] -14405.423013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007582 eV added-field ion interaction 14.912229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13582E+01 rms(broyden)= 0.13581E+01 rms(prec ) = 0.15162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 2.0757 0.7873 0.7873 0.7009 0.7009 0.4240 0.4240 0.1243 0.2500 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.55692802 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402747.05586191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12401989 PAW double counting = 63388.00631094 -61772.11663772 entropy T*S EENTRO = -0.00923371 eigenvalues EBANDS = -2495.05672834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.36913501 eV energy without entropy = -377.35990130 energy(sigma->0) = -377.36605711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) :-0.3599679E+01 (-0.1373776E+00) number of electron 674.0000010 magnetization 48.6971474 augmentation part 200.8603766 magnetization 33.2903383 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.413640 electrons x Angstroem Tr[quadrupol] -14406.228532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005005 eV added-field ion interaction 24.457693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12182E+01 rms(broyden)= 0.12182E+01 rms(prec ) = 0.13910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6815 1.9904 1.0978 1.0978 0.7567 0.7567 0.4412 0.4412 0.1243 0.3184 0.2765 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.10496890 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402780.49934525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.93692071 PAW double counting = 63390.73916716 -61772.60723537 entropy T*S EENTRO = -0.00648923 eigenvalues EBANDS = -2474.81886827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.96881354 eV energy without entropy = -380.96232431 energy(sigma->0) = -380.96665047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.4848466E+01 (-0.1963859E+00) number of electron 674.0000010 magnetization 46.0588276 augmentation part 200.4177005 magnetization 31.0353488 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.251417 electrons x Angstroem Tr[quadrupol] -14408.251953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001849 eV added-field ion interaction 17.866297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92202E+00 rms(broyden)= 0.92199E+00 rms(prec ) = 0.99206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7025 2.0796 1.3359 1.3359 0.7274 0.7274 0.6234 0.3865 0.3865 0.1243 0.2779 0.2352 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.51672915 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402847.77102386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.49773729 PAW double counting = 63323.81399079 -61702.80814810 entropy T*S EENTRO = -0.00520803 eigenvalues EBANDS = -2405.24342454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.81727949 eV energy without entropy = -385.81207146 energy(sigma->0) = -385.81554348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10748 total energy-change (2. order) :-0.4017170E+01 (-0.1194013E+00) number of electron 674.0000010 magnetization 43.8660803 augmentation part 200.3272508 magnetization 29.3256156 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.238099 electrons x Angstroem Tr[quadrupol] -14407.533259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001658 eV added-field ion interaction 16.919879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73259E+00 rms(broyden)= 0.73257E+00 rms(prec ) = 0.85316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 2.2233 1.5953 1.2453 0.7273 0.7273 0.6809 0.4302 0.4302 0.3986 0.1243 0.2548 0.2548 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.57050196 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402849.83981817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.80422214 PAW double counting = 63321.35479663 -61699.82542626 entropy T*S EENTRO = -0.00770925 eigenvalues EBANDS = -2404.07308430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.83444944 eV energy without entropy = -389.82674019 energy(sigma->0) = -389.83187969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) :-0.3262578E+01 (-0.8280645E-01) number of electron 674.0000010 magnetization 41.1569095 augmentation part 200.3999548 magnetization 27.4092717 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.311467 electrons x Angstroem Tr[quadrupol] -14406.036273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002838 eV added-field ion interaction 22.133598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87624E+00 rms(broyden)= 0.87623E+00 rms(prec ) = 0.11002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 2.1724 2.1724 0.7781 0.7781 0.9119 0.9119 0.5740 0.4237 0.4237 0.1243 0.3094 0.2716 0.2325 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.78304162 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402817.62166339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.72487443 PAW double counting = 63294.77038601 -61673.57973502 entropy T*S EENTRO = -0.01538662 eigenvalues EBANDS = -2442.34061209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.09702726 eV energy without entropy = -393.08164063 energy(sigma->0) = -393.09189838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11438 total energy-change (2. order) :-0.3481970E+01 (-0.1118260E+00) number of electron 674.0000010 magnetization 39.4786042 augmentation part 200.4521864 magnetization 26.9171886 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.391551 electrons x Angstroem Tr[quadrupol] -14405.130281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004485 eV added-field ion interaction 25.488113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86297E+00 rms(broyden)= 0.86296E+00 rms(prec ) = 0.10627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7280 2.2500 2.2500 0.9411 0.9411 0.8040 0.8040 0.5351 0.5351 0.3855 0.3855 0.1243 0.2932 0.2412 0.2412 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.13590910 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402796.28903567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.34633447 PAW double counting = 63164.09969918 -61542.35614192 entropy T*S EENTRO = -0.01459738 eigenvalues EBANDS = -2468.68323254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.57899696 eV energy without entropy = -396.56439958 energy(sigma->0) = -396.57413117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.1640893E+01 (-0.4069777E-01) number of electron 674.0000010 magnetization 36.3279806 augmentation part 200.4605391 magnetization 24.4429695 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.419576 electrons x Angstroem Tr[quadrupol] -14405.030149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005150 eV added-field ion interaction 26.060551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79437E+00 rms(broyden)= 0.79436E+00 rms(prec ) = 0.96673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7577 2.5951 2.1744 1.1906 1.1906 0.7377 0.7377 0.6718 0.6718 0.4026 0.4026 0.1243 0.3178 0.2532 0.2532 0.1890 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.70768267 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402793.38169883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.18291040 PAW double counting = 63102.52813961 -61480.50501163 entropy T*S EENTRO = -0.01911499 eigenvalues EBANDS = -2472.91486497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.21988993 eV energy without entropy = -398.20077495 energy(sigma->0) = -398.21351827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11754 total energy-change (2. order) :-0.2602799E+01 (-0.8846758E-01) number of electron 674.0000010 magnetization 32.2121206 augmentation part 200.4067027 magnetization 21.5131704 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.427022 electrons x Angstroem Tr[quadrupol] -14405.239213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005335 eV added-field ion interaction 25.248954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75046E+00 rms(broyden)= 0.75045E+00 rms(prec ) = 0.90596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8319 3.4857 2.2126 1.4492 1.4492 0.7348 0.7348 0.6997 0.6997 0.5387 0.4105 0.4105 0.1243 0.3063 0.2640 0.2364 0.1890 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.89590045 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402798.86617014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.34583790 PAW double counting = 63045.69909182 -61423.54358797 entropy T*S EENTRO = -0.01718243 eigenvalues EBANDS = -2467.51864670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.82268926 eV energy without entropy = -400.80550683 energy(sigma->0) = -400.81696179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12286 total energy-change (2. order) :-0.2941433E+01 (-0.1064476E+00) number of electron 674.0000010 magnetization 29.9839436 augmentation part 200.2657598 magnetization 21.0866704 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.320878 electrons x Angstroem Tr[quadrupol] -14406.537320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003012 eV added-field ion interaction 18.972839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70327E+00 rms(broyden)= 0.70326E+00 rms(prec ) = 0.82669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8315 3.7505 2.3452 1.5242 1.5242 0.7409 0.7409 0.6879 0.6879 0.5998 0.4070 0.4070 0.1243 0.3177 0.2662 0.2316 0.2316 0.1901 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.62210817 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402827.01905992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.15663252 PAW double counting = 62973.01665793 -61350.52062858 entropy T*S EENTRO = -0.02465310 eigenvalues EBANDS = -2434.17724665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.76412180 eV energy without entropy = -403.73946870 energy(sigma->0) = -403.75590410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.1422404E+01 (-0.2963779E-01) number of electron 674.0000010 magnetization 28.7184774 augmentation part 200.1983509 magnetization 20.7003720 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.230882 electrons x Angstroem Tr[quadrupol] -14407.682267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001559 eV added-field ion interaction 11.584985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57118E+00 rms(broyden)= 0.57118E+00 rms(prec ) = 0.64575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 3.8758 2.3468 1.5542 1.5542 0.7424 0.7424 0.6874 0.6874 0.5551 0.4097 0.4097 0.1243 0.2743 0.2743 0.3149 0.2646 0.2353 0.1890 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.23570666 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402847.12796847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.99529136 PAW double counting = 62905.74493530 -61282.81737355 entropy T*S EENTRO = -0.02266880 eigenvalues EBANDS = -2407.37651642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.18652611 eV energy without entropy = -405.16385731 energy(sigma->0) = -405.17896984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10710 total energy-change (2. order) :-0.1145085E+01 (-0.9889768E-02) number of electron 674.0000010 magnetization 26.0022127 augmentation part 200.1719756 magnetization 18.5230830 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.175161 electrons x Angstroem Tr[quadrupol] -14408.277802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000898 eV added-field ion interaction 8.266449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53793E+00 rms(broyden)= 0.53793E+00 rms(prec ) = 0.59700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8197 4.1018 2.3012 1.6060 1.6060 0.7442 0.7442 0.6855 0.6855 0.5584 0.5584 0.4757 0.4125 0.4125 0.1243 0.3073 0.2633 0.2366 0.1987 0.1889 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.91783338 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402856.26480929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.99059493 PAW double counting = 62879.69099753 -61256.66145391 entropy T*S EENTRO = -0.02472430 eigenvalues EBANDS = -2395.16211732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.33161117 eV energy without entropy = -406.30688688 energy(sigma->0) = -406.32336974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.1680779E+01 (-0.2888620E-01) number of electron 674.0000010 magnetization 25.2410475 augmentation part 200.1389838 magnetization 19.0875679 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.073377 electrons x Angstroem Tr[quadrupol] -14409.590223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 6.090100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53938E+00 rms(broyden)= 0.53937E+00 rms(prec ) = 0.58792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 4.0847 2.2792 1.5716 1.5716 0.7492 0.7492 0.4061 0.6668 0.6668 0.5807 0.5807 0.4096 0.4096 0.4288 0.1243 0.3054 0.2631 0.2369 0.1971 0.1890 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.74222440 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402871.26794937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.55850461 PAW double counting = 62847.74431739 -61224.75795827 entropy T*S EENTRO = -0.02598599 eigenvalues EBANDS = -2378.18761053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.01238996 eV energy without entropy = -407.98640396 energy(sigma->0) = -408.00372796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10549 total energy-change (2. order) :-0.3420962E+00 (-0.2652575E-02) number of electron 674.0000010 magnetization 27.0387057 augmentation part 200.1299696 magnetization 21.2748702 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.038645 electrons x Angstroem Tr[quadrupol] -14409.723636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 2.515614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54751E+00 rms(broyden)= 0.54751E+00 rms(prec ) = 0.60014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8496 4.1723 1.9487 2.1527 1.5068 1.5068 0.7554 0.7554 0.7620 0.7620 0.6919 0.6919 0.4074 0.4074 0.4273 0.1243 0.3084 0.2620 0.2545 0.2380 0.1891 0.1949 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16785163 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402874.54865014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.26854679 PAW double counting = 62837.65167001 -61214.66616813 entropy T*S EENTRO = -0.02443018 eigenvalues EBANDS = -2371.38537400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35448620 eV energy without entropy = -408.33005601 energy(sigma->0) = -408.34634280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11030 total energy-change (2. order) : 0.7674746E+00 (-0.6540814E-02) number of electron 674.0000010 magnetization 29.4738385 augmentation part 200.1708371 magnetization 22.6729599 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.113026 electrons x Angstroem Tr[quadrupol] -14409.248493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction 10.392495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53007E+00 rms(broyden)= 0.53007E+00 rms(prec ) = 0.58111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 4.6717 3.9860 2.1349 1.4764 1.4764 1.0386 1.0386 0.7525 0.7525 0.7154 0.7154 0.5571 0.4047 0.4047 0.1243 0.3383 0.2946 0.2684 0.2586 0.2373 0.1891 0.1950 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.04440240 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402864.02540935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.94180652 PAW double counting = 62871.20474849 -61248.39983292 entropy T*S EENTRO = -0.02604692 eigenvalues EBANDS = -2389.50874758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.58701155 eV energy without entropy = -407.56096463 energy(sigma->0) = -407.57832925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13423 total energy-change (2. order) :-0.1979890E+00 (-0.1560418E-01) number of electron 674.0000010 magnetization 32.3485013 augmentation part 200.2190012 magnetization 23.8587352 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.203874 electrons x Angstroem Tr[quadrupol] -14408.739409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001216 eV added-field ion interaction 21.787164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49880E+00 rms(broyden)= 0.49879E+00 rms(prec ) = 0.52248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0369 5.7029 4.9989 2.2166 1.4554 1.4554 1.1678 1.1678 0.7503 0.7503 0.7042 0.7042 0.5545 0.4036 0.4036 0.1243 0.3812 0.3393 0.3022 0.2617 0.2371 0.2464 0.1891 0.1949 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.43822920 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402849.73528493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06018421 PAW double counting = 62885.88942040 -61263.22073476 entropy T*S EENTRO = -0.01663193 eigenvalues EBANDS = -2415.38225053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.78500052 eV energy without entropy = -407.76836859 energy(sigma->0) = -407.77945654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14096 total energy-change (2. order) :-0.6547916E+00 (-0.2185213E-01) number of electron 674.0000010 magnetization 34.9294858 augmentation part 200.2110189 magnetization 25.2348668 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.211665 electrons x Angstroem Tr[quadrupol] -14407.773057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001311 eV added-field ion interaction 15.041393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54099E+00 rms(broyden)= 0.54097E+00 rms(prec ) = 0.54958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 6.5100 4.9134 2.2416 1.4664 1.4664 1.1715 1.1715 0.7499 0.7499 0.7040 0.7040 0.5290 0.4033 0.4033 0.4094 0.1243 0.3483 0.3022 0.2613 0.2370 0.2461 0.1891 0.1949 0.1732 0.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.69236363 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402841.74850625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97860284 PAW double counting = 62874.83046340 -61251.99839820 entropy T*S EENTRO = -0.01076778 eigenvalues EBANDS = -2417.36561755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43979209 eV energy without entropy = -408.42902431 energy(sigma->0) = -408.43620283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) : 0.1464925E+00 (-0.4029743E-02) number of electron 674.0000010 magnetization 25.2176918 augmentation part 200.2113713 magnetization 14.9416953 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.270952 electrons x Angstroem Tr[quadrupol] -14406.732673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002148 eV added-field ion interaction 14.404038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61902E+00 rms(broyden)= 0.61902E+00 rms(prec ) = 0.62247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 6.3229 2.1627 1.7444 1.7444 1.5636 1.5636 1.1142 1.1142 0.7503 0.7503 0.6825 0.6825 0.5556 0.5556 0.4043 0.4043 0.1243 0.3425 0.3002 0.2598 0.2598 0.2373 0.1891 0.1948 0.2145 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.05417159 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402829.64582579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.30770241 PAW double counting = 62893.27348965 -61270.47230734 entropy T*S EENTRO = -0.00701962 eigenvalues EBANDS = -2428.98557832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29329961 eV energy without entropy = -408.28627998 energy(sigma->0) = -408.29095973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15162 total energy-change (2. order) :-0.2028654E+01 (-0.6456546E-01) number of electron 674.0000010 magnetization 18.5782829 augmentation part 200.1515150 magnetization 11.4175695 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.061151 electrons x Angstroem Tr[quadrupol] -14410.763437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -2.703468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47913E+00 rms(broyden)= 0.47911E+00 rms(prec ) = 0.49053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 8.7633 2.0266 2.0266 2.1231 1.6903 1.6903 1.1736 1.1736 0.7501 0.7501 0.7439 0.7439 0.6138 0.6138 0.4047 0.4047 0.1243 0.3579 0.3150 0.2949 0.2659 0.2530 0.2373 0.1733 0.1891 0.1942 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94870411 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402889.18419558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05138048 PAW double counting = 62804.29288722 -61181.15605997 entropy T*S EENTRO = -0.02233990 eigenvalues EBANDS = -2352.43439736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32195319 eV energy without entropy = -410.29961328 energy(sigma->0) = -410.31450655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14887 total energy-change (2. order) :-0.1452166E+01 (-0.5856096E-01) number of electron 674.0000010 magnetization 11.9189073 augmentation part 200.0188811 magnetization 7.7616135 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.374400 electrons x Angstroem Tr[quadrupol] -14415.033225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004101 eV added-field ion interaction -9.849816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57561E+00 rms(broyden)= 0.57559E+00 rms(prec ) = 0.60842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 11.7423 2.0915 2.0915 2.0700 1.8348 1.8348 1.1786 1.1786 0.7508 0.7508 0.7855 0.7855 0.6070 0.6070 0.4046 0.4046 0.4553 0.1243 0.3581 0.3015 0.2926 0.2622 0.2372 0.2472 0.1733 0.1950 0.1890 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79836485 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402949.16257348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86792918 PAW double counting = 62761.41677267 -61138.13253287 entropy T*S EENTRO = -0.02258746 eigenvalues EBANDS = -2285.72155962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77411892 eV energy without entropy = -411.75153146 energy(sigma->0) = -411.76658976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14195 total energy-change (2. order) :-0.1257013E+01 (-0.2793930E-01) number of electron 674.0000010 magnetization 5.6021135 augmentation part 199.9615281 magnetization 3.8039723 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.572883 electrons x Angstroem Tr[quadrupol] -14417.654626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009601 eV added-field ion interaction -35.582668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52479E+00 rms(broyden)= 0.52477E+00 rms(prec ) = 0.56834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 14.5112 1.9600 1.9600 2.0717 1.9417 1.9417 1.0856 1.0856 0.8782 0.8782 0.7518 0.7518 0.6266 0.6266 0.5035 0.4043 0.4043 0.3902 0.1243 0.3371 0.2982 0.2630 0.2630 0.2373 0.2531 0.1733 0.1950 0.1891 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.06001177 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402991.05895735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62016756 PAW double counting = 62726.80314080 -61103.66890633 entropy T*S EENTRO = 0.00447899 eigenvalues EBANDS = -2217.97313497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.03113172 eV energy without entropy = -413.03561071 energy(sigma->0) = -413.03262472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13154 total energy-change (2. order) :-0.7590293E+00 (-0.1783259E-01) number of electron 674.0000010 magnetization 4.1991410 augmentation part 199.9946727 magnetization 3.2896378 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.757728 electrons x Angstroem Tr[quadrupol] -14419.528668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016797 eV added-field ion interaction -56.106772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35017E+00 rms(broyden)= 0.35017E+00 rms(prec ) = 0.40030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 14.9550 1.9155 1.9155 2.0698 1.9598 1.9598 1.0599 1.0599 0.9221 0.9221 0.7520 0.7520 0.6168 0.6168 0.4044 0.4044 0.4373 0.4373 0.1243 0.3453 0.2902 0.2751 0.2751 0.2596 0.2380 0.2288 0.1733 0.1950 0.1891 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.52871234 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403017.19096567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79832438 PAW double counting = 62674.66600470 -61051.65433782 entropy T*S EENTRO = 0.01004522 eigenvalues EBANDS = -2171.13001200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79016104 eV energy without entropy = -413.80020625 energy(sigma->0) = -413.79350944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.2055738E+00 (-0.1725183E-02) number of electron 674.0000010 magnetization 4.4217377 augmentation part 200.0101794 magnetization 3.7923671 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.786959 electrons x Angstroem Tr[quadrupol] -14419.699459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018118 eV added-field ion interaction -62.967116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31217E+00 rms(broyden)= 0.31217E+00 rms(prec ) = 0.36374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 14.9259 1.9414 1.9414 2.0224 1.9546 1.9546 1.1282 1.1282 0.8881 0.8881 0.7527 0.7527 0.6204 0.6204 0.5401 0.5401 0.4043 0.4043 0.4378 0.3595 0.1243 0.3069 0.2900 0.2620 0.2496 0.2369 0.2244 0.1733 0.1950 0.1891 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.66704816 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403019.14668197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54438325 PAW double counting = 62672.46091129 -61049.58839545 entropy T*S EENTRO = 0.00401279 eigenvalues EBANDS = -2162.11908072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99573484 eV energy without entropy = -413.99974763 energy(sigma->0) = -413.99707243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) :-0.1417477E+00 (-0.7637124E-03) number of electron 674.0000010 magnetization 4.0086112 augmentation part 200.0213229 magnetization 3.3828682 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.767478 electrons x Angstroem Tr[quadrupol] -14419.367223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017232 eV added-field ion interaction -63.698291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28818E+00 rms(broyden)= 0.28818E+00 rms(prec ) = 0.33888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 16.8932 1.9232 1.9232 2.0660 2.0660 1.6299 1.6299 1.5946 0.9335 0.9335 0.7504 0.7504 0.7711 0.7711 0.6123 0.6123 0.5513 0.4045 0.4045 0.3696 0.1243 0.3199 0.3007 0.2686 0.2644 0.2373 0.2489 0.1950 0.1890 0.1883 0.1733 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.93675893 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -403012.22252478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35440499 PAW double counting = 62689.34083913 -61066.65727653 entropy T*S EENTRO = 0.00429208 eigenvalues EBANDS = -2168.07604418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13748254 eV energy without entropy = -414.14177463 energy(sigma->0) = -414.13891324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12870 total energy-change (2. order) :-0.5306700E+00 (-0.4713747E-02) number of electron 674.0000010 magnetization 1.6228877 augmentation part 200.0894551 magnetization 1.1218816 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.764089 electrons x Angstroem Tr[quadrupol] -14418.999500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017080 eV added-field ion interaction -61.137235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21166E+00 rms(broyden)= 0.21166E+00 rms(prec ) = 0.23801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 19.8588 2.3437 2.3437 1.7781 1.7781 1.7318 1.7318 1.4523 1.0026 1.0026 0.7505 0.7505 0.7373 0.7373 0.6302 0.6302 0.5946 0.4046 0.4046 0.4316 0.1243 0.3543 0.3000 0.3000 0.2642 0.2585 0.2372 0.2469 0.1950 0.1891 0.1881 0.1733 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.49796625 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402986.81927222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59071750 PAW double counting = 62730.05428480 -61108.12627779 entropy T*S EENTRO = 0.00242525 eigenvalues EBANDS = -2195.05006418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66815259 eV energy without entropy = -414.67057784 energy(sigma->0) = -414.66896101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12568 total energy-change (2. order) :-0.1786325E+00 (-0.3454058E-02) number of electron 674.0000010 magnetization 0.6721737 augmentation part 200.1445130 magnetization 0.6463389 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.813731 electrons x Angstroem Tr[quadrupol] -14419.541492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019371 eV added-field ion interaction -62.681392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16207E+00 rms(broyden)= 0.16207E+00 rms(prec ) = 0.18634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 21.9203 2.5362 2.5362 1.7448 1.7448 1.7069 1.7069 1.4530 1.0939 1.0939 0.7511 0.7511 0.7799 0.7799 0.6431 0.6431 0.6074 0.5443 0.4046 0.4046 0.1243 0.3673 0.3363 0.3021 0.2862 0.2634 0.2373 0.2522 0.2463 0.1950 0.1891 0.1881 0.1733 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.95151826 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402979.13284507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23280125 PAW double counting = 62717.14839327 -61095.52062303 entropy T*S EENTRO = 0.00062062 eigenvalues EBANDS = -2200.70871823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84678512 eV energy without entropy = -414.84740574 energy(sigma->0) = -414.84699199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.5721110E-01 (-0.9865682E-03) number of electron 674.0000010 magnetization 0.7907605 augmentation part 200.1543700 magnetization 0.9406778 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.808935 electrons x Angstroem Tr[quadrupol] -14419.631667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019144 eV added-field ion interaction -59.898423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16283E+00 rms(broyden)= 0.16283E+00 rms(prec ) = 0.19617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 22.2324 2.6343 2.6343 1.7492 1.7492 1.7237 1.7237 1.3961 1.1359 1.1359 0.7513 0.7513 0.7876 0.7876 0.6411 0.6411 0.5763 0.5763 0.4045 0.4045 0.1243 0.3704 0.3704 0.3180 0.2883 0.2883 0.2642 0.2371 0.2489 0.2456 0.1950 0.1891 0.1880 0.1733 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.73471470 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402970.80651691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09209378 PAW double counting = 62717.64950068 -61096.11272190 entropy T*S EENTRO = 0.00044810 eigenvalues EBANDS = -2211.64358247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90399621 eV energy without entropy = -414.90444431 energy(sigma->0) = -414.90414558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.1063398E+00 (-0.5079159E-03) number of electron 674.0000010 magnetization 1.0495105 augmentation part 200.1613774 magnetization 1.1667700 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.772253 electrons x Angstroem Tr[quadrupol] -14419.245550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017447 eV added-field ion interaction -54.878186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14350E+00 rms(broyden)= 0.14350E+00 rms(prec ) = 0.17798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 22.4027 2.7576 2.7576 1.7570 1.7570 1.7348 1.7348 1.2961 1.1661 1.1661 0.7512 0.7512 0.8688 0.8688 0.6807 0.6807 0.6117 0.6117 0.5648 0.4045 0.4045 0.3904 0.1243 0.3465 0.2996 0.2996 0.2651 0.2606 0.2481 0.2370 0.2370 0.1950 0.1891 0.1880 0.1733 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.75664846 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402956.08200901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91475486 PAW double counting = 62730.10166086 -61108.68310436 entropy T*S EENTRO = 0.00023770 eigenvalues EBANDS = -2231.20059234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01033603 eV energy without entropy = -415.01057372 energy(sigma->0) = -415.01041526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11605 total energy-change (2. order) :-0.1139120E+00 (-0.1042752E-02) number of electron 674.0000010 magnetization 1.2402096 augmentation part 200.1742733 magnetization 1.2945738 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.710736 electrons x Angstroem Tr[quadrupol] -14418.366236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014778 eV added-field ion interaction -48.386074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12217E+00 rms(broyden)= 0.12217E+00 rms(prec ) = 0.14578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 22.4990 2.8172 2.8172 1.7603 1.7603 1.7268 1.7268 1.2102 1.2102 1.1153 1.0457 1.0457 0.7509 0.7509 0.7175 0.7175 0.6292 0.6292 0.5665 0.4045 0.4045 0.3932 0.1243 0.3507 0.3025 0.3009 0.2732 0.2627 0.2374 0.2471 0.2471 0.1950 0.1733 0.1703 0.1891 0.1880 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.25142962 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402929.19666158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68968181 PAW double counting = 62741.34049702 -61120.03722442 entropy T*S EENTRO = -0.00032602 eigenvalues EBANDS = -2264.35371231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12424807 eV energy without entropy = -415.12392205 energy(sigma->0) = -415.12413939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11869 total energy-change (2. order) :-0.9070375E-01 (-0.1104127E-02) number of electron 674.0000010 magnetization 1.2654027 augmentation part 200.1912415 magnetization 1.2644216 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.637526 electrons x Angstroem Tr[quadrupol] -14417.344812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011890 eV added-field ion interaction -39.597778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85656E-01 rms(broyden)= 0.85654E-01 rms(prec ) = 0.94859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 22.5756 2.8173 2.8173 1.7664 1.7664 1.7229 1.6931 1.6931 1.0706 1.0706 1.0906 1.0906 0.7507 0.7507 0.7288 0.7288 0.6261 0.6261 0.5390 0.4045 0.4045 0.4438 0.1243 0.3752 0.3543 0.3042 0.3001 0.2681 0.2629 0.2486 0.2371 0.2379 0.1950 0.1891 0.1880 0.1733 0.1696 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.04261333 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402897.33480662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47606192 PAW double counting = 62745.56282979 -61124.32185550 entropy T*S EENTRO = -0.00066063 eigenvalues EBANDS = -2304.82120191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21495181 eV energy without entropy = -415.21429118 energy(sigma->0) = -415.21473160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.1322600E+00 (-0.5469279E-03) number of electron 674.0000010 magnetization 1.2401036 augmentation part 200.2052535 magnetization 1.2025065 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.573723 electrons x Angstroem Tr[quadrupol] -14416.398016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009629 eV added-field ion interaction -33.923091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64030E-01 rms(broyden)= 0.64029E-01 rms(prec ) = 0.66018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 22.5902 2.9050 2.9050 2.1213 1.7745 1.7745 1.7013 1.7013 1.1001 1.1001 1.0449 1.0449 0.7508 0.7508 0.7347 0.7347 0.6281 0.6281 0.5569 0.5569 0.5147 0.4045 0.4045 0.3775 0.1243 0.3409 0.3003 0.2920 0.2656 0.2619 0.2479 0.2374 0.2401 0.1950 0.1891 0.1880 0.1733 0.1703 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.71956079 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402872.43001827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26289269 PAW double counting = 62741.20843058 -61119.93632918 entropy T*S EENTRO = -0.00076316 eigenvalues EBANDS = -2335.35305311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34721185 eV energy without entropy = -415.34644869 energy(sigma->0) = -415.34695747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.1233885E+00 (-0.5616811E-03) number of electron 674.0000010 magnetization 1.1763799 augmentation part 200.2204372 magnetization 1.0958831 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.493863 electrons x Angstroem Tr[quadrupol] -14415.436821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007135 eV added-field ion interaction -24.780608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49910E-01 rms(broyden)= 0.49908E-01 rms(prec ) = 0.51257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 22.5714 3.2502 3.2502 2.2460 1.7798 1.7798 1.7641 1.7641 1.2132 1.2132 0.7510 0.7510 0.8831 0.8831 0.8730 0.8730 0.7358 0.7358 0.6324 0.6324 0.5695 0.4045 0.4045 0.3845 0.1243 0.3536 0.3123 0.3018 0.2933 0.2654 0.2623 0.2486 0.2378 0.2378 0.1950 0.1891 0.1880 0.1733 0.1704 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.86453773 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402845.23430979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06701944 PAW double counting = 62737.68497130 -61116.37069538 entropy T*S EENTRO = -0.00069320 eigenvalues EBANDS = -2371.66349822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47060032 eV energy without entropy = -415.46990711 energy(sigma->0) = -415.47036925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12476 total energy-change (2. order) :-0.8080305E-01 (-0.1142524E-02) number of electron 674.0000010 magnetization 0.8704763 augmentation part 200.2450989 magnetization 0.7351429 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.365335 electrons x Angstroem Tr[quadrupol] -14413.784056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003905 eV added-field ion interaction -12.881366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50817E-01 rms(broyden)= 0.50814E-01 rms(prec ) = 0.54464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 22.6140 3.9615 3.0844 2.2166 1.7798 1.7798 1.7418 1.7418 1.3825 1.3825 1.1598 0.9305 0.9305 0.7509 0.7509 0.7219 0.7219 0.7691 0.6472 0.6472 0.5923 0.4045 0.4045 0.4373 0.3811 0.1243 0.3422 0.3028 0.3028 0.2837 0.2649 0.2614 0.2483 0.2376 0.2382 0.1950 0.1891 0.1880 0.1733 0.1704 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.76701045 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402801.30294546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87288739 PAW double counting = 62744.20737627 -61122.93974372 entropy T*S EENTRO = -0.00068653 eigenvalues EBANDS = -2427.33736958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55140336 eV energy without entropy = -415.55071683 energy(sigma->0) = -415.55117452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11690 total energy-change (2. order) :-0.6408224E-01 (-0.6499021E-03) number of electron 674.0000010 magnetization 0.4086101 augmentation part 200.2633571 magnetization 0.2956515 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.291481 electrons x Angstroem Tr[quadrupol] -14412.529317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002486 eV added-field ion interaction -8.538027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49908E-01 rms(broyden)= 0.49906E-01 rms(prec ) = 0.55576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 22.7649 5.9547 2.3996 2.3996 2.2008 1.7786 1.7786 1.6797 1.6797 1.2541 1.2541 0.9991 0.9991 0.7509 0.7509 0.7202 0.7202 0.7110 0.7110 0.6668 0.6668 0.5624 0.4045 0.4045 0.3927 0.1243 0.3548 0.3321 0.2984 0.2984 0.2683 0.2634 0.2555 0.2484 0.2378 0.2378 0.1950 0.1891 0.1880 0.1733 0.1704 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11176894 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402771.25361231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73323083 PAW double counting = 62752.06306345 -61130.88534733 entropy T*S EENTRO = -0.00084294 eigenvalues EBANDS = -2461.56581404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61548560 eV energy without entropy = -415.61464266 energy(sigma->0) = -415.61520462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) :-0.7256096E-01 (-0.6167240E-03) number of electron 674.0000010 magnetization 0.2247926 augmentation part 200.2745066 magnetization 0.1913721 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.267864 electrons x Angstroem Tr[quadrupol] -14411.055925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002099 eV added-field ion interaction -19.035057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43054E-01 rms(broyden)= 0.43053E-01 rms(prec ) = 0.49115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 22.7453 7.5896 2.4552 2.4552 2.3150 1.7788 1.7788 1.6795 1.6795 1.2955 1.2955 1.0248 1.0248 0.7509 0.7509 0.7247 0.7247 0.7667 0.7667 0.6353 0.6353 0.5555 0.4954 0.4045 0.4045 0.1243 0.3743 0.3551 0.3238 0.2977 0.2977 0.2654 0.2626 0.2483 0.2483 0.2377 0.2377 0.1950 0.1891 0.1880 0.1733 0.1704 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.61512545 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402753.78956720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62908254 PAW double counting = 62756.13689144 -61135.02006589 entropy T*S EENTRO = -0.00084877 eigenvalues EBANDS = -2468.44073194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68804657 eV energy without entropy = -415.68719780 energy(sigma->0) = -415.68776364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11353 total energy-change (2. order) :-0.6940433E-01 (-0.4648278E-03) number of electron 674.0000010 magnetization 0.3064696 augmentation part 200.2742757 magnetization 0.3043117 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.238780 electrons x Angstroem Tr[quadrupol] -14410.907121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001668 eV added-field ion interaction -11.268868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31833E-01 rms(broyden)= 0.31832E-01 rms(prec ) = 0.33991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 22.5393 8.6432 2.5395 2.4149 2.4149 1.7806 1.7806 1.6906 1.6906 1.3996 1.3996 1.0534 1.0534 0.7509 0.7509 0.8686 0.8686 0.7216 0.7216 0.6406 0.6406 0.5754 0.5754 0.4045 0.4045 0.3963 0.1243 0.3660 0.3467 0.3040 0.3040 0.2940 0.2650 0.2622 0.2486 0.2454 0.2378 0.2378 0.1950 0.1891 0.1880 0.1733 0.1704 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38174577 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402744.40750235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55223583 PAW double counting = 62761.37192332 -61140.28248849 entropy T*S EENTRO = -0.00067815 eigenvalues EBANDS = -2485.55475464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75745090 eV energy without entropy = -415.75677274 energy(sigma->0) = -415.75722485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11492 total energy-change (2. order) :-0.6433301E-01 (-0.4136902E-03) number of electron 674.0000010 magnetization -0.0784483 augmentation part 200.2644769 magnetization -0.1009127 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.240209 electrons x Angstroem Tr[quadrupol] -14410.802758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001688 eV added-field ion interaction -8.469531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33674E-01 rms(broyden)= 0.33674E-01 rms(prec ) = 0.36934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 23.3780 6.6861 3.0027 1.6528 1.6528 1.9438 1.8110 1.8110 1.6811 1.6811 0.8802 0.8802 0.6968 0.6968 0.7489 0.7489 0.6249 0.6249 0.5964 0.4888 0.4888 0.3761 0.3761 0.1428 0.3393 0.3239 0.1669 0.1703 0.1732 0.1950 0.1889 0.1889 0.2994 0.2968 0.2842 0.2634 0.2374 0.2479 0.2445 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.18106211 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402741.61331774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50368093 PAW double counting = 62766.63882683 -61145.54777878 entropy T*S EENTRO = -0.00083407 eigenvalues EBANDS = -2491.16549100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82178391 eV energy without entropy = -415.82094984 energy(sigma->0) = -415.82150589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12184 total energy-change (2. order) : 0.1864222E-01 (-0.4832421E-03) number of electron 674.0000010 magnetization 0.0186192 augmentation part 200.2451441 magnetization 0.0771511 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.315567 electrons x Angstroem Tr[quadrupol] -14411.609041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002913 eV added-field ion interaction -11.126615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17542E-01 rms(broyden)= 0.17536E-01 rms(prec ) = 0.18499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 23.2183 8.1702 3.0116 1.6556 1.6556 2.1129 1.9256 1.9256 1.6857 1.6857 0.9357 0.9357 0.6983 0.6983 0.7726 0.7726 0.7436 0.6268 0.6268 0.5851 0.4372 0.3891 0.3891 0.1446 0.3481 0.1669 0.1704 0.1732 0.1950 0.1889 0.1889 0.3227 0.3049 0.2960 0.2937 0.2849 0.2629 0.2375 0.2482 0.2457 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.52275348 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402762.07313186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60097479 PAW double counting = 62755.02232890 -61133.80348241 entropy T*S EENTRO = -0.00062016 eigenvalues EBANDS = -2468.25403223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80314169 eV energy without entropy = -415.80252153 energy(sigma->0) = -415.80293497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11116 total energy-change (2. order) :-0.4540874E-01 (-0.1773875E-03) number of electron 674.0000010 magnetization 0.0810644 augmentation part 200.2382776 magnetization 0.1050284 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.309771 electrons x Angstroem Tr[quadrupol] -14410.739611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002807 eV added-field ion interaction -22.937313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11332E-01 rms(broyden)= 0.11331E-01 rms(prec ) = 0.12020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 23.1662 9.5014 3.0199 2.1350 2.1350 1.6564 1.6564 1.9821 1.6584 1.6584 0.9454 0.9454 0.8510 0.8510 0.6998 0.6998 0.6694 0.6694 0.6415 0.6415 0.5032 0.4574 0.3851 0.3851 0.1317 0.3502 0.1666 0.1703 0.1732 0.1950 0.1888 0.1888 0.3245 0.3066 0.2995 0.2995 0.2745 0.2631 0.2483 0.2375 0.2436 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.71216171 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402759.70920634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56774410 PAW double counting = 62755.14503257 -61133.89324370 entropy T*S EENTRO = -0.00064805 eigenvalues EBANDS = -2458.85245853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84855043 eV energy without entropy = -415.84790238 energy(sigma->0) = -415.84833441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.4120584E-01 (-0.1117634E-03) number of electron 674.0000010 magnetization 0.0566920 augmentation part 200.2336011 magnetization 0.0545367 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.313559 electrons x Angstroem Tr[quadrupol] -14410.909658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002876 eV added-field ion interaction -17.604544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96217E-02 rms(broyden)= 0.96211E-02 rms(prec ) = 0.11532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 23.1839 10.2027 3.0214 2.2210 2.2210 1.6518 1.6518 1.9705 1.6637 1.6637 0.9262 0.9262 0.9568 0.9568 0.7081 0.7081 0.7361 0.7361 0.6476 0.6476 0.5474 0.4483 0.3904 0.3904 0.3909 0.1375 0.3446 0.1667 0.1703 0.1732 0.1950 0.1888 0.1888 0.3222 0.2985 0.2985 0.2889 0.2624 0.2375 0.2484 0.2445 0.2419 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.04486082 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402758.52753280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52870916 PAW double counting = 62754.01695543 -61132.74322451 entropy T*S EENTRO = -0.00079716 eigenvalues EBANDS = -2465.39079502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88975627 eV energy without entropy = -415.88895911 energy(sigma->0) = -415.88949055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.3450892E-01 (-0.3716592E-04) number of electron 674.0000010 magnetization 0.0297162 augmentation part 200.2348486 magnetization 0.0255020 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.324037 electrons x Angstroem Tr[quadrupol] -14411.071504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003072 eV added-field ion interaction -15.292467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10311E-01 rms(broyden)= 0.10310E-01 rms(prec ) = 0.13853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 23.1016 10.7731 3.0032 2.2909 2.2909 2.0739 1.6594 1.6594 1.6685 1.6685 1.1485 1.1485 0.9052 0.9052 0.7175 0.7175 0.7667 0.7667 0.6458 0.6458 0.5595 0.5425 0.4456 0.1376 0.3755 0.3755 0.3441 0.3316 0.3316 0.1667 0.1703 0.1732 0.1950 0.1888 0.1888 0.2970 0.2970 0.2947 0.2684 0.2628 0.2487 0.2375 0.2438 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.35674296 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402758.96156931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49147630 PAW double counting = 62752.61750062 -61131.34822831 entropy T*S EENTRO = -0.00083836 eigenvalues EBANDS = -2467.26141690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92426519 eV energy without entropy = -415.92342683 energy(sigma->0) = -415.92398574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.2797437E-01 (-0.2509307E-04) number of electron 674.0000010 magnetization 0.1085695 augmentation part 200.2368981 magnetization 0.1082232 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.336892 electrons x Angstroem Tr[quadrupol] -14411.252770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003320 eV added-field ion interaction -13.888822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85854E-02 rms(broyden)= 0.85852E-02 rms(prec ) = 0.11879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 17.7902 7.9763 2.5894 1.8670 1.8670 2.1298 2.1298 1.2757 1.2757 1.3305 1.0950 0.8798 0.8798 0.6497 0.6497 0.6311 0.6311 0.6276 0.6276 0.5407 0.4187 0.3722 0.3722 0.3562 0.1542 0.3255 0.1664 0.1703 0.1754 0.1877 0.1953 0.2108 0.2965 0.2852 0.2832 0.2616 0.2616 0.2388 0.2480 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.76013928 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402760.58633355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46379060 PAW double counting = 62751.56750941 -61130.30813317 entropy T*S EENTRO = -0.00076329 eigenvalues EBANDS = -2467.03051665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95223956 eV energy without entropy = -415.95147628 energy(sigma->0) = -415.95198513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.4296135E-02 (-0.1413064E-04) number of electron 674.0000010 magnetization 0.0877151 augmentation part 200.2384275 magnetization 0.0696206 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.343112 electrons x Angstroem Tr[quadrupol] -14411.339165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003444 eV added-field ion interaction -14.145251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54375E-02 rms(broyden)= 0.54370E-02 rms(prec ) = 0.57769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 17.7104 9.4331 2.4873 2.4873 1.6393 1.6393 1.9503 1.2395 1.2395 1.2732 1.2732 1.0585 1.0585 0.6464 0.6464 0.6550 0.6550 0.6353 0.6353 0.5741 0.4907 0.1293 0.3969 0.3698 0.3544 0.3320 0.3320 0.1661 0.1732 0.1704 0.1879 0.1953 0.2102 0.2970 0.2868 0.2777 0.2631 0.2389 0.2553 0.2485 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.50358612 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402762.60005651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46675315 PAW double counting = 62751.17370314 -61129.91785226 entropy T*S EENTRO = -0.00068938 eigenvalues EBANDS = -2464.76404776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95653570 eV energy without entropy = -415.95584632 energy(sigma->0) = -415.95630590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9412 total energy-change (2. order) :-0.1302718E-01 (-0.9714130E-05) number of electron 674.0000010 magnetization 0.0182138 augmentation part 200.2365134 magnetization 0.0030277 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.349101 electrons x Angstroem Tr[quadrupol] -14411.363252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003565 eV added-field ion interaction -14.392139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45296E-02 rms(broyden)= 0.45294E-02 rms(prec ) = 0.55900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 17.8585 9.6617 2.5718 2.5718 1.6248 1.6248 2.0116 1.3458 1.3458 1.3498 1.3498 1.0814 1.0814 0.6353 0.6353 0.6776 0.6776 0.6740 0.6740 0.5835 0.5605 0.4826 0.1347 0.3794 0.3794 0.3546 0.3309 0.3309 0.1661 0.1736 0.1704 0.1879 0.1953 0.2100 0.2968 0.2866 0.2769 0.2631 0.2533 0.2490 0.2392 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.25657717 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402763.53052993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45795592 PAW double counting = 62751.25497092 -61129.99650526 entropy T*S EENTRO = -0.00072095 eigenvalues EBANDS = -2463.59337855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96956287 eV energy without entropy = -415.96884192 energy(sigma->0) = -415.96932256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9201 total energy-change (2. order) :-0.6522234E-02 (-0.7818606E-05) number of electron 674.0000010 magnetization -0.0344073 augmentation part 200.2358137 magnetization -0.0356197 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.359416 electrons x Angstroem Tr[quadrupol] -14411.418422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003779 eV added-field ion interaction -15.889730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33121E-02 rms(broyden)= 0.33118E-02 rms(prec ) = 0.43756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 18.1920 9.6312 2.8254 2.3650 2.3650 1.6913 1.6913 1.4578 1.4578 1.3581 1.2040 0.9642 0.9642 0.9831 0.6441 0.6441 0.6897 0.6897 0.6675 0.5828 0.5828 0.5243 0.1310 0.4077 0.3686 0.3686 0.3566 0.1661 0.1735 0.1704 0.1879 0.1953 0.2095 0.3222 0.3222 0.2956 0.2859 0.2757 0.2631 0.2531 0.2492 0.2391 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.75877285 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402765.88954083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45591068 PAW double counting = 62750.96705369 -61129.71114859 entropy T*S EENTRO = -0.00072067 eigenvalues EBANDS = -2459.73848004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97608511 eV energy without entropy = -415.97536444 energy(sigma->0) = -415.97584489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8492 total energy-change (2. order) :-0.2996703E-02 (-0.5620153E-05) number of electron 674.0000010 magnetization -0.0432404 augmentation part 200.2360001 magnetization -0.0327578 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.366825 electrons x Angstroem Tr[quadrupol] -14411.387809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003937 eV added-field ion interaction -18.406214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29512E-02 rms(broyden)= 0.29509E-02 rms(prec ) = 0.32297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 18.1465 10.1054 3.1453 2.3772 2.3772 1.7502 1.7502 1.5485 1.5485 1.3591 1.1880 1.1880 0.9569 0.9569 0.6513 0.6513 0.7055 0.7055 0.7026 0.5802 0.5369 0.5369 0.4893 0.1292 0.3822 0.3822 0.3783 0.3615 0.3289 0.1662 0.1734 0.1704 0.1880 0.1953 0.2092 0.3079 0.2965 0.2840 0.2756 0.2631 0.2393 0.2424 0.2489 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.24213068 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402767.52103969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45503193 PAW double counting = 62750.71833693 -61129.46557743 entropy T*S EENTRO = -0.00069059 eigenvalues EBANDS = -2455.58934145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97908181 eV energy without entropy = -415.97839122 energy(sigma->0) = -415.97885162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7661 total energy-change (2. order) :-0.1639070E-02 (-0.3173113E-05) number of electron 674.0000010 magnetization -0.0341699 augmentation part 200.2358022 magnetization -0.0218386 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.369585 electrons x Angstroem Tr[quadrupol] -14411.349702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003996 eV added-field ion interaction -19.647405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27159E-02 rms(broyden)= 0.27157E-02 rms(prec ) = 0.29470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2295 12.6075 8.8126 3.1960 2.2682 2.2682 1.5375 1.5375 1.4233 1.4233 1.0460 1.0460 1.1056 1.1056 0.7267 0.7267 0.7571 0.5891 0.5891 0.5683 0.5247 0.1260 0.4097 0.3676 0.3676 0.3497 0.3497 0.1662 0.1704 0.1737 0.1877 0.2015 0.3285 0.3033 0.2946 0.2757 0.2636 0.2367 0.2432 0.2496 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.00088019 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402767.99761170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45408513 PAW double counting = 62750.72410250 -61129.47072435 entropy T*S EENTRO = -0.00069468 eigenvalues EBANDS = -2453.87282578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98072088 eV energy without entropy = -415.98002620 energy(sigma->0) = -415.98048932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7060 total energy-change (2. order) :-0.9516924E-03 (-0.1684729E-05) number of electron 674.0000010 magnetization -0.0223327 augmentation part 200.2356153 magnetization -0.0122235 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.371707 electrons x Angstroem Tr[quadrupol] -14411.309967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004042 eV added-field ion interaction -20.869242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18105E-02 rms(broyden)= 0.18103E-02 rms(prec ) = 0.19194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 12.6830 8.7582 3.8103 2.2841 2.2841 1.3892 1.3892 1.4228 1.4228 1.2847 1.2847 1.1082 1.1082 0.7435 0.7435 0.7287 0.6330 0.6330 0.5416 0.5416 0.4525 0.1392 0.3923 0.3679 0.3679 0.1663 0.1704 0.1742 0.1876 0.2020 0.3526 0.3459 0.3124 0.3032 0.2361 0.2798 0.2726 0.2633 0.2432 0.2498 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.77899753 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402768.48341819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45431447 PAW double counting = 62750.99384593 -61129.74085163 entropy T*S EENTRO = -0.00070738 eigenvalues EBANDS = -2452.16592111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98167257 eV energy without entropy = -415.98096519 energy(sigma->0) = -415.98143678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6604 total energy-change (2. order) :-0.3479444E-03 (-0.8092264E-06) number of electron 674.0000010 magnetization -0.0169770 augmentation part 200.2355087 magnetization -0.0097624 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.373791 electrons x Angstroem Tr[quadrupol] -14411.218380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004087 eV added-field ion interaction -23.216782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11698E-02 rms(broyden)= 0.11695E-02 rms(prec ) = 0.12907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 12.6482 8.9376 4.0276 2.3333 2.3333 1.3509 1.3509 1.6105 1.6105 1.3064 1.3064 1.0295 0.9070 0.9070 0.7393 0.7393 0.8097 0.5819 0.5819 0.5680 0.5375 0.1399 0.3938 0.3676 0.3676 0.3487 0.3487 0.1662 0.1704 0.1739 0.1879 0.2032 0.2161 0.3134 0.3021 0.2852 0.2766 0.2639 0.2430 0.2430 0.2558 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.43141163 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402769.04934911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45526386 PAW double counting = 62751.12145854 -61129.86843732 entropy T*S EENTRO = -0.00071294 eigenvalues EBANDS = -2449.25372299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98202052 eV energy without entropy = -415.98130758 energy(sigma->0) = -415.98178287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5475 total energy-change (2. order) :-0.2522474E-03 (-0.2867632E-06) number of electron 674.0000010 magnetization -0.0114652 augmentation part 200.2353729 magnetization -0.0062311 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.375137 electrons x Angstroem Tr[quadrupol] -14411.177568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004117 eV added-field ion interaction -24.419607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84598E-03 rms(broyden)= 0.84551E-03 rms(prec ) = 0.90890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 12.6557 9.0185 4.0829 2.3482 2.3482 1.8393 1.8393 1.4145 1.4145 1.3847 1.1364 1.1364 0.8858 0.8858 0.8227 0.7263 0.7263 0.7327 0.6171 0.6077 0.5503 0.1337 0.3885 0.3885 0.4020 0.1663 0.1704 0.1739 0.1875 0.1993 0.1993 0.3778 0.3420 0.3420 0.3131 0.3031 0.2794 0.2765 0.2628 0.2558 0.2406 0.2490 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.22855800 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402769.45741259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45584402 PAW double counting = 62751.28440197 -61130.03201997 entropy T*S EENTRO = -0.00072323 eigenvalues EBANDS = -2447.64298877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98227277 eV energy without entropy = -415.98154954 energy(sigma->0) = -415.98203169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5241 total energy-change (2. order) :-0.1653400E-03 (-0.1686361E-06) number of electron 674.0000010 magnetization -0.0043583 augmentation part 200.2354574 magnetization -0.0011070 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.375760 electrons x Angstroem Tr[quadrupol] -14411.184463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004131 eV added-field ion interaction -24.460180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66734E-03 rms(broyden)= 0.66677E-03 rms(prec ) = 0.72588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 12.6152 9.4443 4.2502 2.3477 2.3477 2.0305 2.0305 1.4553 1.4553 1.3700 1.1476 1.1476 0.9962 0.9962 0.9092 0.7264 0.7264 0.7957 0.6123 0.6123 0.5659 0.1240 0.4218 0.4218 0.1662 0.1704 0.1735 0.1876 0.1982 0.1982 0.3966 0.3734 0.3734 0.3352 0.3352 0.3123 0.3014 0.2795 0.2758 0.2636 0.2403 0.2427 0.2558 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.18797112 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402769.64071082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45596179 PAW double counting = 62751.23457376 -61129.98164371 entropy T*S EENTRO = -0.00072287 eigenvalues EBANDS = -2447.41993519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98243811 eV energy without entropy = -415.98171523 energy(sigma->0) = -415.98219715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4909 total energy-change (2. order) :-0.1349605E-03 (-0.1706248E-06) number of electron 674.0000010 magnetization -0.0047305 augmentation part 200.2355754 magnetization -0.0034052 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.376795 electrons x Angstroem Tr[quadrupol] -14411.138477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004153 eV added-field ion interaction -25.651728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53667E-03 rms(broyden)= 0.53595E-03 rms(prec ) = 0.63530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2041 11.6725 7.3529 4.1216 2.1794 2.1794 2.0225 1.2622 1.2622 1.6280 1.1394 0.9964 0.9964 1.0187 0.8702 0.8702 0.7531 0.6720 0.6087 0.6087 0.5891 0.1090 0.4221 0.3802 0.3675 0.3675 0.1662 0.1701 0.1873 0.2008 0.2091 0.3321 0.3193 0.2337 0.3014 0.2432 0.2539 0.2597 0.2818 0.2818 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.99639981 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402769.90564889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45616948 PAW double counting = 62751.08684945 -61129.83298822 entropy T*S EENTRO = -0.00072120 eigenvalues EBANDS = -2445.96470131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98257307 eV energy without entropy = -415.98185187 energy(sigma->0) = -415.98233267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3421 total energy-change (2. order) :-0.2064073E-04 (-0.5758595E-07) number of electron 674.0000010 magnetization 0.0038791 augmentation part 200.2356095 magnetization 0.0055057 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.377615 electrons x Angstroem Tr[quadrupol] -14411.148893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004172 eV added-field ion interaction -25.707547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40312E-03 rms(broyden)= 0.40218E-03 rms(prec ) = 0.48081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 11.5070 8.4121 4.0466 2.1954 2.1954 1.8932 1.8400 1.2005 1.2005 1.3803 1.1284 1.0891 1.0891 0.9388 0.9388 0.6964 0.6964 0.6286 0.6286 0.5816 0.1071 0.4427 0.4143 0.3756 0.3658 0.3658 0.1702 0.1662 0.1868 0.1984 0.2052 0.3295 0.3124 0.2338 0.2432 0.2527 0.2595 0.2830 0.2772 0.2772 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.94056321 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402770.13018065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45639221 PAW double counting = 62751.02998951 -61129.77638234 entropy T*S EENTRO = -0.00071649 eigenvalues EBANDS = -2445.68432697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98259371 eV energy without entropy = -415.98187721 energy(sigma->0) = -415.98235488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4459 total energy-change (2. order) :-0.4848717E-04 (-0.1107628E-06) number of electron 674.0000010 magnetization 0.0042660 augmentation part 200.2355446 magnetization 0.0040596 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.378098 electrons x Angstroem Tr[quadrupol] -14411.097631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004182 eV added-field ion interaction -26.868580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39975E-03 rms(broyden)= 0.39880E-03 rms(prec ) = 0.47246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2208 11.5132 8.6258 4.0524 2.2661 2.2661 2.0490 2.0490 1.1837 1.1837 1.5363 1.1392 1.0691 1.0691 0.9180 0.9180 0.7236 0.7236 0.6775 0.6316 0.5686 0.4680 0.1070 0.4219 0.3912 0.3686 0.3686 0.3569 0.1662 0.1703 0.1853 0.1853 0.2044 0.3274 0.3042 0.2319 0.2829 0.2829 0.2749 0.2428 0.2609 0.2534 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.77951963 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402770.28733831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45669338 PAW double counting = 62751.02379154 -61129.76956571 entropy T*S EENTRO = -0.00071865 eigenvalues EBANDS = -2444.36709189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98264219 eV energy without entropy = -415.98192355 energy(sigma->0) = -415.98240265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4612 total energy-change (2. order) :-0.6883333E-04 (-0.1062745E-06) number of electron 674.0000010 magnetization 0.0026745 augmentation part 200.2355359 magnetization 0.0022816 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.377060 electrons x Angstroem Tr[quadrupol] -14411.902257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004159 eV added-field ion interaction -11.044799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11639E-02 rms(broyden)= 0.11636E-02 rms(prec ) = 0.16762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 11.5417 8.9429 4.0767 2.8139 2.1999 2.1999 1.7346 1.7346 1.2096 1.2096 1.1518 1.1518 1.0785 0.8229 0.8229 0.8399 0.6912 0.6912 0.6514 0.6034 0.6034 0.0277 0.4695 0.4218 0.3899 0.3720 0.3720 0.3425 0.1662 0.1702 0.1837 0.1871 0.2024 0.3165 0.3037 0.2282 0.2847 0.2765 0.2684 0.2598 0.2428 0.2554 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.60332355 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402770.40220767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45669012 PAW double counting = 62750.97248629 -61129.71803410 entropy T*S EENTRO = -0.00071178 eigenvalues EBANDS = -2460.07632526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98271103 eV energy without entropy = -415.98199925 energy(sigma->0) = -415.98247377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2983 total energy-change (2. order) :-0.3234887E-04 (-0.1987253E-07) number of electron 674.0000010 magnetization 0.0020474 augmentation part 200.2355583 magnetization 0.0018579 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.376655 electrons x Angstroem Tr[quadrupol] -14412.301325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004150 eV added-field ion interaction -3.166379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98847E-03 rms(broyden)= 0.98809E-03 rms(prec ) = 0.14593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 11.5501 8.9259 4.0775 2.9027 2.2084 2.2084 1.7871 1.7871 1.2465 1.2465 1.1767 1.1767 0.9715 0.9715 0.8015 0.8015 0.7582 0.7582 0.6752 0.6102 0.6102 0.0222 0.4904 0.4304 0.3983 0.3983 0.3684 0.3507 0.3339 0.1661 0.1702 0.1840 0.1870 0.2018 0.2091 0.3127 0.2899 0.2830 0.2761 0.2426 0.2612 0.2491 0.2538 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48175181 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402770.38137024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45649831 PAW double counting = 62750.89926042 -61129.64438045 entropy T*S EENTRO = -0.00071368 eigenvalues EBANDS = -2467.97585735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98274338 eV energy without entropy = -415.98202969 energy(sigma->0) = -415.98250548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2452 total energy-change (2. order) :-0.8139017E-05 (-0.4966343E-08) number of electron 674.0000010 magnetization 0.0020474 augmentation part 200.2355583 magnetization 0.0018579 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.376720 electrons x Angstroem Tr[quadrupol] -14412.472620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004152 eV added-field ion interaction 0.205035 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85316420 Ewald energy TEWEN = 352793.23143450 -Hartree energ DENC = -402770.36849458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45639197 PAW double counting = 62750.86609053 -61129.61112823 entropy T*S EENTRO = -0.00071407 eigenvalues EBANDS = -2471.36012914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98275151 eV energy without entropy = -415.98203744 energy(sigma->0) = -415.98251349 -------------------------------------------------------------------------------------------------------- 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 -73.7354 2 -73.7241 3 -73.7305 4 -73.7303 5 -73.7400 6 -73.7371 7 -73.7359 8 -73.7411 9 -73.7340 10 -73.7249 11 -73.7314 12 -73.7184 13 -73.7311 14 -73.7195 15 -73.7414 16 -73.7348 17 -74.2432 18 -74.2592 19 -74.2481 20 -74.2470 21 -74.2371 22 -74.2568 23 -74.2507 24 -74.2694 25 -74.2536 26 -74.2453 27 -74.2445 28 -74.2416 29 -74.2537 30 -74.2466 31 -74.2447 32 -74.2621 33 -74.2926 34 -74.2422 35 -74.2753 36 -74.2516 37 -74.2329 38 -74.2342 39 -74.2431 40 -74.2378 41 -74.2582 42 -74.2500 43 -74.2520 44 -74.2544 45 -74.2427 46 -74.2508 47 -74.2608 48 -74.2369 49 -73.8412 50 -73.6943 51 -73.7558 52 -73.7207 53 -73.7595 54 -73.7230 55 -73.7524 56 -73.7382 57 -73.7226 58 -73.7401 59 -73.7294 60 -73.7481 61 -73.7553 62 -73.7570 63 -73.7331 64 -73.7361 65 -39.4075 66 -41.2142 67 -39.9308 68 -40.1194 69 -76.7243 70 -76.0646 71 -77.4434 72 -77.4957 73 -95.2214 E-fermi : -0.0813 XC(G=0): -5.1466 alpha+bet : -5.3835 Fermi energy: -0.0813438381 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.8630 1.00000 2 -22.5631 1.00000 3 -21.1663 1.00000 4 -20.7779 1.00000 5 -10.6391 1.00000 6 -9.6855 1.00000 7 -9.5081 1.00000 8 -8.8250 1.00000 9 -8.3224 1.00000 10 -7.8509 1.00000 11 -7.8484 1.00000 12 -7.8471 1.00000 13 -7.8411 1.00000 14 -7.8380 1.00000 15 -7.8358 1.00000 16 -7.7495 1.00000 17 -7.6740 1.00000 18 -7.3931 1.00000 19 -7.2109 1.00000 20 -7.1590 1.00000 21 -6.9148 1.00000 22 -6.9134 1.00000 23 -6.9118 1.00000 24 -6.7722 1.00000 25 -6.7714 1.00000 26 -6.7696 1.00000 27 -6.7632 1.00000 28 -6.7617 1.00000 29 -6.7534 1.00000 30 -6.7512 1.00000 31 -6.7482 1.00000 32 -6.7459 1.00000 33 -6.3126 1.00000 34 -6.3092 1.00000 35 -6.3073 1.00000 36 -6.0400 1.00000 37 -6.0177 1.00000 38 -6.0127 1.00000 39 -6.0117 1.00000 40 -6.0070 1.00000 41 -6.0036 1.00000 42 -6.0005 1.00000 43 -5.9967 1.00000 44 -5.9955 1.00000 45 -5.9950 1.00000 46 -5.9926 1.00000 47 -5.9910 1.00000 48 -5.9900 1.00000 49 -5.9844 1.00000 50 -5.9835 1.00000 51 -5.9237 1.00000 52 -5.9042 1.00000 53 -5.9001 1.00000 54 -5.8593 1.00000 55 -5.8430 1.00000 56 -5.8405 1.00000 57 -5.8375 1.00000 58 -5.8371 1.00000 59 -5.8332 1.00000 60 -5.7685 1.00000 61 -5.6524 1.00000 62 -5.6475 1.00000 63 -5.6457 1.00000 64 -5.6425 1.00000 65 -5.6388 1.00000 66 -5.6265 1.00000 67 -5.5263 1.00000 68 -5.5203 1.00000 69 -5.5168 1.00000 70 -5.5137 1.00000 71 -5.5123 1.00000 72 -5.5097 1.00000 73 -5.1753 1.00000 74 -5.1735 1.00000 75 -5.1706 1.00000 76 -5.1691 1.00000 77 -5.1683 1.00000 78 -5.1660 1.00000 79 -5.0924 1.00000 80 -5.0851 1.00000 81 -5.0755 1.00000 82 -5.0315 1.00000 83 -5.0210 1.00000 84 -5.0132 1.00000 85 -5.0093 1.00000 86 -5.0038 1.00000 87 -4.9984 1.00000 88 -4.9728 1.00000 89 -4.9712 1.00000 90 -4.9664 1.00000 91 -4.9650 1.00000 92 -4.9608 1.00000 93 -4.9583 1.00000 94 -4.9359 1.00000 95 -4.6613 1.00000 96 -4.6492 1.00000 97 -4.5726 1.00000 98 -4.5647 1.00000 99 -4.5542 1.00000 100 -4.5507 1.00000 101 -4.5436 1.00000 102 -4.5244 1.00000 103 -4.5145 1.00000 104 -4.5048 1.00000 105 -4.5041 1.00000 106 -4.5027 1.00000 107 -4.4965 1.00000 108 -4.4948 1.00000 109 -4.4916 1.00000 110 -4.4893 1.00000 111 -4.4868 1.00000 112 -4.4835 1.00000 113 -4.4774 1.00000 114 -4.4210 1.00000 115 -4.3798 1.00000 116 -4.3646 1.00000 117 -4.3617 1.00000 118 -4.3587 1.00000 119 -4.3577 1.00000 120 -4.3467 1.00000 121 -4.1853 1.00000 122 -4.1071 1.00000 123 -4.0829 1.00000 124 -4.0753 1.00000 125 -4.0712 1.00000 126 -4.0619 1.00000 127 -4.0579 1.00000 128 -4.0514 1.00000 129 -4.0489 1.00000 130 -3.9915 1.00000 131 -3.9834 1.00000 132 -3.9780 1.00000 133 -3.9700 1.00000 134 -3.9404 1.00000 135 -3.9236 1.00000 136 -3.9173 1.00000 137 -3.9149 1.00000 138 -3.9019 1.00000 139 -3.8967 1.00000 140 -3.8889 1.00000 141 -3.7783 1.00000 142 -3.7724 1.00000 143 -3.7697 1.00000 144 -3.7664 1.00000 145 -3.7587 1.00000 146 -3.7483 1.00000 147 -3.7476 1.00000 148 -3.7433 1.00000 149 -3.7286 1.00000 150 -3.6368 1.00000 151 -3.6352 1.00000 152 -3.5443 1.00000 153 -3.5389 1.00000 154 -3.5367 1.00000 155 -3.5345 1.00000 156 -3.5229 1.00000 157 -3.5146 1.00000 158 -3.4561 1.00000 159 -3.4439 1.00000 160 -3.4410 1.00000 161 -3.4312 1.00000 162 -3.2858 1.00000 163 -3.2848 1.00000 164 -3.2807 1.00000 165 -3.2783 1.00000 166 -3.2733 1.00000 167 -3.2637 1.00000 168 -3.1835 1.00000 169 -3.1813 1.00000 170 -3.1770 1.00000 171 -3.1736 1.00000 172 -3.1636 1.00000 173 -3.1629 1.00000 174 -3.1551 1.00000 175 -3.1245 1.00000 176 -3.1207 1.00000 177 -3.1111 1.00000 178 -3.1064 1.00000 179 -3.0939 1.00000 180 -3.0877 1.00000 181 -3.0852 1.00000 182 -3.0833 1.00000 183 -3.0819 1.00000 184 -3.0790 1.00000 185 -3.0748 1.00000 186 -3.0708 1.00000 187 -3.0687 1.00000 188 -3.0649 1.00000 189 -3.0625 1.00000 190 -3.0597 1.00000 191 -3.0563 1.00000 192 -3.0502 1.00000 193 -3.0476 1.00000 194 -3.0425 1.00000 195 -3.0148 1.00000 196 -2.9487 1.00000 197 -2.9428 1.00000 198 -2.9393 1.00000 199 -2.9350 1.00000 200 -2.9316 1.00000 201 -2.9118 1.00000 202 -2.8979 1.00000 203 -2.8836 1.00000 204 -2.8732 1.00000 205 -2.8675 1.00000 206 -2.8600 1.00000 207 -2.8530 1.00000 208 -2.8076 1.00000 209 -2.7900 1.00000 210 -2.7829 1.00000 211 -2.7769 1.00000 212 -2.7666 1.00000 213 -2.7561 1.00000 214 -2.7510 1.00000 215 -2.7486 1.00000 216 -2.7376 1.00000 217 -2.4705 1.00000 218 -2.4216 1.00000 219 -2.3886 1.00000 220 -2.3812 1.00000 221 -2.3726 1.00000 222 -2.3668 1.00000 223 -2.3619 1.00000 224 -2.3597 1.00000 225 -2.3180 1.00000 226 -2.3129 1.00000 227 -2.3082 1.00000 228 -2.3039 1.00000 229 -2.3013 1.00000 230 -2.2936 1.00000 231 -2.2508 1.00000 232 -2.2497 1.00000 233 -2.2438 1.00000 234 -2.1906 1.00000 235 -2.1775 1.00000 236 -2.1591 1.00000 237 -2.1101 1.00000 238 -2.1076 1.00000 239 -2.1041 1.00000 240 -2.0966 1.00000 241 -2.0926 1.00000 242 -2.0851 1.00000 243 -2.0233 1.00000 244 -2.0138 1.00000 245 -2.0122 1.00000 246 -2.0093 1.00000 247 -1.9401 1.00000 248 -1.8899 1.00000 249 -1.7474 1.00000 250 -1.7285 1.00000 251 -1.7163 1.00000 252 -1.7073 1.00000 253 -1.7060 1.00000 254 -1.7015 1.00000 255 -1.6628 1.00000 256 -1.6590 1.00000 257 -1.6428 1.00000 258 -1.6347 1.00000 259 -1.6299 1.00000 260 -1.6248 1.00000 261 -1.6239 1.00000 262 -1.6196 1.00000 263 -1.5986 1.00000 264 -1.5957 1.00000 265 -1.5926 1.00000 266 -1.5913 1.00000 267 -1.5826 1.00000 268 -1.5750 1.00000 269 -1.4369 1.00000 270 -1.4230 1.00000 271 -1.4175 1.00000 272 -1.4120 1.00000 273 -1.4052 1.00000 274 -1.4007 1.00000 275 -1.3772 1.00000 276 -1.3572 1.00000 277 -1.3532 1.00000 278 -1.3491 1.00000 279 -1.3372 1.00000 280 -1.3110 1.00000 281 -1.3042 1.00000 282 -1.2994 1.00000 283 -1.2983 1.00000 284 -1.2917 1.00000 285 -1.2677 1.00000 286 -1.2632 1.00000 287 -1.1846 1.00000 288 -1.1655 1.00000 289 -1.1507 1.00000 290 -1.1434 1.00000 291 -1.1381 1.00000 292 -1.1293 1.00000 293 -1.1270 1.00000 294 -1.1154 1.00000 295 -1.0266 1.00000 296 -1.0239 1.00000 297 -1.0234 1.00000 298 -0.8476 1.00000 299 -0.8439 1.00000 300 -0.8027 1.00000 301 -0.6265 1.00000 302 -0.6240 1.00000 303 -0.6167 1.00000 304 -0.6137 1.00000 305 -0.6105 1.00000 306 -0.6093 1.00000 307 -0.5513 1.00000 308 -0.5493 1.00000 309 -0.4869 1.00000 310 -0.4322 1.00000 311 -0.4184 1.00000 312 -0.4131 1.00000 313 -0.4098 1.00000 314 -0.3835 1.00000 315 -0.3702 1.00000 316 -0.3022 1.00000 317 -0.2818 1.00000 318 -0.2651 1.00000 319 -0.2138 1.00058 320 -0.2125 1.00065 321 -0.2111 1.00075 322 -0.1030 0.83140 323 -0.1005 0.79873 324 -0.0551 0.11681 325 -0.0537 0.10186 326 -0.0473 0.04696 327 -0.0443 0.02665 328 -0.0432 0.02023 329 -0.0385 -0.00310 330 -0.0362 -0.01191 331 -0.0349 -0.01613 332 -0.0312 -0.02545 333 -0.0248 -0.03392 334 -0.0208 -0.03543 335 -0.0129 -0.03285 336 0.0192 -0.00770 337 0.0203 -0.00720 338 0.0208 -0.00694 339 0.1612 -0.00000 340 0.1719 -0.00000 341 0.1791 -0.00000 342 0.1825 -0.00000 343 0.1940 -0.00000 344 0.1985 -0.00000 345 0.2002 -0.00000 346 0.2131 -0.00000 347 0.2167 -0.00000 348 0.2187 -0.00000 349 0.2242 -0.00000 350 0.2257 -0.00000 351 0.2295 -0.00000 352 0.2618 -0.00000 353 0.3137 -0.00000 354 0.5016 -0.00000 355 0.5029 -0.00000 356 0.5047 -0.00000 357 0.5308 -0.00000 358 0.5314 -0.00000 359 0.5320 -0.00000 360 0.5871 -0.00000 361 0.8628 -0.00000 362 0.8696 -0.00000 363 0.8966 -0.00000 364 0.9258 -0.00000 365 1.9832 0.00000 366 1.9850 0.00000 367 1.9859 0.00000 368 1.9869 0.00000 369 1.9897 0.00000 370 1.9913 0.00000 371 2.2440 0.00000 372 2.2608 0.00000 373 2.2785 0.00000 374 2.2893 0.00000 375 2.3012 0.00000 376 2.3061 0.00000 377 2.3303 0.00000 378 2.3481 0.00000 379 2.4405 0.00000 380 2.5106 0.00000 381 2.5205 0.00000 382 2.5240 0.00000 383 2.5260 0.00000 384 2.5511 0.00000 385 2.5632 0.00000 386 2.6525 0.00000 387 2.6602 0.00000 388 2.6662 0.00000 389 2.9958 0.00000 390 3.0020 0.00000 391 3.0085 0.00000 392 3.6030 0.00000 393 3.6081 0.00000 394 3.6312 0.00000 395 3.6362 0.00000 396 3.6701 0.00000 397 3.7096 0.00000 398 4.0839 0.00000 399 4.4614 0.00000 400 4.5236 0.00000 401 4.5444 0.00000 402 4.5934 0.00000 403 4.6125 0.00000 404 4.7113 0.00000 405 4.8175 0.00000 406 5.1543 0.00000 407 5.3904 0.00000 408 5.4252 0.00000 409 5.4725 0.00000 410 5.4897 0.00000 411 5.5008 0.00000 412 5.5339 0.00000 413 5.5711 0.00000 414 5.6938 0.00000 415 5.8061 0.00000 416 5.8444 0.00000 417 5.9097 0.00000 418 5.9297 0.00000 419 5.9724 0.00000 420 6.0230 0.00000 421 6.0349 0.00000 422 6.0489 0.00000 423 6.0914 0.00000 424 6.2001 0.00000 425 6.2611 0.00000 426 6.2985 0.00000 427 6.3763 0.00000 428 6.4880 0.00000 429 6.5133 0.00000 430 6.5660 0.00000 431 6.5741 0.00000 432 6.6310 0.00000 433 6.6939 0.00000 434 6.7367 0.00000 435 6.7434 0.00000 436 6.8689 0.00000 437 7.0764 0.00000 438 7.1061 0.00000 439 7.1220 0.00000 440 7.1515 0.00000 441 7.2310 0.00000 442 7.2624 0.00000 443 7.2894 0.00000 444 7.3165 0.00000 445 7.3475 0.00000 446 7.3885 0.00000 447 7.4423 0.00000 448 7.4897 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.8629 1.00000 2 -22.5630 1.00000 3 -21.1661 1.00000 4 -20.7778 1.00000 5 -10.6390 1.00000 6 -9.5156 1.00000 7 -9.4345 1.00000 8 -8.8262 1.00000 9 -8.7581 1.00000 10 -8.1493 1.00000 11 -8.1484 1.00000 12 -8.0828 1.00000 13 -7.7525 1.00000 14 -7.6770 1.00000 15 -7.4422 1.00000 16 -7.3943 1.00000 17 -7.2589 1.00000 18 -7.2570 1.00000 19 -7.1299 1.00000 20 -6.9678 1.00000 21 -6.9295 1.00000 22 -6.9231 1.00000 23 -6.9172 1.00000 24 -6.9123 1.00000 25 -6.7430 1.00000 26 -6.7415 1.00000 27 -6.6867 1.00000 28 -6.5849 1.00000 29 -6.5842 1.00000 30 -6.5483 1.00000 31 -6.5194 1.00000 32 -6.5180 1.00000 33 -6.4190 1.00000 34 -6.4153 1.00000 35 -6.3840 1.00000 36 -6.3040 1.00000 37 -6.3021 1.00000 38 -6.2932 1.00000 39 -6.1973 1.00000 40 -6.1870 1.00000 41 -6.1828 1.00000 42 -6.1578 1.00000 43 -6.1560 1.00000 44 -6.0531 1.00000 45 -6.0458 1.00000 46 -6.0310 1.00000 47 -5.9928 1.00000 48 -5.9483 1.00000 49 -5.9398 1.00000 50 -5.8985 1.00000 51 -5.8724 1.00000 52 -5.8652 1.00000 53 -5.8451 1.00000 54 -5.8350 1.00000 55 -5.8206 1.00000 56 -5.8057 1.00000 57 -5.7964 1.00000 58 -5.7932 1.00000 59 -5.7877 1.00000 60 -5.7779 1.00000 61 -5.7731 1.00000 62 -5.7643 1.00000 63 -5.7592 1.00000 64 -5.7444 1.00000 65 -5.6848 1.00000 66 -5.6703 1.00000 67 -5.6134 1.00000 68 -5.6064 1.00000 69 -5.5497 1.00000 70 -5.5194 1.00000 71 -5.5107 1.00000 72 -5.4414 1.00000 73 -5.4315 1.00000 74 -5.4220 1.00000 75 -5.4204 1.00000 76 -5.3556 1.00000 77 -5.3528 1.00000 78 -5.2355 1.00000 79 -5.2313 1.00000 80 -5.1259 1.00000 81 -5.1188 1.00000 82 -5.0629 1.00000 83 -5.0551 1.00000 84 -5.0219 1.00000 85 -5.0125 1.00000 86 -5.0060 1.00000 87 -4.9462 1.00000 88 -4.9103 1.00000 89 -4.9012 1.00000 90 -4.8839 1.00000 91 -4.8763 1.00000 92 -4.8440 1.00000 93 -4.8407 1.00000 94 -4.8227 1.00000 95 -4.8114 1.00000 96 -4.7767 1.00000 97 -4.7207 1.00000 98 -4.7127 1.00000 99 -4.6685 1.00000 100 -4.6620 1.00000 101 -4.6474 1.00000 102 -4.6090 1.00000 103 -4.6053 1.00000 104 -4.5935 1.00000 105 -4.5748 1.00000 106 -4.5567 1.00000 107 -4.5425 1.00000 108 -4.5277 1.00000 109 -4.4948 1.00000 110 -4.4585 1.00000 111 -4.4496 1.00000 112 -4.4302 1.00000 113 -4.4067 1.00000 114 -4.3868 1.00000 115 -4.3697 1.00000 116 -4.3394 1.00000 117 -4.3325 1.00000 118 -4.3031 1.00000 119 -4.2324 1.00000 120 -4.1969 1.00000 121 -4.1944 1.00000 122 -4.1603 1.00000 123 -4.1517 1.00000 124 -4.1065 1.00000 125 -4.0791 1.00000 126 -4.0553 1.00000 127 -4.0056 1.00000 128 -3.9946 1.00000 129 -3.9905 1.00000 130 -3.9834 1.00000 131 -3.9656 1.00000 132 -3.9344 1.00000 133 -3.8983 1.00000 134 -3.8874 1.00000 135 -3.8825 1.00000 136 -3.8762 1.00000 137 -3.8558 1.00000 138 -3.8342 1.00000 139 -3.8199 1.00000 140 -3.8033 1.00000 141 -3.7864 1.00000 142 -3.7762 1.00000 143 -3.7637 1.00000 144 -3.7547 1.00000 145 -3.7237 1.00000 146 -3.7162 1.00000 147 -3.6696 1.00000 148 -3.6078 1.00000 149 -3.5945 1.00000 150 -3.5832 1.00000 151 -3.5746 1.00000 152 -3.5692 1.00000 153 -3.5656 1.00000 154 -3.5435 1.00000 155 -3.5208 1.00000 156 -3.4959 1.00000 157 -3.4835 1.00000 158 -3.4781 1.00000 159 -3.4556 1.00000 160 -3.4520 1.00000 161 -3.4293 1.00000 162 -3.4112 1.00000 163 -3.3874 1.00000 164 -3.3708 1.00000 165 -3.3667 1.00000 166 -3.3586 1.00000 167 -3.3532 1.00000 168 -3.3307 1.00000 169 -3.3170 1.00000 170 -3.3084 1.00000 171 -3.2953 1.00000 172 -3.2627 1.00000 173 -3.2549 1.00000 174 -3.2410 1.00000 175 -3.2260 1.00000 176 -3.2130 1.00000 177 -3.2105 1.00000 178 -3.1959 1.00000 179 -3.1805 1.00000 180 -3.1719 1.00000 181 -3.1647 1.00000 182 -3.1411 1.00000 183 -3.1154 1.00000 184 -3.0903 1.00000 185 -3.0781 1.00000 186 -3.0659 1.00000 187 -3.0522 1.00000 188 -3.0446 1.00000 189 -3.0360 1.00000 190 -3.0244 1.00000 191 -3.0222 1.00000 192 -3.0140 1.00000 193 -3.0058 1.00000 194 -2.9976 1.00000 195 -2.9842 1.00000 196 -2.9779 1.00000 197 -2.9723 1.00000 198 -2.9520 1.00000 199 -2.9072 1.00000 200 -2.8746 1.00000 201 -2.8247 1.00000 202 -2.8095 1.00000 203 -2.7664 1.00000 204 -2.7311 1.00000 205 -2.7187 1.00000 206 -2.7141 1.00000 207 -2.6989 1.00000 208 -2.6937 1.00000 209 -2.6438 1.00000 210 -2.6016 1.00000 211 -2.5956 1.00000 212 -2.5929 1.00000 213 -2.5825 1.00000 214 -2.5605 1.00000 215 -2.5079 1.00000 216 -2.4348 1.00000 217 -2.4218 1.00000 218 -2.4186 1.00000 219 -2.4072 1.00000 220 -2.3789 1.00000 221 -2.3551 1.00000 222 -2.2652 1.00000 223 -2.2597 1.00000 224 -2.2570 1.00000 225 -2.2519 1.00000 226 -2.2448 1.00000 227 -2.2416 1.00000 228 -2.2371 1.00000 229 -2.2244 1.00000 230 -2.2108 1.00000 231 -2.2065 1.00000 232 -2.1924 1.00000 233 -2.1759 1.00000 234 -2.1548 1.00000 235 -2.1396 1.00000 236 -2.1299 1.00000 237 -2.1184 1.00000 238 -2.0529 1.00000 239 -2.0444 1.00000 240 -2.0349 1.00000 241 -2.0236 1.00000 242 -1.9929 1.00000 243 -1.9784 1.00000 244 -1.9391 1.00000 245 -1.9039 1.00000 246 -1.8676 1.00000 247 -1.8437 1.00000 248 -1.8173 1.00000 249 -1.7967 1.00000 250 -1.7929 1.00000 251 -1.7737 1.00000 252 -1.7556 1.00000 253 -1.6877 1.00000 254 -1.6660 1.00000 255 -1.6599 1.00000 256 -1.6288 1.00000 257 -1.5886 1.00000 258 -1.5815 1.00000 259 -1.4969 1.00000 260 -1.4795 1.00000 261 -1.4724 1.00000 262 -1.4577 1.00000 263 -1.4460 1.00000 264 -1.4369 1.00000 265 -1.4243 1.00000 266 -1.3887 1.00000 267 -1.3800 1.00000 268 -1.3124 1.00000 269 -1.2919 1.00000 270 -1.2740 1.00000 271 -1.2692 1.00000 272 -1.2568 1.00000 273 -1.2523 1.00000 274 -1.2184 1.00000 275 -1.2001 1.00000 276 -1.1921 1.00000 277 -1.1857 1.00000 278 -1.1802 1.00000 279 -1.1749 1.00000 280 -1.1659 1.00000 281 -1.1433 1.00000 282 -1.1388 1.00000 283 -1.1093 1.00000 284 -1.0991 1.00000 285 -1.0835 1.00000 286 -1.0548 1.00000 287 -1.0491 1.00000 288 -1.0263 1.00000 289 -1.0143 1.00000 290 -0.9841 1.00000 291 -0.9721 1.00000 292 -0.9311 1.00000 293 -0.9163 1.00000 294 -0.9153 1.00000 295 -0.9116 1.00000 296 -0.9016 1.00000 297 -0.8645 1.00000 298 -0.7577 1.00000 299 -0.7493 1.00000 300 -0.7104 1.00000 301 -0.6999 1.00000 302 -0.6925 1.00000 303 -0.6865 1.00000 304 -0.6591 1.00000 305 -0.6403 1.00000 306 -0.6228 1.00000 307 -0.5837 1.00000 308 -0.5744 1.00000 309 -0.5558 1.00000 310 -0.5286 1.00000 311 -0.5119 1.00000 312 -0.5055 1.00000 313 -0.4936 1.00000 314 -0.4582 1.00000 315 -0.4460 1.00000 316 -0.4423 1.00000 317 -0.4002 1.00000 318 -0.3948 1.00000 319 -0.3876 1.00000 320 -0.3668 1.00000 321 -0.3346 1.00000 322 -0.3244 1.00000 323 -0.2939 1.00000 324 -0.2860 1.00000 325 -0.2715 1.00000 326 -0.2668 1.00000 327 -0.2586 1.00000 328 -0.2504 1.00001 329 -0.2428 1.00002 330 -0.2128 1.00064 331 -0.2089 1.00092 332 -0.2039 1.00143 333 -0.1963 1.00271 334 -0.1926 1.00360 335 -0.1824 1.00746 336 -0.1670 1.01796 337 -0.0916 0.66963 338 -0.0725 0.35311 339 -0.0684 0.28896 340 -0.0630 0.21213 341 -0.0172 -0.03499 342 -0.0132 -0.03302 343 -0.0031 -0.02470 344 0.0016 -0.02039 345 0.0068 -0.01594 346 0.0127 -0.01149 347 0.0350 -0.00242 348 0.0359 -0.00225 349 0.1527 -0.00000 350 0.1939 -0.00000 351 0.1977 -0.00000 352 0.2231 -0.00000 353 0.2258 -0.00000 354 0.2519 -0.00000 355 0.2571 -0.00000 356 0.2677 -0.00000 357 0.4594 -0.00000 358 0.5748 -0.00000 359 0.5941 -0.00000 360 0.5983 -0.00000 361 0.6922 -0.00000 362 0.7295 -0.00000 363 0.7726 -0.00000 364 0.7885 -0.00000 365 0.8516 -0.00000 366 0.9208 -0.00000 367 1.4034 0.00000 368 1.5333 0.00000 369 1.5384 0.00000 370 1.6188 0.00000 371 1.6994 0.00000 372 1.7989 0.00000 373 1.8500 0.00000 374 1.9023 0.00000 375 1.9063 0.00000 376 1.9989 0.00000 377 2.0646 0.00000 378 2.2331 0.00000 379 2.2374 0.00000 380 2.4139 0.00000 381 2.4215 0.00000 382 2.8683 0.00000 383 2.8886 0.00000 384 2.9204 0.00000 385 2.9517 0.00000 386 3.1046 0.00000 387 3.1893 0.00000 388 3.4481 0.00000 389 3.4513 0.00000 390 3.4843 0.00000 391 3.5006 0.00000 392 3.8901 0.00000 393 3.9185 0.00000 394 4.0077 0.00000 395 4.0962 0.00000 396 4.1339 0.00000 397 4.2278 0.00000 398 4.2323 0.00000 399 4.3153 0.00000 400 4.3730 0.00000 401 4.3969 0.00000 402 4.8503 0.00000 403 5.1246 0.00000 404 5.1767 0.00000 405 5.1821 0.00000 406 5.2655 0.00000 407 5.3537 0.00000 408 5.3731 0.00000 409 5.4482 0.00000 410 5.5032 0.00000 411 5.5690 0.00000 412 5.6287 0.00000 413 5.6462 0.00000 414 5.7021 0.00000 415 5.7432 0.00000 416 5.8434 0.00000 417 5.8760 0.00000 418 5.8867 0.00000 419 5.9677 0.00000 420 6.0458 0.00000 421 6.0611 0.00000 422 6.0991 0.00000 423 6.1128 0.00000 424 6.1184 0.00000 425 6.1378 0.00000 426 6.1924 0.00000 427 6.2003 0.00000 428 6.2353 0.00000 429 6.3077 0.00000 430 6.3595 0.00000 431 6.4636 0.00000 432 6.6133 0.00000 433 6.6576 0.00000 434 6.7128 0.00000 435 6.7402 0.00000 436 6.7917 0.00000 437 6.8287 0.00000 438 6.8684 0.00000 439 6.8982 0.00000 440 6.9217 0.00000 441 6.9604 0.00000 442 6.9734 0.00000 443 7.0456 0.00000 444 7.0692 0.00000 445 7.0916 0.00000 446 7.1171 0.00000 447 7.1560 0.00000 448 7.2809 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.8628 1.00000 2 -22.5631 1.00000 3 -21.1661 1.00000 4 -20.7778 1.00000 5 -10.6390 1.00000 6 -9.5155 1.00000 7 -9.4346 1.00000 8 -8.8250 1.00000 9 -8.7595 1.00000 10 -8.1496 1.00000 11 -8.1472 1.00000 12 -8.0829 1.00000 13 -7.7526 1.00000 14 -7.6767 1.00000 15 -7.4450 1.00000 16 -7.3920 1.00000 17 -7.2583 1.00000 18 -7.2570 1.00000 19 -7.1312 1.00000 20 -6.9679 1.00000 21 -6.9299 1.00000 22 -6.9252 1.00000 23 -6.9141 1.00000 24 -6.9133 1.00000 25 -6.7423 1.00000 26 -6.7411 1.00000 27 -6.6866 1.00000 28 -6.5853 1.00000 29 -6.5845 1.00000 30 -6.5480 1.00000 31 -6.5190 1.00000 32 -6.5176 1.00000 33 -6.4182 1.00000 34 -6.4153 1.00000 35 -6.3834 1.00000 36 -6.3039 1.00000 37 -6.3017 1.00000 38 -6.2940 1.00000 39 -6.1986 1.00000 40 -6.1870 1.00000 41 -6.1828 1.00000 42 -6.1579 1.00000 43 -6.1540 1.00000 44 -6.0567 1.00000 45 -6.0473 1.00000 46 -6.0348 1.00000 47 -6.0019 1.00000 48 -5.9483 1.00000 49 -5.9397 1.00000 50 -5.8823 1.00000 51 -5.8712 1.00000 52 -5.8605 1.00000 53 -5.8439 1.00000 54 -5.8402 1.00000 55 -5.8239 1.00000 56 -5.8170 1.00000 57 -5.8007 1.00000 58 -5.7872 1.00000 59 -5.7841 1.00000 60 -5.7786 1.00000 61 -5.7687 1.00000 62 -5.7649 1.00000 63 -5.7606 1.00000 64 -5.7196 1.00000 65 -5.6879 1.00000 66 -5.6801 1.00000 67 -5.6127 1.00000 68 -5.6096 1.00000 69 -5.5472 1.00000 70 -5.5178 1.00000 71 -5.5141 1.00000 72 -5.4404 1.00000 73 -5.4337 1.00000 74 -5.4245 1.00000 75 -5.4200 1.00000 76 -5.3563 1.00000 77 -5.3532 1.00000 78 -5.2348 1.00000 79 -5.2336 1.00000 80 -5.1270 1.00000 81 -5.1192 1.00000 82 -5.0588 1.00000 83 -5.0555 1.00000 84 -5.0211 1.00000 85 -5.0120 1.00000 86 -5.0048 1.00000 87 -4.9489 1.00000 88 -4.9094 1.00000 89 -4.9047 1.00000 90 -4.8885 1.00000 91 -4.8778 1.00000 92 -4.8415 1.00000 93 -4.8371 1.00000 94 -4.8177 1.00000 95 -4.8074 1.00000 96 -4.7887 1.00000 97 -4.7186 1.00000 98 -4.7141 1.00000 99 -4.6683 1.00000 100 -4.6611 1.00000 101 -4.6478 1.00000 102 -4.6171 1.00000 103 -4.6027 1.00000 104 -4.5865 1.00000 105 -4.5736 1.00000 106 -4.5657 1.00000 107 -4.5485 1.00000 108 -4.5248 1.00000 109 -4.4903 1.00000 110 -4.4540 1.00000 111 -4.4521 1.00000 112 -4.4253 1.00000 113 -4.4092 1.00000 114 -4.3902 1.00000 115 -4.3725 1.00000 116 -4.3347 1.00000 117 -4.3337 1.00000 118 -4.3027 1.00000 119 -4.2269 1.00000 120 -4.1969 1.00000 121 -4.1892 1.00000 122 -4.1682 1.00000 123 -4.1529 1.00000 124 -4.1140 1.00000 125 -4.0860 1.00000 126 -4.0509 1.00000 127 -4.0066 1.00000 128 -3.9963 1.00000 129 -3.9930 1.00000 130 -3.9632 1.00000 131 -3.9535 1.00000 132 -3.9396 1.00000 133 -3.8974 1.00000 134 -3.8848 1.00000 135 -3.8823 1.00000 136 -3.8763 1.00000 137 -3.8614 1.00000 138 -3.8372 1.00000 139 -3.8194 1.00000 140 -3.8067 1.00000 141 -3.7922 1.00000 142 -3.7761 1.00000 143 -3.7636 1.00000 144 -3.7531 1.00000 145 -3.7237 1.00000 146 -3.7030 1.00000 147 -3.6637 1.00000 148 -3.6010 1.00000 149 -3.5929 1.00000 150 -3.5857 1.00000 151 -3.5793 1.00000 152 -3.5716 1.00000 153 -3.5653 1.00000 154 -3.5449 1.00000 155 -3.5130 1.00000 156 -3.4960 1.00000 157 -3.4802 1.00000 158 -3.4644 1.00000 159 -3.4559 1.00000 160 -3.4400 1.00000 161 -3.4328 1.00000 162 -3.4169 1.00000 163 -3.3911 1.00000 164 -3.3747 1.00000 165 -3.3682 1.00000 166 -3.3669 1.00000 167 -3.3467 1.00000 168 -3.3354 1.00000 169 -3.3208 1.00000 170 -3.3102 1.00000 171 -3.2934 1.00000 172 -3.2575 1.00000 173 -3.2504 1.00000 174 -3.2377 1.00000 175 -3.2218 1.00000 176 -3.2122 1.00000 177 -3.2088 1.00000 178 -3.1954 1.00000 179 -3.1908 1.00000 180 -3.1720 1.00000 181 -3.1648 1.00000 182 -3.1516 1.00000 183 -3.1084 1.00000 184 -3.0917 1.00000 185 -3.0832 1.00000 186 -3.0669 1.00000 187 -3.0538 1.00000 188 -3.0508 1.00000 189 -3.0323 1.00000 190 -3.0241 1.00000 191 -3.0158 1.00000 192 -3.0092 1.00000 193 -3.0031 1.00000 194 -2.9997 1.00000 195 -2.9857 1.00000 196 -2.9752 1.00000 197 -2.9716 1.00000 198 -2.9488 1.00000 199 -2.9106 1.00000 200 -2.9038 1.00000 201 -2.8142 1.00000 202 -2.8054 1.00000 203 -2.7929 1.00000 204 -2.7288 1.00000 205 -2.7207 1.00000 206 -2.7138 1.00000 207 -2.7012 1.00000 208 -2.6934 1.00000 209 -2.6510 1.00000 210 -2.6112 1.00000 211 -2.5972 1.00000 212 -2.5940 1.00000 213 -2.5856 1.00000 214 -2.5390 1.00000 215 -2.4906 1.00000 216 -2.4331 1.00000 217 -2.4185 1.00000 218 -2.4138 1.00000 219 -2.4103 1.00000 220 -2.4025 1.00000 221 -2.3673 1.00000 222 -2.2646 1.00000 223 -2.2625 1.00000 224 -2.2551 1.00000 225 -2.2514 1.00000 226 -2.2455 1.00000 227 -2.2431 1.00000 228 -2.2381 1.00000 229 -2.2331 1.00000 230 -2.2132 1.00000 231 -2.2064 1.00000 232 -2.1910 1.00000 233 -2.1741 1.00000 234 -2.1448 1.00000 235 -2.1398 1.00000 236 -2.1243 1.00000 237 -2.1170 1.00000 238 -2.0522 1.00000 239 -2.0479 1.00000 240 -2.0325 1.00000 241 -2.0295 1.00000 242 -1.9875 1.00000 243 -1.9754 1.00000 244 -1.9229 1.00000 245 -1.8890 1.00000 246 -1.8682 1.00000 247 -1.8379 1.00000 248 -1.8309 1.00000 249 -1.7991 1.00000 250 -1.7804 1.00000 251 -1.7718 1.00000 252 -1.7607 1.00000 253 -1.6865 1.00000 254 -1.6766 1.00000 255 -1.6560 1.00000 256 -1.6465 1.00000 257 -1.5857 1.00000 258 -1.5815 1.00000 259 -1.4952 1.00000 260 -1.4858 1.00000 261 -1.4773 1.00000 262 -1.4578 1.00000 263 -1.4426 1.00000 264 -1.4381 1.00000 265 -1.4159 1.00000 266 -1.3879 1.00000 267 -1.3814 1.00000 268 -1.3061 1.00000 269 -1.2922 1.00000 270 -1.2699 1.00000 271 -1.2668 1.00000 272 -1.2540 1.00000 273 -1.2498 1.00000 274 -1.2179 1.00000 275 -1.2138 1.00000 276 -1.1939 1.00000 277 -1.1866 1.00000 278 -1.1828 1.00000 279 -1.1739 1.00000 280 -1.1697 1.00000 281 -1.1431 1.00000 282 -1.1388 1.00000 283 -1.1150 1.00000 284 -1.1093 1.00000 285 -1.0797 1.00000 286 -1.0614 1.00000 287 -1.0538 1.00000 288 -1.0210 1.00000 289 -1.0070 1.00000 290 -0.9807 1.00000 291 -0.9730 1.00000 292 -0.9302 1.00000 293 -0.9186 1.00000 294 -0.9139 1.00000 295 -0.9081 1.00000 296 -0.8990 1.00000 297 -0.8809 1.00000 298 -0.7615 1.00000 299 -0.7489 1.00000 300 -0.7130 1.00000 301 -0.7016 1.00000 302 -0.6917 1.00000 303 -0.6784 1.00000 304 -0.6513 1.00000 305 -0.6424 1.00000 306 -0.6210 1.00000 307 -0.5873 1.00000 308 -0.5765 1.00000 309 -0.5562 1.00000 310 -0.5181 1.00000 311 -0.5119 1.00000 312 -0.4995 1.00000 313 -0.4933 1.00000 314 -0.4595 1.00000 315 -0.4436 1.00000 316 -0.4387 1.00000 317 -0.4025 1.00000 318 -0.3921 1.00000 319 -0.3887 1.00000 320 -0.3663 1.00000 321 -0.3314 1.00000 322 -0.3277 1.00000 323 -0.2953 1.00000 324 -0.2907 1.00000 325 -0.2688 1.00000 326 -0.2667 1.00000 327 -0.2582 1.00000 328 -0.2472 1.00001 329 -0.2439 1.00002 330 -0.2143 1.00055 331 -0.2072 1.00107 332 -0.2030 1.00155 333 -0.1996 1.00208 334 -0.1843 1.00657 335 -0.1770 1.01050 336 -0.1628 1.02170 337 -0.0903 0.64941 338 -0.0723 0.34908 339 -0.0658 0.25072 340 -0.0611 0.18605 341 -0.0165 -0.03472 342 -0.0145 -0.03378 343 -0.0045 -0.02594 344 0.0006 -0.02132 345 0.0032 -0.01897 346 0.0146 -0.01028 347 0.0349 -0.00244 348 0.0366 -0.00213 349 0.1638 -0.00000 350 0.1755 -0.00000 351 0.1956 -0.00000 352 0.2232 -0.00000 353 0.2278 -0.00000 354 0.2532 -0.00000 355 0.2627 -0.00000 356 0.2681 -0.00000 357 0.4547 -0.00000 358 0.5751 -0.00000 359 0.5941 -0.00000 360 0.5981 -0.00000 361 0.7026 -0.00000 362 0.7255 -0.00000 363 0.7760 -0.00000 364 0.7913 -0.00000 365 0.8453 -0.00000 366 0.9240 -0.00000 367 1.4018 0.00000 368 1.5333 0.00000 369 1.5349 0.00000 370 1.6122 0.00000 371 1.7003 0.00000 372 1.8090 0.00000 373 1.8407 0.00000 374 1.9029 0.00000 375 1.9034 0.00000 376 2.0113 0.00000 377 2.0727 0.00000 378 2.2275 0.00000 379 2.2353 0.00000 380 2.4090 0.00000 381 2.4174 0.00000 382 2.8692 0.00000 383 2.8885 0.00000 384 2.9163 0.00000 385 2.9501 0.00000 386 3.0911 0.00000 387 3.1880 0.00000 388 3.4475 0.00000 389 3.4516 0.00000 390 3.4751 0.00000 391 3.4992 0.00000 392 3.8912 0.00000 393 3.9269 0.00000 394 4.0204 0.00000 395 4.0991 0.00000 396 4.1419 0.00000 397 4.2210 0.00000 398 4.2353 0.00000 399 4.2916 0.00000 400 4.3817 0.00000 401 4.3957 0.00000 402 4.8731 0.00000 403 5.1413 0.00000 404 5.1822 0.00000 405 5.1890 0.00000 406 5.2922 0.00000 407 5.3471 0.00000 408 5.3805 0.00000 409 5.4186 0.00000 410 5.5303 0.00000 411 5.5737 0.00000 412 5.5932 0.00000 413 5.6287 0.00000 414 5.6578 0.00000 415 5.7755 0.00000 416 5.8333 0.00000 417 5.8504 0.00000 418 5.9069 0.00000 419 5.9295 0.00000 420 6.0473 0.00000 421 6.0690 0.00000 422 6.0909 0.00000 423 6.1135 0.00000 424 6.1217 0.00000 425 6.1323 0.00000 426 6.1760 0.00000 427 6.2308 0.00000 428 6.2510 0.00000 429 6.2866 0.00000 430 6.3673 0.00000 431 6.4813 0.00000 432 6.5791 0.00000 433 6.6262 0.00000 434 6.7229 0.00000 435 6.7597 0.00000 436 6.8103 0.00000 437 6.8416 0.00000 438 6.8639 0.00000 439 6.9034 0.00000 440 6.9176 0.00000 441 6.9385 0.00000 442 6.9794 0.00000 443 7.0121 0.00000 444 7.0540 0.00000 445 7.0869 0.00000 446 7.1484 0.00000 447 7.1761 0.00000 448 7.1995 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.8628 1.00000 2 -22.5631 1.00000 3 -21.1661 1.00000 4 -20.7778 1.00000 5 -10.6390 1.00000 6 -9.5167 1.00000 7 -9.4336 1.00000 8 -8.8263 1.00000 9 -8.7577 1.00000 10 -8.1493 1.00000 11 -8.1480 1.00000 12 -8.0828 1.00000 13 -7.7528 1.00000 14 -7.6775 1.00000 15 -7.4428 1.00000 16 -7.3914 1.00000 17 -7.2576 1.00000 18 -7.2573 1.00000 19 -7.1311 1.00000 20 -6.9666 1.00000 21 -6.9301 1.00000 22 -6.9231 1.00000 23 -6.9182 1.00000 24 -6.9164 1.00000 25 -6.7433 1.00000 26 -6.7414 1.00000 27 -6.6865 1.00000 28 -6.5860 1.00000 29 -6.5837 1.00000 30 -6.5471 1.00000 31 -6.5184 1.00000 32 -6.5172 1.00000 33 -6.4185 1.00000 34 -6.4157 1.00000 35 -6.3833 1.00000 36 -6.3058 1.00000 37 -6.3030 1.00000 38 -6.2937 1.00000 39 -6.1940 1.00000 40 -6.1875 1.00000 41 -6.1856 1.00000 42 -6.1586 1.00000 43 -6.1534 1.00000 44 -6.0512 1.00000 45 -6.0475 1.00000 46 -6.0316 1.00000 47 -5.9943 1.00000 48 -5.9543 1.00000 49 -5.9397 1.00000 50 -5.8833 1.00000 51 -5.8704 1.00000 52 -5.8658 1.00000 53 -5.8436 1.00000 54 -5.8392 1.00000 55 -5.8225 1.00000 56 -5.8094 1.00000 57 -5.7976 1.00000 58 -5.7901 1.00000 59 -5.7841 1.00000 60 -5.7783 1.00000 61 -5.7715 1.00000 62 -5.7654 1.00000 63 -5.7617 1.00000 64 -5.7377 1.00000 65 -5.6873 1.00000 66 -5.6671 1.00000 67 -5.6139 1.00000 68 -5.6087 1.00000 69 -5.5478 1.00000 70 -5.5202 1.00000 71 -5.5145 1.00000 72 -5.4388 1.00000 73 -5.4350 1.00000 74 -5.4233 1.00000 75 -5.4196 1.00000 76 -5.3556 1.00000 77 -5.3533 1.00000 78 -5.2348 1.00000 79 -5.2317 1.00000 80 -5.1253 1.00000 81 -5.1199 1.00000 82 -5.0639 1.00000 83 -5.0585 1.00000 84 -5.0275 1.00000 85 -5.0122 1.00000 86 -4.9974 1.00000 87 -4.9448 1.00000 88 -4.9092 1.00000 89 -4.9068 1.00000 90 -4.8888 1.00000 91 -4.8843 1.00000 92 -4.8432 1.00000 93 -4.8394 1.00000 94 -4.8160 1.00000 95 -4.8062 1.00000 96 -4.7780 1.00000 97 -4.7244 1.00000 98 -4.7194 1.00000 99 -4.6761 1.00000 100 -4.6646 1.00000 101 -4.6196 1.00000 102 -4.6069 1.00000 103 -4.6027 1.00000 104 -4.5969 1.00000 105 -4.5757 1.00000 106 -4.5694 1.00000 107 -4.5404 1.00000 108 -4.5272 1.00000 109 -4.4911 1.00000 110 -4.4577 1.00000 111 -4.4464 1.00000 112 -4.4210 1.00000 113 -4.4092 1.00000 114 -4.3943 1.00000 115 -4.3707 1.00000 116 -4.3415 1.00000 117 -4.3292 1.00000 118 -4.3046 1.00000 119 -4.2120 1.00000 120 -4.2010 1.00000 121 -4.1943 1.00000 122 -4.1716 1.00000 123 -4.1524 1.00000 124 -4.1315 1.00000 125 -4.0833 1.00000 126 -4.0454 1.00000 127 -4.0027 1.00000 128 -3.9961 1.00000 129 -3.9890 1.00000 130 -3.9782 1.00000 131 -3.9559 1.00000 132 -3.9306 1.00000 133 -3.9035 1.00000 134 -3.8968 1.00000 135 -3.8831 1.00000 136 -3.8681 1.00000 137 -3.8586 1.00000 138 -3.8295 1.00000 139 -3.8130 1.00000 140 -3.8063 1.00000 141 -3.7952 1.00000 142 -3.7765 1.00000 143 -3.7619 1.00000 144 -3.7558 1.00000 145 -3.7258 1.00000 146 -3.7141 1.00000 147 -3.6743 1.00000 148 -3.6070 1.00000 149 -3.5906 1.00000 150 -3.5838 1.00000 151 -3.5789 1.00000 152 -3.5709 1.00000 153 -3.5649 1.00000 154 -3.5455 1.00000 155 -3.5087 1.00000 156 -3.4963 1.00000 157 -3.4814 1.00000 158 -3.4631 1.00000 159 -3.4566 1.00000 160 -3.4451 1.00000 161 -3.4326 1.00000 162 -3.4096 1.00000 163 -3.3891 1.00000 164 -3.3780 1.00000 165 -3.3685 1.00000 166 -3.3665 1.00000 167 -3.3536 1.00000 168 -3.3348 1.00000 169 -3.3220 1.00000 170 -3.3099 1.00000 171 -3.2865 1.00000 172 -3.2556 1.00000 173 -3.2456 1.00000 174 -3.2385 1.00000 175 -3.2263 1.00000 176 -3.2174 1.00000 177 -3.2051 1.00000 178 -3.1949 1.00000 179 -3.1829 1.00000 180 -3.1733 1.00000 181 -3.1648 1.00000 182 -3.1384 1.00000 183 -3.1086 1.00000 184 -3.0935 1.00000 185 -3.0866 1.00000 186 -3.0667 1.00000 187 -3.0539 1.00000 188 -3.0494 1.00000 189 -3.0375 1.00000 190 -3.0264 1.00000 191 -3.0142 1.00000 192 -3.0126 1.00000 193 -3.0016 1.00000 194 -2.9921 1.00000 195 -2.9856 1.00000 196 -2.9780 1.00000 197 -2.9689 1.00000 198 -2.9466 1.00000 199 -2.9083 1.00000 200 -2.8828 1.00000 201 -2.8202 1.00000 202 -2.8077 1.00000 203 -2.7872 1.00000 204 -2.7233 1.00000 205 -2.7205 1.00000 206 -2.7134 1.00000 207 -2.7037 1.00000 208 -2.6934 1.00000 209 -2.6541 1.00000 210 -2.6070 1.00000 211 -2.6012 1.00000 212 -2.5973 1.00000 213 -2.5856 1.00000 214 -2.5462 1.00000 215 -2.5110 1.00000 216 -2.4316 1.00000 217 -2.4250 1.00000 218 -2.4203 1.00000 219 -2.4154 1.00000 220 -2.3801 1.00000 221 -2.3641 1.00000 222 -2.2670 1.00000 223 -2.2613 1.00000 224 -2.2540 1.00000 225 -2.2512 1.00000 226 -2.2454 1.00000 227 -2.2398 1.00000 228 -2.2349 1.00000 229 -2.2329 1.00000 230 -2.2185 1.00000 231 -2.2007 1.00000 232 -2.1851 1.00000 233 -2.1751 1.00000 234 -2.1479 1.00000 235 -2.1403 1.00000 236 -2.1244 1.00000 237 -2.1201 1.00000 238 -2.0557 1.00000 239 -2.0498 1.00000 240 -2.0248 1.00000 241 -2.0137 1.00000 242 -1.9905 1.00000 243 -1.9729 1.00000 244 -1.9531 1.00000 245 -1.8841 1.00000 246 -1.8661 1.00000 247 -1.8329 1.00000 248 -1.8280 1.00000 249 -1.7986 1.00000 250 -1.7827 1.00000 251 -1.7767 1.00000 252 -1.7680 1.00000 253 -1.6863 1.00000 254 -1.6752 1.00000 255 -1.6525 1.00000 256 -1.6443 1.00000 257 -1.5857 1.00000 258 -1.5809 1.00000 259 -1.5014 1.00000 260 -1.4812 1.00000 261 -1.4768 1.00000 262 -1.4557 1.00000 263 -1.4494 1.00000 264 -1.4350 1.00000 265 -1.4227 1.00000 266 -1.3902 1.00000 267 -1.3680 1.00000 268 -1.3055 1.00000 269 -1.2872 1.00000 270 -1.2743 1.00000 271 -1.2686 1.00000 272 -1.2630 1.00000 273 -1.2482 1.00000 274 -1.2145 1.00000 275 -1.2106 1.00000 276 -1.1914 1.00000 277 -1.1843 1.00000 278 -1.1805 1.00000 279 -1.1698 1.00000 280 -1.1654 1.00000 281 -1.1410 1.00000 282 -1.1391 1.00000 283 -1.1127 1.00000 284 -1.1087 1.00000 285 -1.0730 1.00000 286 -1.0701 1.00000 287 -1.0506 1.00000 288 -1.0319 1.00000 289 -1.0151 1.00000 290 -0.9801 1.00000 291 -0.9768 1.00000 292 -0.9260 1.00000 293 -0.9170 1.00000 294 -0.9145 1.00000 295 -0.9095 1.00000 296 -0.8946 1.00000 297 -0.8733 1.00000 298 -0.7534 1.00000 299 -0.7427 1.00000 300 -0.7367 1.00000 301 -0.7042 1.00000 302 -0.6936 1.00000 303 -0.6814 1.00000 304 -0.6461 1.00000 305 -0.6392 1.00000 306 -0.6257 1.00000 307 -0.5862 1.00000 308 -0.5740 1.00000 309 -0.5532 1.00000 310 -0.5171 1.00000 311 -0.5124 1.00000 312 -0.5066 1.00000 313 -0.4914 1.00000 314 -0.4580 1.00000 315 -0.4466 1.00000 316 -0.4456 1.00000 317 -0.4014 1.00000 318 -0.3918 1.00000 319 -0.3901 1.00000 320 -0.3654 1.00000 321 -0.3372 1.00000 322 -0.3223 1.00000 323 -0.2937 1.00000 324 -0.2861 1.00000 325 -0.2737 1.00000 326 -0.2687 1.00000 327 -0.2551 1.00001 328 -0.2514 1.00001 329 -0.2451 1.00002 330 -0.2149 1.00052 331 -0.2078 1.00102 332 -0.2022 1.00166 333 -0.1984 1.00229 334 -0.1954 1.00291 335 -0.1741 1.01240 336 -0.1650 1.01977 337 -0.0899 0.64237 338 -0.0740 0.37698 339 -0.0655 0.24589 340 -0.0603 0.17673 341 -0.0151 -0.03412 342 -0.0068 -0.02801 343 -0.0002 -0.02205 344 0.0021 -0.01995 345 0.0054 -0.01704 346 0.0084 -0.01463 347 0.0355 -0.00233 348 0.0367 -0.00211 349 0.1747 -0.00000 350 0.1885 -0.00000 351 0.1962 -0.00000 352 0.2169 -0.00000 353 0.2206 -0.00000 354 0.2546 -0.00000 355 0.2591 -0.00000 356 0.2686 -0.00000 357 0.4486 -0.00000 358 0.5794 -0.00000 359 0.5956 -0.00000 360 0.5966 -0.00000 361 0.7078 -0.00000 362 0.7210 -0.00000 363 0.7795 -0.00000 364 0.7836 -0.00000 365 0.8361 -0.00000 366 0.9250 -0.00000 367 1.4035 0.00000 368 1.5332 0.00000 369 1.5397 0.00000 370 1.6009 0.00000 371 1.7122 0.00000 372 1.8149 0.00000 373 1.8367 0.00000 374 1.9013 0.00000 375 1.9053 0.00000 376 2.0130 0.00000 377 2.0693 0.00000 378 2.2259 0.00000 379 2.2347 0.00000 380 2.4104 0.00000 381 2.4169 0.00000 382 2.8746 0.00000 383 2.9011 0.00000 384 2.9180 0.00000 385 2.9360 0.00000 386 3.0892 0.00000 387 3.2058 0.00000 388 3.4490 0.00000 389 3.4515 0.00000 390 3.4651 0.00000 391 3.5071 0.00000 392 3.9077 0.00000 393 3.9299 0.00000 394 3.9931 0.00000 395 4.0759 0.00000 396 4.1504 0.00000 397 4.2164 0.00000 398 4.2353 0.00000 399 4.2848 0.00000 400 4.3833 0.00000 401 4.3939 0.00000 402 4.8663 0.00000 403 5.1254 0.00000 404 5.1797 0.00000 405 5.1834 0.00000 406 5.2567 0.00000 407 5.3646 0.00000 408 5.4022 0.00000 409 5.4827 0.00000 410 5.5284 0.00000 411 5.5527 0.00000 412 5.6187 0.00000 413 5.6338 0.00000 414 5.6814 0.00000 415 5.7670 0.00000 416 5.8432 0.00000 417 5.8701 0.00000 418 5.8870 0.00000 419 5.9384 0.00000 420 6.0295 0.00000 421 6.0671 0.00000 422 6.0958 0.00000 423 6.1109 0.00000 424 6.1171 0.00000 425 6.1301 0.00000 426 6.1645 0.00000 427 6.2085 0.00000 428 6.2326 0.00000 429 6.2869 0.00000 430 6.3639 0.00000 431 6.4509 0.00000 432 6.5615 0.00000 433 6.6867 0.00000 434 6.7344 0.00000 435 6.7482 0.00000 436 6.7932 0.00000 437 6.8197 0.00000 438 6.8411 0.00000 439 6.8938 0.00000 440 6.9150 0.00000 441 6.9267 0.00000 442 6.9822 0.00000 443 7.0304 0.00000 444 7.0545 0.00000 445 7.0690 0.00000 446 7.1498 0.00000 447 7.2015 0.00000 448 7.3539 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.8629 1.00000 2 -22.5631 1.00000 3 -21.1662 1.00000 4 -20.7778 1.00000 5 -10.6390 1.00000 6 -9.5120 1.00000 7 -8.9806 1.00000 8 -8.9758 1.00000 9 -8.9668 1.00000 10 -8.8237 1.00000 11 -7.7550 1.00000 12 -7.6970 1.00000 13 -7.6368 1.00000 14 -7.6312 1.00000 15 -7.6164 1.00000 16 -7.3940 1.00000 17 -7.2766 1.00000 18 -7.2739 1.00000 19 -7.2732 1.00000 20 -6.8149 1.00000 21 -6.8131 1.00000 22 -6.8058 1.00000 23 -6.7952 1.00000 24 -6.7911 1.00000 25 -6.7890 1.00000 26 -6.5394 1.00000 27 -6.5252 1.00000 28 -6.5144 1.00000 29 -6.5038 1.00000 30 -6.5014 1.00000 31 -6.4944 1.00000 32 -6.4460 1.00000 33 -6.4438 1.00000 34 -6.4391 1.00000 35 -6.4356 1.00000 36 -6.4325 1.00000 37 -6.4300 1.00000 38 -6.3121 1.00000 39 -6.3024 1.00000 40 -6.2947 1.00000 41 -6.2909 1.00000 42 -6.2840 1.00000 43 -6.2785 1.00000 44 -6.2424 1.00000 45 -6.2369 1.00000 46 -6.2313 1.00000 47 -6.0011 1.00000 48 -5.9972 1.00000 49 -5.9945 1.00000 50 -5.9897 1.00000 51 -5.9886 1.00000 52 -5.9862 1.00000 53 -5.8899 1.00000 54 -5.8678 1.00000 55 -5.8635 1.00000 56 -5.8583 1.00000 57 -5.8078 1.00000 58 -5.7994 1.00000 59 -5.7962 1.00000 60 -5.7923 1.00000 61 -5.7875 1.00000 62 -5.7313 1.00000 63 -5.5156 1.00000 64 -5.5135 1.00000 65 -5.5003 1.00000 66 -5.4968 1.00000 67 -5.4934 1.00000 68 -5.4910 1.00000 69 -5.4868 1.00000 70 -5.4831 1.00000 71 -5.4757 1.00000 72 -5.4566 1.00000 73 -5.4498 1.00000 74 -5.4480 1.00000 75 -5.3619 1.00000 76 -5.3594 1.00000 77 -5.3502 1.00000 78 -5.3457 1.00000 79 -5.3428 1.00000 80 -5.3418 1.00000 81 -5.2394 1.00000 82 -5.2267 1.00000 83 -5.2186 1.00000 84 -5.0226 1.00000 85 -5.0158 1.00000 86 -5.0078 1.00000 87 -4.9702 1.00000 88 -4.9078 1.00000 89 -4.8848 1.00000 90 -4.8802 1.00000 91 -4.8755 1.00000 92 -4.8705 1.00000 93 -4.8680 1.00000 94 -4.8595 1.00000 95 -4.8498 1.00000 96 -4.8451 1.00000 97 -4.8393 1.00000 98 -4.8347 1.00000 99 -4.7297 1.00000 100 -4.7286 1.00000 101 -4.7263 1.00000 102 -4.6598 1.00000 103 -4.6140 1.00000 104 -4.5757 1.00000 105 -4.5412 1.00000 106 -4.5357 1.00000 107 -4.5260 1.00000 108 -4.5198 1.00000 109 -4.5142 1.00000 110 -4.5034 1.00000 111 -4.4609 1.00000 112 -4.3863 1.00000 113 -4.3803 1.00000 114 -4.3746 1.00000 115 -4.2918 1.00000 116 -4.2689 1.00000 117 -4.2580 1.00000 118 -4.1944 1.00000 119 -4.1690 1.00000 120 -4.1597 1.00000 121 -4.1563 1.00000 122 -4.1458 1.00000 123 -4.1423 1.00000 124 -4.1400 1.00000 125 -4.1347 1.00000 126 -4.1319 1.00000 127 -4.1279 1.00000 128 -4.1239 1.00000 129 -4.1146 1.00000 130 -4.0293 1.00000 131 -3.8821 1.00000 132 -3.8574 1.00000 133 -3.8490 1.00000 134 -3.8413 1.00000 135 -3.8269 1.00000 136 -3.8199 1.00000 137 -3.8180 1.00000 138 -3.8124 1.00000 139 -3.7671 1.00000 140 -3.7643 1.00000 141 -3.7438 1.00000 142 -3.6907 1.00000 143 -3.6825 1.00000 144 -3.6763 1.00000 145 -3.6727 1.00000 146 -3.6645 1.00000 147 -3.6570 1.00000 148 -3.6125 1.00000 149 -3.5937 1.00000 150 -3.5788 1.00000 151 -3.5752 1.00000 152 -3.5716 1.00000 153 -3.5671 1.00000 154 -3.5616 1.00000 155 -3.5426 1.00000 156 -3.5305 1.00000 157 -3.5204 1.00000 158 -3.5096 1.00000 159 -3.5021 1.00000 160 -3.4947 1.00000 161 -3.4816 1.00000 162 -3.4546 1.00000 163 -3.4399 1.00000 164 -3.4247 1.00000 165 -3.4111 1.00000 166 -3.3706 1.00000 167 -3.3656 1.00000 168 -3.3409 1.00000 169 -3.3048 1.00000 170 -3.2986 1.00000 171 -3.2929 1.00000 172 -3.2864 1.00000 173 -3.2820 1.00000 174 -3.2745 1.00000 175 -3.2728 1.00000 176 -3.2675 1.00000 177 -3.2578 1.00000 178 -3.2328 1.00000 179 -3.2241 1.00000 180 -3.2224 1.00000 181 -3.2028 1.00000 182 -3.1926 1.00000 183 -3.1784 1.00000 184 -3.1648 1.00000 185 -3.1444 1.00000 186 -3.1368 1.00000 187 -3.1229 1.00000 188 -3.1055 1.00000 189 -3.1029 1.00000 190 -3.0753 1.00000 191 -3.0388 1.00000 192 -3.0196 1.00000 193 -2.9638 1.00000 194 -2.9599 1.00000 195 -2.9553 1.00000 196 -2.9491 1.00000 197 -2.9210 1.00000 198 -2.8571 1.00000 199 -2.8459 1.00000 200 -2.8387 1.00000 201 -2.8324 1.00000 202 -2.8219 1.00000 203 -2.8025 1.00000 204 -2.7726 1.00000 205 -2.7653 1.00000 206 -2.6994 1.00000 207 -2.6883 1.00000 208 -2.6595 1.00000 209 -2.6524 1.00000 210 -2.5747 1.00000 211 -2.5489 1.00000 212 -2.5349 1.00000 213 -2.5188 1.00000 214 -2.2945 1.00000 215 -2.2924 1.00000 216 -2.2804 1.00000 217 -2.2153 1.00000 218 -2.2083 1.00000 219 -2.2049 1.00000 220 -2.2011 1.00000 221 -2.1962 1.00000 222 -2.1927 1.00000 223 -2.1697 1.00000 224 -2.1618 1.00000 225 -2.1533 1.00000 226 -2.1226 1.00000 227 -2.1086 1.00000 228 -2.0976 1.00000 229 -2.0893 1.00000 230 -2.0641 1.00000 231 -2.0607 1.00000 232 -2.0491 1.00000 233 -2.0466 1.00000 234 -2.0421 1.00000 235 -2.0372 1.00000 236 -2.0135 1.00000 237 -2.0047 1.00000 238 -1.9997 1.00000 239 -1.9433 1.00000 240 -1.9322 1.00000 241 -1.9239 1.00000 242 -1.9144 1.00000 243 -1.9050 1.00000 244 -1.9035 1.00000 245 -1.8938 1.00000 246 -1.8625 1.00000 247 -1.8100 1.00000 248 -1.7874 1.00000 249 -1.7837 1.00000 250 -1.7778 1.00000 251 -1.7713 1.00000 252 -1.7546 1.00000 253 -1.7497 1.00000 254 -1.7454 1.00000 255 -1.7355 1.00000 256 -1.7226 1.00000 257 -1.6984 1.00000 258 -1.6853 1.00000 259 -1.6803 1.00000 260 -1.6670 1.00000 261 -1.6457 1.00000 262 -1.4604 1.00000 263 -1.4295 1.00000 264 -1.3828 1.00000 265 -1.3438 1.00000 266 -1.3320 1.00000 267 -1.3227 1.00000 268 -1.2841 1.00000 269 -1.2783 1.00000 270 -1.2732 1.00000 271 -1.2693 1.00000 272 -1.2559 1.00000 273 -1.2475 1.00000 274 -1.1744 1.00000 275 -1.1679 1.00000 276 -1.1472 1.00000 277 -1.0728 1.00000 278 -1.0662 1.00000 279 -1.0625 1.00000 280 -1.0598 1.00000 281 -1.0564 1.00000 282 -1.0509 1.00000 283 -1.0410 1.00000 284 -1.0219 1.00000 285 -1.0042 1.00000 286 -0.9466 1.00000 287 -0.9287 1.00000 288 -0.9112 1.00000 289 -0.9061 1.00000 290 -0.9032 1.00000 291 -0.9008 1.00000 292 -0.8931 1.00000 293 -0.8910 1.00000 294 -0.8869 1.00000 295 -0.8781 1.00000 296 -0.8711 1.00000 297 -0.8609 1.00000 298 -0.8564 1.00000 299 -0.8493 1.00000 300 -0.8412 1.00000 301 -0.8004 1.00000 302 -0.7663 1.00000 303 -0.7259 1.00000 304 -0.6968 1.00000 305 -0.6102 1.00000 306 -0.6051 1.00000 307 -0.5997 1.00000 308 -0.5921 1.00000 309 -0.5860 1.00000 310 -0.5731 1.00000 311 -0.4928 1.00000 312 -0.4888 1.00000 313 -0.4845 1.00000 314 -0.4188 1.00000 315 -0.4143 1.00000 316 -0.4118 1.00000 317 -0.4093 1.00000 318 -0.3975 1.00000 319 -0.3915 1.00000 320 -0.3783 1.00000 321 -0.3757 1.00000 322 -0.3601 1.00000 323 -0.3230 1.00000 324 -0.3143 1.00000 325 -0.3112 1.00000 326 -0.3061 1.00000 327 -0.3036 1.00000 328 -0.2924 1.00000 329 -0.2716 1.00000 330 -0.2661 1.00000 331 -0.2608 1.00000 332 -0.2533 1.00001 333 -0.2485 1.00001 334 -0.2470 1.00001 335 -0.2458 1.00002 336 -0.2416 1.00003 337 -0.2345 1.00007 338 -0.2284 1.00013 339 -0.2211 1.00028 340 -0.2086 1.00095 341 -0.2028 1.00157 342 -0.1847 1.00639 343 -0.1402 1.03508 344 0.0293 -0.00380 345 0.0327 -0.00291 346 0.0371 -0.00203 347 0.0399 -0.00160 348 0.0460 -0.00094 349 0.0557 -0.00037 350 0.0838 -0.00002 351 0.0905 -0.00001 352 0.0954 -0.00000 353 0.3643 -0.00000 354 0.3688 -0.00000 355 0.3817 -0.00000 356 0.3847 -0.00000 357 0.3874 -0.00000 358 0.3922 -0.00000 359 0.5954 -0.00000 360 0.6000 -0.00000 361 0.6098 -0.00000 362 0.6132 -0.00000 363 0.6187 -0.00000 364 0.6197 -0.00000 365 0.7176 -0.00000 366 0.7491 -0.00000 367 0.7666 -0.00000 368 0.9154 -0.00000 369 1.1353 -0.00000 370 1.1447 -0.00000 371 1.2408 -0.00000 372 1.6287 0.00000 373 1.6457 0.00000 374 1.6527 0.00000 375 1.6571 0.00000 376 1.7013 0.00000 377 1.7490 0.00000 378 2.6538 0.00000 379 2.6784 0.00000 380 2.7289 0.00000 381 2.8091 0.00000 382 2.8445 0.00000 383 2.9101 0.00000 384 3.2187 0.00000 385 3.2224 0.00000 386 3.2299 0.00000 387 3.6880 0.00000 388 3.6999 0.00000 389 3.7060 0.00000 390 3.8737 0.00000 391 3.9136 0.00000 392 3.9319 0.00000 393 3.9403 0.00000 394 3.9626 0.00000 395 4.0195 0.00000 396 4.1562 0.00000 397 4.1656 0.00000 398 4.1873 0.00000 399 4.2414 0.00000 400 4.5675 0.00000 401 4.5720 0.00000 402 4.5866 0.00000 403 4.8215 0.00000 404 4.8676 0.00000 405 4.8744 0.00000 406 4.9853 0.00000 407 5.0756 0.00000 408 5.1695 0.00000 409 5.3034 0.00000 410 5.3648 0.00000 411 5.4712 0.00000 412 5.5339 0.00000 413 5.6258 0.00000 414 5.7147 0.00000 415 5.7525 0.00000 416 5.9103 0.00000 417 5.9781 0.00000 418 5.9947 0.00000 419 6.0266 0.00000 420 6.0452 0.00000 421 6.0768 0.00000 422 6.1146 0.00000 423 6.1452 0.00000 424 6.1711 0.00000 425 6.2163 0.00000 426 6.3448 0.00000 427 6.4370 0.00000 428 6.4643 0.00000 429 6.5181 0.00000 430 6.5422 0.00000 431 6.5602 0.00000 432 6.5704 0.00000 433 6.5877 0.00000 434 6.6119 0.00000 435 6.6623 0.00000 436 6.7345 0.00000 437 6.7688 0.00000 438 6.7789 0.00000 439 7.0056 0.00000 440 7.0676 0.00000 441 7.0941 0.00000 442 7.1160 0.00000 443 7.1296 0.00000 444 7.1590 0.00000 445 7.2254 0.00000 446 7.3809 0.00000 447 7.4211 0.00000 448 7.4807 0.00000 Fermi energy: -0.0813438381 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.8630 1.00000 2 -22.5631 1.00000 3 -21.1663 1.00000 4 -20.7779 1.00000 5 -10.6391 1.00000 6 -9.6855 1.00000 7 -9.5081 1.00000 8 -8.8250 1.00000 9 -8.3223 1.00000 10 -7.8509 1.00000 11 -7.8484 1.00000 12 -7.8471 1.00000 13 -7.8411 1.00000 14 -7.8379 1.00000 15 -7.8358 1.00000 16 -7.7495 1.00000 17 -7.6740 1.00000 18 -7.3931 1.00000 19 -7.2108 1.00000 20 -7.1589 1.00000 21 -6.9148 1.00000 22 -6.9134 1.00000 23 -6.9118 1.00000 24 -6.7722 1.00000 25 -6.7713 1.00000 26 -6.7696 1.00000 27 -6.7632 1.00000 28 -6.7617 1.00000 29 -6.7534 1.00000 30 -6.7512 1.00000 31 -6.7482 1.00000 32 -6.7459 1.00000 33 -6.3126 1.00000 34 -6.3092 1.00000 35 -6.3073 1.00000 36 -6.0400 1.00000 37 -6.0177 1.00000 38 -6.0127 1.00000 39 -6.0117 1.00000 40 -6.0070 1.00000 41 -6.0036 1.00000 42 -6.0005 1.00000 43 -5.9967 1.00000 44 -5.9955 1.00000 45 -5.9950 1.00000 46 -5.9926 1.00000 47 -5.9910 1.00000 48 -5.9900 1.00000 49 -5.9844 1.00000 50 -5.9835 1.00000 51 -5.9237 1.00000 52 -5.9042 1.00000 53 -5.9001 1.00000 54 -5.8593 1.00000 55 -5.8430 1.00000 56 -5.8405 1.00000 57 -5.8375 1.00000 58 -5.8371 1.00000 59 -5.8332 1.00000 60 -5.7685 1.00000 61 -5.6524 1.00000 62 -5.6475 1.00000 63 -5.6457 1.00000 64 -5.6425 1.00000 65 -5.6388 1.00000 66 -5.6264 1.00000 67 -5.5263 1.00000 68 -5.5203 1.00000 69 -5.5168 1.00000 70 -5.5137 1.00000 71 -5.5123 1.00000 72 -5.5097 1.00000 73 -5.1753 1.00000 74 -5.1735 1.00000 75 -5.1706 1.00000 76 -5.1691 1.00000 77 -5.1683 1.00000 78 -5.1660 1.00000 79 -5.0924 1.00000 80 -5.0851 1.00000 81 -5.0755 1.00000 82 -5.0315 1.00000 83 -5.0210 1.00000 84 -5.0132 1.00000 85 -5.0092 1.00000 86 -5.0038 1.00000 87 -4.9984 1.00000 88 -4.9728 1.00000 89 -4.9712 1.00000 90 -4.9664 1.00000 91 -4.9650 1.00000 92 -4.9608 1.00000 93 -4.9583 1.00000 94 -4.9359 1.00000 95 -4.6613 1.00000 96 -4.6492 1.00000 97 -4.5726 1.00000 98 -4.5647 1.00000 99 -4.5542 1.00000 100 -4.5507 1.00000 101 -4.5436 1.00000 102 -4.5244 1.00000 103 -4.5145 1.00000 104 -4.5048 1.00000 105 -4.5041 1.00000 106 -4.5027 1.00000 107 -4.4964 1.00000 108 -4.4948 1.00000 109 -4.4916 1.00000 110 -4.4893 1.00000 111 -4.4868 1.00000 112 -4.4835 1.00000 113 -4.4774 1.00000 114 -4.4210 1.00000 115 -4.3798 1.00000 116 -4.3646 1.00000 117 -4.3617 1.00000 118 -4.3587 1.00000 119 -4.3577 1.00000 120 -4.3466 1.00000 121 -4.1853 1.00000 122 -4.1071 1.00000 123 -4.0829 1.00000 124 -4.0753 1.00000 125 -4.0712 1.00000 126 -4.0619 1.00000 127 -4.0578 1.00000 128 -4.0513 1.00000 129 -4.0489 1.00000 130 -3.9915 1.00000 131 -3.9834 1.00000 132 -3.9780 1.00000 133 -3.9700 1.00000 134 -3.9404 1.00000 135 -3.9236 1.00000 136 -3.9173 1.00000 137 -3.9149 1.00000 138 -3.9018 1.00000 139 -3.8967 1.00000 140 -3.8889 1.00000 141 -3.7783 1.00000 142 -3.7724 1.00000 143 -3.7697 1.00000 144 -3.7664 1.00000 145 -3.7587 1.00000 146 -3.7483 1.00000 147 -3.7476 1.00000 148 -3.7432 1.00000 149 -3.7286 1.00000 150 -3.6368 1.00000 151 -3.6352 1.00000 152 -3.5443 1.00000 153 -3.5389 1.00000 154 -3.5367 1.00000 155 -3.5345 1.00000 156 -3.5229 1.00000 157 -3.5146 1.00000 158 -3.4561 1.00000 159 -3.4439 1.00000 160 -3.4410 1.00000 161 -3.4312 1.00000 162 -3.2858 1.00000 163 -3.2848 1.00000 164 -3.2807 1.00000 165 -3.2783 1.00000 166 -3.2733 1.00000 167 -3.2637 1.00000 168 -3.1835 1.00000 169 -3.1813 1.00000 170 -3.1770 1.00000 171 -3.1736 1.00000 172 -3.1636 1.00000 173 -3.1629 1.00000 174 -3.1551 1.00000 175 -3.1245 1.00000 176 -3.1207 1.00000 177 -3.1111 1.00000 178 -3.1064 1.00000 179 -3.0939 1.00000 180 -3.0877 1.00000 181 -3.0852 1.00000 182 -3.0833 1.00000 183 -3.0819 1.00000 184 -3.0790 1.00000 185 -3.0748 1.00000 186 -3.0708 1.00000 187 -3.0687 1.00000 188 -3.0648 1.00000 189 -3.0625 1.00000 190 -3.0597 1.00000 191 -3.0563 1.00000 192 -3.0501 1.00000 193 -3.0476 1.00000 194 -3.0425 1.00000 195 -3.0148 1.00000 196 -2.9487 1.00000 197 -2.9428 1.00000 198 -2.9393 1.00000 199 -2.9350 1.00000 200 -2.9316 1.00000 201 -2.9118 1.00000 202 -2.8979 1.00000 203 -2.8836 1.00000 204 -2.8732 1.00000 205 -2.8675 1.00000 206 -2.8600 1.00000 207 -2.8530 1.00000 208 -2.8076 1.00000 209 -2.7900 1.00000 210 -2.7829 1.00000 211 -2.7769 1.00000 212 -2.7666 1.00000 213 -2.7561 1.00000 214 -2.7510 1.00000 215 -2.7486 1.00000 216 -2.7376 1.00000 217 -2.4705 1.00000 218 -2.4216 1.00000 219 -2.3886 1.00000 220 -2.3812 1.00000 221 -2.3726 1.00000 222 -2.3668 1.00000 223 -2.3618 1.00000 224 -2.3597 1.00000 225 -2.3180 1.00000 226 -2.3129 1.00000 227 -2.3081 1.00000 228 -2.3039 1.00000 229 -2.3013 1.00000 230 -2.2936 1.00000 231 -2.2508 1.00000 232 -2.2497 1.00000 233 -2.2438 1.00000 234 -2.1905 1.00000 235 -2.1775 1.00000 236 -2.1591 1.00000 237 -2.1101 1.00000 238 -2.1076 1.00000 239 -2.1041 1.00000 240 -2.0966 1.00000 241 -2.0926 1.00000 242 -2.0851 1.00000 243 -2.0233 1.00000 244 -2.0138 1.00000 245 -2.0122 1.00000 246 -2.0093 1.00000 247 -1.9401 1.00000 248 -1.8899 1.00000 249 -1.7474 1.00000 250 -1.7285 1.00000 251 -1.7163 1.00000 252 -1.7073 1.00000 253 -1.7060 1.00000 254 -1.7015 1.00000 255 -1.6628 1.00000 256 -1.6590 1.00000 257 -1.6428 1.00000 258 -1.6347 1.00000 259 -1.6299 1.00000 260 -1.6248 1.00000 261 -1.6239 1.00000 262 -1.6196 1.00000 263 -1.5986 1.00000 264 -1.5957 1.00000 265 -1.5926 1.00000 266 -1.5913 1.00000 267 -1.5826 1.00000 268 -1.5750 1.00000 269 -1.4369 1.00000 270 -1.4230 1.00000 271 -1.4175 1.00000 272 -1.4120 1.00000 273 -1.4052 1.00000 274 -1.4007 1.00000 275 -1.3772 1.00000 276 -1.3572 1.00000 277 -1.3532 1.00000 278 -1.3491 1.00000 279 -1.3372 1.00000 280 -1.3110 1.00000 281 -1.3042 1.00000 282 -1.2994 1.00000 283 -1.2983 1.00000 284 -1.2917 1.00000 285 -1.2677 1.00000 286 -1.2632 1.00000 287 -1.1846 1.00000 288 -1.1655 1.00000 289 -1.1507 1.00000 290 -1.1434 1.00000 291 -1.1381 1.00000 292 -1.1293 1.00000 293 -1.1270 1.00000 294 -1.1154 1.00000 295 -1.0266 1.00000 296 -1.0239 1.00000 297 -1.0234 1.00000 298 -0.8476 1.00000 299 -0.8439 1.00000 300 -0.8027 1.00000 301 -0.6265 1.00000 302 -0.6240 1.00000 303 -0.6167 1.00000 304 -0.6137 1.00000 305 -0.6105 1.00000 306 -0.6093 1.00000 307 -0.5513 1.00000 308 -0.5493 1.00000 309 -0.4869 1.00000 310 -0.4322 1.00000 311 -0.4184 1.00000 312 -0.4131 1.00000 313 -0.4098 1.00000 314 -0.3835 1.00000 315 -0.3702 1.00000 316 -0.3022 1.00000 317 -0.2818 1.00000 318 -0.2651 1.00000 319 -0.2138 1.00058 320 -0.2125 1.00065 321 -0.2111 1.00075 322 -0.1030 0.83137 323 -0.1005 0.79870 324 -0.0551 0.11677 325 -0.0537 0.10183 326 -0.0473 0.04694 327 -0.0443 0.02662 328 -0.0432 0.02021 329 -0.0385 -0.00311 330 -0.0362 -0.01193 331 -0.0349 -0.01614 332 -0.0312 -0.02546 333 -0.0248 -0.03392 334 -0.0208 -0.03543 335 -0.0129 -0.03285 336 0.0192 -0.00769 337 0.0203 -0.00719 338 0.0208 -0.00694 339 0.1612 -0.00000 340 0.1719 -0.00000 341 0.1791 -0.00000 342 0.1825 -0.00000 343 0.1940 -0.00000 344 0.1985 -0.00000 345 0.2002 -0.00000 346 0.2131 -0.00000 347 0.2168 -0.00000 348 0.2187 -0.00000 349 0.2242 -0.00000 350 0.2257 -0.00000 351 0.2295 -0.00000 352 0.2618 -0.00000 353 0.3137 -0.00000 354 0.5016 -0.00000 355 0.5029 -0.00000 356 0.5047 -0.00000 357 0.5308 -0.00000 358 0.5314 -0.00000 359 0.5320 -0.00000 360 0.5871 -0.00000 361 0.8628 -0.00000 362 0.8696 -0.00000 363 0.8966 -0.00000 364 0.9259 -0.00000 365 1.9832 0.00000 366 1.9850 0.00000 367 1.9859 0.00000 368 1.9869 0.00000 369 1.9897 0.00000 370 1.9913 0.00000 371 2.2440 0.00000 372 2.2608 0.00000 373 2.2785 0.00000 374 2.2893 0.00000 375 2.3012 0.00000 376 2.3061 0.00000 377 2.3303 0.00000 378 2.3481 0.00000 379 2.4405 0.00000 380 2.5107 0.00000 381 2.5205 0.00000 382 2.5241 0.00000 383 2.5260 0.00000 384 2.5512 0.00000 385 2.5632 0.00000 386 2.6525 0.00000 387 2.6602 0.00000 388 2.6662 0.00000 389 2.9958 0.00000 390 3.0020 0.00000 391 3.0085 0.00000 392 3.6030 0.00000 393 3.6081 0.00000 394 3.6312 0.00000 395 3.6362 0.00000 396 3.6701 0.00000 397 3.7096 0.00000 398 4.0885 0.00000 399 4.4684 0.00000 400 4.5241 0.00000 401 4.5455 0.00000 402 4.5937 0.00000 403 4.6143 0.00000 404 4.7218 0.00000 405 4.8662 0.00000 406 5.2206 0.00000 407 5.3968 0.00000 408 5.4374 0.00000 409 5.4752 0.00000 410 5.5007 0.00000 411 5.5203 0.00000 412 5.5379 0.00000 413 5.5725 0.00000 414 5.7078 0.00000 415 5.8401 0.00000 416 5.8979 0.00000 417 5.9238 0.00000 418 5.9476 0.00000 419 5.9860 0.00000 420 6.0285 0.00000 421 6.0470 0.00000 422 6.0599 0.00000 423 6.1193 0.00000 424 6.2345 0.00000 425 6.2992 0.00000 426 6.3369 0.00000 427 6.4645 0.00000 428 6.5040 0.00000 429 6.5212 0.00000 430 6.5797 0.00000 431 6.6458 0.00000 432 6.7117 0.00000 433 6.7894 0.00000 434 6.8232 0.00000 435 6.8450 0.00000 436 6.9792 0.00000 437 7.1137 0.00000 438 7.1694 0.00000 439 7.2353 0.00000 440 7.2651 0.00000 441 7.2861 0.00000 442 7.2970 0.00000 443 7.3239 0.00000 444 7.3758 0.00000 445 7.4039 0.00000 446 7.4669 0.00000 447 7.5089 0.00000 448 7.5699 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.8629 1.00000 2 -22.5630 1.00000 3 -21.1661 1.00000 4 -20.7778 1.00000 5 -10.6390 1.00000 6 -9.5156 1.00000 7 -9.4344 1.00000 8 -8.8262 1.00000 9 -8.7580 1.00000 10 -8.1493 1.00000 11 -8.1484 1.00000 12 -8.0828 1.00000 13 -7.7525 1.00000 14 -7.6770 1.00000 15 -7.4422 1.00000 16 -7.3943 1.00000 17 -7.2589 1.00000 18 -7.2570 1.00000 19 -7.1299 1.00000 20 -6.9678 1.00000 21 -6.9295 1.00000 22 -6.9231 1.00000 23 -6.9172 1.00000 24 -6.9122 1.00000 25 -6.7430 1.00000 26 -6.7415 1.00000 27 -6.6867 1.00000 28 -6.5849 1.00000 29 -6.5842 1.00000 30 -6.5483 1.00000 31 -6.5194 1.00000 32 -6.5180 1.00000 33 -6.4190 1.00000 34 -6.4153 1.00000 35 -6.3839 1.00000 36 -6.3040 1.00000 37 -6.3021 1.00000 38 -6.2931 1.00000 39 -6.1973 1.00000 40 -6.1870 1.00000 41 -6.1828 1.00000 42 -6.1578 1.00000 43 -6.1560 1.00000 44 -6.0531 1.00000 45 -6.0458 1.00000 46 -6.0310 1.00000 47 -5.9928 1.00000 48 -5.9483 1.00000 49 -5.9398 1.00000 50 -5.8985 1.00000 51 -5.8724 1.00000 52 -5.8652 1.00000 53 -5.8451 1.00000 54 -5.8350 1.00000 55 -5.8206 1.00000 56 -5.8057 1.00000 57 -5.7963 1.00000 58 -5.7932 1.00000 59 -5.7877 1.00000 60 -5.7779 1.00000 61 -5.7731 1.00000 62 -5.7642 1.00000 63 -5.7592 1.00000 64 -5.7444 1.00000 65 -5.6848 1.00000 66 -5.6703 1.00000 67 -5.6134 1.00000 68 -5.6064 1.00000 69 -5.5497 1.00000 70 -5.5194 1.00000 71 -5.5107 1.00000 72 -5.4414 1.00000 73 -5.4315 1.00000 74 -5.4220 1.00000 75 -5.4204 1.00000 76 -5.3556 1.00000 77 -5.3528 1.00000 78 -5.2354 1.00000 79 -5.2313 1.00000 80 -5.1259 1.00000 81 -5.1188 1.00000 82 -5.0628 1.00000 83 -5.0551 1.00000 84 -5.0219 1.00000 85 -5.0125 1.00000 86 -5.0060 1.00000 87 -4.9462 1.00000 88 -4.9103 1.00000 89 -4.9012 1.00000 90 -4.8838 1.00000 91 -4.8763 1.00000 92 -4.8440 1.00000 93 -4.8407 1.00000 94 -4.8226 1.00000 95 -4.8114 1.00000 96 -4.7767 1.00000 97 -4.7206 1.00000 98 -4.7127 1.00000 99 -4.6685 1.00000 100 -4.6620 1.00000 101 -4.6474 1.00000 102 -4.6090 1.00000 103 -4.6053 1.00000 104 -4.5935 1.00000 105 -4.5748 1.00000 106 -4.5567 1.00000 107 -4.5425 1.00000 108 -4.5277 1.00000 109 -4.4948 1.00000 110 -4.4585 1.00000 111 -4.4496 1.00000 112 -4.4302 1.00000 113 -4.4067 1.00000 114 -4.3867 1.00000 115 -4.3697 1.00000 116 -4.3394 1.00000 117 -4.3325 1.00000 118 -4.3031 1.00000 119 -4.2324 1.00000 120 -4.1969 1.00000 121 -4.1944 1.00000 122 -4.1603 1.00000 123 -4.1516 1.00000 124 -4.1065 1.00000 125 -4.0791 1.00000 126 -4.0553 1.00000 127 -4.0056 1.00000 128 -3.9946 1.00000 129 -3.9905 1.00000 130 -3.9834 1.00000 131 -3.9656 1.00000 132 -3.9344 1.00000 133 -3.8983 1.00000 134 -3.8874 1.00000 135 -3.8825 1.00000 136 -3.8761 1.00000 137 -3.8558 1.00000 138 -3.8342 1.00000 139 -3.8199 1.00000 140 -3.8033 1.00000 141 -3.7864 1.00000 142 -3.7762 1.00000 143 -3.7637 1.00000 144 -3.7547 1.00000 145 -3.7237 1.00000 146 -3.7162 1.00000 147 -3.6696 1.00000 148 -3.6078 1.00000 149 -3.5945 1.00000 150 -3.5832 1.00000 151 -3.5746 1.00000 152 -3.5692 1.00000 153 -3.5656 1.00000 154 -3.5435 1.00000 155 -3.5208 1.00000 156 -3.4959 1.00000 157 -3.4835 1.00000 158 -3.4781 1.00000 159 -3.4556 1.00000 160 -3.4520 1.00000 161 -3.4293 1.00000 162 -3.4112 1.00000 163 -3.3874 1.00000 164 -3.3708 1.00000 165 -3.3667 1.00000 166 -3.3586 1.00000 167 -3.3532 1.00000 168 -3.3307 1.00000 169 -3.3170 1.00000 170 -3.3084 1.00000 171 -3.2953 1.00000 172 -3.2627 1.00000 173 -3.2549 1.00000 174 -3.2410 1.00000 175 -3.2260 1.00000 176 -3.2130 1.00000 177 -3.2105 1.00000 178 -3.1959 1.00000 179 -3.1805 1.00000 180 -3.1719 1.00000 181 -3.1647 1.00000 182 -3.1411 1.00000 183 -3.1154 1.00000 184 -3.0903 1.00000 185 -3.0781 1.00000 186 -3.0659 1.00000 187 -3.0522 1.00000 188 -3.0446 1.00000 189 -3.0360 1.00000 190 -3.0243 1.00000 191 -3.0222 1.00000 192 -3.0140 1.00000 193 -3.0058 1.00000 194 -2.9976 1.00000 195 -2.9842 1.00000 196 -2.9778 1.00000 197 -2.9723 1.00000 198 -2.9520 1.00000 199 -2.9072 1.00000 200 -2.8746 1.00000 201 -2.8247 1.00000 202 -2.8094 1.00000 203 -2.7664 1.00000 204 -2.7311 1.00000 205 -2.7187 1.00000 206 -2.7141 1.00000 207 -2.6989 1.00000 208 -2.6937 1.00000 209 -2.6438 1.00000 210 -2.6016 1.00000 211 -2.5956 1.00000 212 -2.5929 1.00000 213 -2.5824 1.00000 214 -2.5605 1.00000 215 -2.5079 1.00000 216 -2.4348 1.00000 217 -2.4218 1.00000 218 -2.4186 1.00000 219 -2.4072 1.00000 220 -2.3789 1.00000 221 -2.3551 1.00000 222 -2.2652 1.00000 223 -2.2597 1.00000 224 -2.2570 1.00000 225 -2.2519 1.00000 226 -2.2447 1.00000 227 -2.2416 1.00000 228 -2.2371 1.00000 229 -2.2244 1.00000 230 -2.2108 1.00000 231 -2.2065 1.00000 232 -2.1924 1.00000 233 -2.1759 1.00000 234 -2.1548 1.00000 235 -2.1396 1.00000 236 -2.1299 1.00000 237 -2.1184 1.00000 238 -2.0529 1.00000 239 -2.0444 1.00000 240 -2.0348 1.00000 241 -2.0236 1.00000 242 -1.9929 1.00000 243 -1.9784 1.00000 244 -1.9391 1.00000 245 -1.9039 1.00000 246 -1.8676 1.00000 247 -1.8437 1.00000 248 -1.8173 1.00000 249 -1.7967 1.00000 250 -1.7929 1.00000 251 -1.7737 1.00000 252 -1.7556 1.00000 253 -1.6876 1.00000 254 -1.6660 1.00000 255 -1.6599 1.00000 256 -1.6288 1.00000 257 -1.5886 1.00000 258 -1.5815 1.00000 259 -1.4969 1.00000 260 -1.4795 1.00000 261 -1.4724 1.00000 262 -1.4577 1.00000 263 -1.4460 1.00000 264 -1.4369 1.00000 265 -1.4243 1.00000 266 -1.3887 1.00000 267 -1.3800 1.00000 268 -1.3124 1.00000 269 -1.2919 1.00000 270 -1.2740 1.00000 271 -1.2692 1.00000 272 -1.2568 1.00000 273 -1.2523 1.00000 274 -1.2184 1.00000 275 -1.2001 1.00000 276 -1.1921 1.00000 277 -1.1857 1.00000 278 -1.1802 1.00000 279 -1.1749 1.00000 280 -1.1658 1.00000 281 -1.1433 1.00000 282 -1.1388 1.00000 283 -1.1093 1.00000 284 -1.0991 1.00000 285 -1.0835 1.00000 286 -1.0548 1.00000 287 -1.0491 1.00000 288 -1.0263 1.00000 289 -1.0143 1.00000 290 -0.9841 1.00000 291 -0.9721 1.00000 292 -0.9311 1.00000 293 -0.9163 1.00000 294 -0.9153 1.00000 295 -0.9116 1.00000 296 -0.9016 1.00000 297 -0.8645 1.00000 298 -0.7577 1.00000 299 -0.7493 1.00000 300 -0.7104 1.00000 301 -0.6999 1.00000 302 -0.6925 1.00000 303 -0.6865 1.00000 304 -0.6591 1.00000 305 -0.6403 1.00000 306 -0.6228 1.00000 307 -0.5837 1.00000 308 -0.5743 1.00000 309 -0.5558 1.00000 310 -0.5286 1.00000 311 -0.5119 1.00000 312 -0.5055 1.00000 313 -0.4936 1.00000 314 -0.4582 1.00000 315 -0.4460 1.00000 316 -0.4423 1.00000 317 -0.4002 1.00000 318 -0.3948 1.00000 319 -0.3876 1.00000 320 -0.3668 1.00000 321 -0.3346 1.00000 322 -0.3244 1.00000 323 -0.2939 1.00000 324 -0.2860 1.00000 325 -0.2715 1.00000 326 -0.2668 1.00000 327 -0.2586 1.00000 328 -0.2504 1.00001 329 -0.2428 1.00002 330 -0.2128 1.00064 331 -0.2089 1.00092 332 -0.2039 1.00143 333 -0.1963 1.00271 334 -0.1926 1.00361 335 -0.1824 1.00746 336 -0.1670 1.01796 337 -0.0916 0.66959 338 -0.0725 0.35304 339 -0.0684 0.28890 340 -0.0630 0.21209 341 -0.0172 -0.03499 342 -0.0132 -0.03302 343 -0.0031 -0.02469 344 0.0016 -0.02039 345 0.0068 -0.01593 346 0.0128 -0.01149 347 0.0350 -0.00242 348 0.0359 -0.00225 349 0.1527 -0.00000 350 0.1939 -0.00000 351 0.1977 -0.00000 352 0.2231 -0.00000 353 0.2258 -0.00000 354 0.2519 -0.00000 355 0.2571 -0.00000 356 0.2677 -0.00000 357 0.4594 -0.00000 358 0.5748 -0.00000 359 0.5941 -0.00000 360 0.5983 -0.00000 361 0.6922 -0.00000 362 0.7295 -0.00000 363 0.7726 -0.00000 364 0.7885 -0.00000 365 0.8516 -0.00000 366 0.9209 -0.00000 367 1.4034 0.00000 368 1.5333 0.00000 369 1.5384 0.00000 370 1.6189 0.00000 371 1.6994 0.00000 372 1.7989 0.00000 373 1.8501 0.00000 374 1.9023 0.00000 375 1.9063 0.00000 376 1.9989 0.00000 377 2.0646 0.00000 378 2.2332 0.00000 379 2.2374 0.00000 380 2.4139 0.00000 381 2.4215 0.00000 382 2.8683 0.00000 383 2.8886 0.00000 384 2.9204 0.00000 385 2.9517 0.00000 386 3.1046 0.00000 387 3.1893 0.00000 388 3.4481 0.00000 389 3.4513 0.00000 390 3.4843 0.00000 391 3.5006 0.00000 392 3.8902 0.00000 393 3.9186 0.00000 394 4.0082 0.00000 395 4.0964 0.00000 396 4.1342 0.00000 397 4.2278 0.00000 398 4.2326 0.00000 399 4.3196 0.00000 400 4.3732 0.00000 401 4.3973 0.00000 402 4.9005 0.00000 403 5.1577 0.00000 404 5.1788 0.00000 405 5.1942 0.00000 406 5.2870 0.00000 407 5.3585 0.00000 408 5.3753 0.00000 409 5.4824 0.00000 410 5.5202 0.00000 411 5.5746 0.00000 412 5.6328 0.00000 413 5.6769 0.00000 414 5.7358 0.00000 415 5.7862 0.00000 416 5.8627 0.00000 417 5.8803 0.00000 418 5.9492 0.00000 419 5.9901 0.00000 420 6.0617 0.00000 421 6.0985 0.00000 422 6.1096 0.00000 423 6.1186 0.00000 424 6.1327 0.00000 425 6.1528 0.00000 426 6.1943 0.00000 427 6.2143 0.00000 428 6.3040 0.00000 429 6.4127 0.00000 430 6.4663 0.00000 431 6.5270 0.00000 432 6.6591 0.00000 433 6.6993 0.00000 434 6.7550 0.00000 435 6.7864 0.00000 436 6.8236 0.00000 437 6.8764 0.00000 438 6.8913 0.00000 439 6.9134 0.00000 440 6.9299 0.00000 441 6.9667 0.00000 442 7.0005 0.00000 443 7.0407 0.00000 444 7.0789 0.00000 445 7.1070 0.00000 446 7.1676 0.00000 447 7.2683 0.00000 448 7.3061 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.8628 1.00000 2 -22.5631 1.00000 3 -21.1661 1.00000 4 -20.7778 1.00000 5 -10.6390 1.00000 6 -9.5155 1.00000 7 -9.4346 1.00000 8 -8.8250 1.00000 9 -8.7595 1.00000 10 -8.1496 1.00000 11 -8.1472 1.00000 12 -8.0829 1.00000 13 -7.7526 1.00000 14 -7.6767 1.00000 15 -7.4450 1.00000 16 -7.3920 1.00000 17 -7.2583 1.00000 18 -7.2569 1.00000 19 -7.1311 1.00000 20 -6.9679 1.00000 21 -6.9299 1.00000 22 -6.9252 1.00000 23 -6.9141 1.00000 24 -6.9133 1.00000 25 -6.7423 1.00000 26 -6.7411 1.00000 27 -6.6866 1.00000 28 -6.5853 1.00000 29 -6.5844 1.00000 30 -6.5480 1.00000 31 -6.5190 1.00000 32 -6.5176 1.00000 33 -6.4182 1.00000 34 -6.4153 1.00000 35 -6.3834 1.00000 36 -6.3039 1.00000 37 -6.3017 1.00000 38 -6.2940 1.00000 39 -6.1986 1.00000 40 -6.1870 1.00000 41 -6.1828 1.00000 42 -6.1579 1.00000 43 -6.1540 1.00000 44 -6.0566 1.00000 45 -6.0473 1.00000 46 -6.0348 1.00000 47 -6.0019 1.00000 48 -5.9483 1.00000 49 -5.9397 1.00000 50 -5.8823 1.00000 51 -5.8712 1.00000 52 -5.8605 1.00000 53 -5.8439 1.00000 54 -5.8402 1.00000 55 -5.8238 1.00000 56 -5.8170 1.00000 57 -5.8007 1.00000 58 -5.7872 1.00000 59 -5.7841 1.00000 60 -5.7786 1.00000 61 -5.7687 1.00000 62 -5.7649 1.00000 63 -5.7606 1.00000 64 -5.7195 1.00000 65 -5.6879 1.00000 66 -5.6801 1.00000 67 -5.6127 1.00000 68 -5.6096 1.00000 69 -5.5472 1.00000 70 -5.5178 1.00000 71 -5.5141 1.00000 72 -5.4404 1.00000 73 -5.4336 1.00000 74 -5.4245 1.00000 75 -5.4200 1.00000 76 -5.3563 1.00000 77 -5.3532 1.00000 78 -5.2348 1.00000 79 -5.2336 1.00000 80 -5.1270 1.00000 81 -5.1191 1.00000 82 -5.0588 1.00000 83 -5.0555 1.00000 84 -5.0211 1.00000 85 -5.0120 1.00000 86 -5.0047 1.00000 87 -4.9489 1.00000 88 -4.9094 1.00000 89 -4.9047 1.00000 90 -4.8885 1.00000 91 -4.8778 1.00000 92 -4.8414 1.00000 93 -4.8371 1.00000 94 -4.8177 1.00000 95 -4.8074 1.00000 96 -4.7887 1.00000 97 -4.7185 1.00000 98 -4.7141 1.00000 99 -4.6682 1.00000 100 -4.6611 1.00000 101 -4.6478 1.00000 102 -4.6171 1.00000 103 -4.6027 1.00000 104 -4.5865 1.00000 105 -4.5736 1.00000 106 -4.5657 1.00000 107 -4.5485 1.00000 108 -4.5248 1.00000 109 -4.4903 1.00000 110 -4.4540 1.00000 111 -4.4521 1.00000 112 -4.4253 1.00000 113 -4.4092 1.00000 114 -4.3902 1.00000 115 -4.3725 1.00000 116 -4.3347 1.00000 117 -4.3337 1.00000 118 -4.3027 1.00000 119 -4.2269 1.00000 120 -4.1969 1.00000 121 -4.1892 1.00000 122 -4.1682 1.00000 123 -4.1529 1.00000 124 -4.1140 1.00000 125 -4.0860 1.00000 126 -4.0508 1.00000 127 -4.0066 1.00000 128 -3.9963 1.00000 129 -3.9930 1.00000 130 -3.9632 1.00000 131 -3.9535 1.00000 132 -3.9396 1.00000 133 -3.8974 1.00000 134 -3.8848 1.00000 135 -3.8823 1.00000 136 -3.8763 1.00000 137 -3.8614 1.00000 138 -3.8372 1.00000 139 -3.8194 1.00000 140 -3.8067 1.00000 141 -3.7922 1.00000 142 -3.7761 1.00000 143 -3.7636 1.00000 144 -3.7531 1.00000 145 -3.7236 1.00000 146 -3.7030 1.00000 147 -3.6637 1.00000 148 -3.6010 1.00000 149 -3.5928 1.00000 150 -3.5857 1.00000 151 -3.5793 1.00000 152 -3.5716 1.00000 153 -3.5652 1.00000 154 -3.5449 1.00000 155 -3.5130 1.00000 156 -3.4960 1.00000 157 -3.4802 1.00000 158 -3.4644 1.00000 159 -3.4559 1.00000 160 -3.4400 1.00000 161 -3.4328 1.00000 162 -3.4169 1.00000 163 -3.3910 1.00000 164 -3.3747 1.00000 165 -3.3682 1.00000 166 -3.3669 1.00000 167 -3.3467 1.00000 168 -3.3354 1.00000 169 -3.3208 1.00000 170 -3.3102 1.00000 171 -3.2934 1.00000 172 -3.2575 1.00000 173 -3.2504 1.00000 174 -3.2377 1.00000 175 -3.2218 1.00000 176 -3.2122 1.00000 177 -3.2088 1.00000 178 -3.1954 1.00000 179 -3.1908 1.00000 180 -3.1720 1.00000 181 -3.1648 1.00000 182 -3.1516 1.00000 183 -3.1084 1.00000 184 -3.0917 1.00000 185 -3.0832 1.00000 186 -3.0669 1.00000 187 -3.0538 1.00000 188 -3.0508 1.00000 189 -3.0323 1.00000 190 -3.0241 1.00000 191 -3.0158 1.00000 192 -3.0092 1.00000 193 -3.0031 1.00000 194 -2.9997 1.00000 195 -2.9857 1.00000 196 -2.9752 1.00000 197 -2.9716 1.00000 198 -2.9488 1.00000 199 -2.9106 1.00000 200 -2.9038 1.00000 201 -2.8141 1.00000 202 -2.8054 1.00000 203 -2.7929 1.00000 204 -2.7288 1.00000 205 -2.7207 1.00000 206 -2.7138 1.00000 207 -2.7012 1.00000 208 -2.6934 1.00000 209 -2.6510 1.00000 210 -2.6112 1.00000 211 -2.5972 1.00000 212 -2.5940 1.00000 213 -2.5855 1.00000 214 -2.5390 1.00000 215 -2.4906 1.00000 216 -2.4331 1.00000 217 -2.4185 1.00000 218 -2.4138 1.00000 219 -2.4103 1.00000 220 -2.4025 1.00000 221 -2.3672 1.00000 222 -2.2646 1.00000 223 -2.2625 1.00000 224 -2.2551 1.00000 225 -2.2514 1.00000 226 -2.2455 1.00000 227 -2.2431 1.00000 228 -2.2381 1.00000 229 -2.2331 1.00000 230 -2.2132 1.00000 231 -2.2064 1.00000 232 -2.1910 1.00000 233 -2.1741 1.00000 234 -2.1447 1.00000 235 -2.1398 1.00000 236 -2.1243 1.00000 237 -2.1170 1.00000 238 -2.0521 1.00000 239 -2.0479 1.00000 240 -2.0325 1.00000 241 -2.0295 1.00000 242 -1.9875 1.00000 243 -1.9754 1.00000 244 -1.9229 1.00000 245 -1.8890 1.00000 246 -1.8682 1.00000 247 -1.8379 1.00000 248 -1.8309 1.00000 249 -1.7991 1.00000 250 -1.7804 1.00000 251 -1.7718 1.00000 252 -1.7607 1.00000 253 -1.6865 1.00000 254 -1.6766 1.00000 255 -1.6560 1.00000 256 -1.6465 1.00000 257 -1.5857 1.00000 258 -1.5815 1.00000 259 -1.4952 1.00000 260 -1.4858 1.00000 261 -1.4773 1.00000 262 -1.4578 1.00000 263 -1.4426 1.00000 264 -1.4381 1.00000 265 -1.4159 1.00000 266 -1.3879 1.00000 267 -1.3814 1.00000 268 -1.3061 1.00000 269 -1.2922 1.00000 270 -1.2699 1.00000 271 -1.2668 1.00000 272 -1.2540 1.00000 273 -1.2498 1.00000 274 -1.2179 1.00000 275 -1.2138 1.00000 276 -1.1939 1.00000 277 -1.1866 1.00000 278 -1.1828 1.00000 279 -1.1739 1.00000 280 -1.1697 1.00000 281 -1.1431 1.00000 282 -1.1388 1.00000 283 -1.1150 1.00000 284 -1.1093 1.00000 285 -1.0797 1.00000 286 -1.0614 1.00000 287 -1.0538 1.00000 288 -1.0210 1.00000 289 -1.0070 1.00000 290 -0.9807 1.00000 291 -0.9730 1.00000 292 -0.9302 1.00000 293 -0.9186 1.00000 294 -0.9139 1.00000 295 -0.9081 1.00000 296 -0.8990 1.00000 297 -0.8809 1.00000 298 -0.7615 1.00000 299 -0.7488 1.00000 300 -0.7130 1.00000 301 -0.7016 1.00000 302 -0.6917 1.00000 303 -0.6784 1.00000 304 -0.6513 1.00000 305 -0.6423 1.00000 306 -0.6210 1.00000 307 -0.5873 1.00000 308 -0.5765 1.00000 309 -0.5562 1.00000 310 -0.5181 1.00000 311 -0.5119 1.00000 312 -0.4995 1.00000 313 -0.4933 1.00000 314 -0.4595 1.00000 315 -0.4436 1.00000 316 -0.4387 1.00000 317 -0.4025 1.00000 318 -0.3921 1.00000 319 -0.3887 1.00000 320 -0.3663 1.00000 321 -0.3314 1.00000 322 -0.3277 1.00000 323 -0.2953 1.00000 324 -0.2907 1.00000 325 -0.2688 1.00000 326 -0.2667 1.00000 327 -0.2582 1.00000 328 -0.2472 1.00001 329 -0.2439 1.00002 330 -0.2143 1.00055 331 -0.2072 1.00107 332 -0.2030 1.00155 333 -0.1996 1.00208 334 -0.1843 1.00657 335 -0.1770 1.01051 336 -0.1628 1.02171 337 -0.0903 0.64937 338 -0.0723 0.34900 339 -0.0658 0.25068 340 -0.0611 0.18600 341 -0.0165 -0.03472 342 -0.0145 -0.03378 343 -0.0045 -0.02594 344 0.0006 -0.02132 345 0.0032 -0.01897 346 0.0146 -0.01028 347 0.0349 -0.00244 348 0.0366 -0.00213 349 0.1638 -0.00000 350 0.1755 -0.00000 351 0.1956 -0.00000 352 0.2232 -0.00000 353 0.2278 -0.00000 354 0.2532 -0.00000 355 0.2627 -0.00000 356 0.2681 -0.00000 357 0.4547 -0.00000 358 0.5751 -0.00000 359 0.5941 -0.00000 360 0.5981 -0.00000 361 0.7026 -0.00000 362 0.7255 -0.00000 363 0.7760 -0.00000 364 0.7913 -0.00000 365 0.8453 -0.00000 366 0.9241 -0.00000 367 1.4018 0.00000 368 1.5333 0.00000 369 1.5349 0.00000 370 1.6122 0.00000 371 1.7003 0.00000 372 1.8090 0.00000 373 1.8407 0.00000 374 1.9029 0.00000 375 1.9034 0.00000 376 2.0113 0.00000 377 2.0727 0.00000 378 2.2275 0.00000 379 2.2353 0.00000 380 2.4090 0.00000 381 2.4174 0.00000 382 2.8692 0.00000 383 2.8885 0.00000 384 2.9163 0.00000 385 2.9501 0.00000 386 3.0912 0.00000 387 3.1880 0.00000 388 3.4475 0.00000 389 3.4516 0.00000 390 3.4751 0.00000 391 3.4993 0.00000 392 3.8912 0.00000 393 3.9269 0.00000 394 4.0210 0.00000 395 4.0992 0.00000 396 4.1427 0.00000 397 4.2216 0.00000 398 4.2355 0.00000 399 4.2955 0.00000 400 4.3819 0.00000 401 4.3959 0.00000 402 4.9270 0.00000 403 5.1584 0.00000 404 5.1829 0.00000 405 5.1990 0.00000 406 5.3306 0.00000 407 5.3576 0.00000 408 5.4079 0.00000 409 5.4266 0.00000 410 5.5346 0.00000 411 5.5895 0.00000 412 5.6091 0.00000 413 5.6413 0.00000 414 5.6817 0.00000 415 5.8179 0.00000 416 5.8542 0.00000 417 5.9074 0.00000 418 5.9260 0.00000 419 5.9674 0.00000 420 6.0561 0.00000 421 6.0899 0.00000 422 6.1134 0.00000 423 6.1191 0.00000 424 6.1284 0.00000 425 6.1530 0.00000 426 6.1817 0.00000 427 6.2416 0.00000 428 6.3334 0.00000 429 6.3877 0.00000 430 6.4560 0.00000 431 6.5347 0.00000 432 6.6097 0.00000 433 6.6929 0.00000 434 6.7727 0.00000 435 6.8068 0.00000 436 6.8437 0.00000 437 6.8834 0.00000 438 6.8944 0.00000 439 6.9208 0.00000 440 6.9393 0.00000 441 6.9461 0.00000 442 7.0038 0.00000 443 7.0764 0.00000 444 7.1005 0.00000 445 7.1556 0.00000 446 7.2583 0.00000 447 7.3063 0.00000 448 7.6102 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.8628 1.00000 2 -22.5631 1.00000 3 -21.1661 1.00000 4 -20.7778 1.00000 5 -10.6390 1.00000 6 -9.5167 1.00000 7 -9.4336 1.00000 8 -8.8263 1.00000 9 -8.7577 1.00000 10 -8.1493 1.00000 11 -8.1480 1.00000 12 -8.0828 1.00000 13 -7.7528 1.00000 14 -7.6775 1.00000 15 -7.4428 1.00000 16 -7.3914 1.00000 17 -7.2576 1.00000 18 -7.2573 1.00000 19 -7.1311 1.00000 20 -6.9666 1.00000 21 -6.9300 1.00000 22 -6.9230 1.00000 23 -6.9182 1.00000 24 -6.9164 1.00000 25 -6.7433 1.00000 26 -6.7414 1.00000 27 -6.6865 1.00000 28 -6.5860 1.00000 29 -6.5837 1.00000 30 -6.5471 1.00000 31 -6.5184 1.00000 32 -6.5172 1.00000 33 -6.4185 1.00000 34 -6.4157 1.00000 35 -6.3833 1.00000 36 -6.3058 1.00000 37 -6.3030 1.00000 38 -6.2937 1.00000 39 -6.1940 1.00000 40 -6.1875 1.00000 41 -6.1856 1.00000 42 -6.1586 1.00000 43 -6.1534 1.00000 44 -6.0512 1.00000 45 -6.0475 1.00000 46 -6.0316 1.00000 47 -5.9943 1.00000 48 -5.9543 1.00000 49 -5.9397 1.00000 50 -5.8833 1.00000 51 -5.8704 1.00000 52 -5.8658 1.00000 53 -5.8436 1.00000 54 -5.8392 1.00000 55 -5.8225 1.00000 56 -5.8094 1.00000 57 -5.7976 1.00000 58 -5.7901 1.00000 59 -5.7841 1.00000 60 -5.7783 1.00000 61 -5.7715 1.00000 62 -5.7654 1.00000 63 -5.7617 1.00000 64 -5.7377 1.00000 65 -5.6873 1.00000 66 -5.6671 1.00000 67 -5.6139 1.00000 68 -5.6087 1.00000 69 -5.5478 1.00000 70 -5.5202 1.00000 71 -5.5145 1.00000 72 -5.4388 1.00000 73 -5.4350 1.00000 74 -5.4233 1.00000 75 -5.4196 1.00000 76 -5.3556 1.00000 77 -5.3533 1.00000 78 -5.2348 1.00000 79 -5.2317 1.00000 80 -5.1252 1.00000 81 -5.1199 1.00000 82 -5.0639 1.00000 83 -5.0585 1.00000 84 -5.0275 1.00000 85 -5.0122 1.00000 86 -4.9974 1.00000 87 -4.9448 1.00000 88 -4.9092 1.00000 89 -4.9068 1.00000 90 -4.8888 1.00000 91 -4.8843 1.00000 92 -4.8432 1.00000 93 -4.8394 1.00000 94 -4.8159 1.00000 95 -4.8062 1.00000 96 -4.7780 1.00000 97 -4.7244 1.00000 98 -4.7193 1.00000 99 -4.6761 1.00000 100 -4.6646 1.00000 101 -4.6196 1.00000 102 -4.6069 1.00000 103 -4.6027 1.00000 104 -4.5969 1.00000 105 -4.5757 1.00000 106 -4.5694 1.00000 107 -4.5404 1.00000 108 -4.5272 1.00000 109 -4.4911 1.00000 110 -4.4577 1.00000 111 -4.4464 1.00000 112 -4.4210 1.00000 113 -4.4092 1.00000 114 -4.3943 1.00000 115 -4.3707 1.00000 116 -4.3414 1.00000 117 -4.3292 1.00000 118 -4.3045 1.00000 119 -4.2120 1.00000 120 -4.2010 1.00000 121 -4.1943 1.00000 122 -4.1715 1.00000 123 -4.1524 1.00000 124 -4.1315 1.00000 125 -4.0833 1.00000 126 -4.0453 1.00000 127 -4.0027 1.00000 128 -3.9961 1.00000 129 -3.9889 1.00000 130 -3.9782 1.00000 131 -3.9559 1.00000 132 -3.9306 1.00000 133 -3.9035 1.00000 134 -3.8968 1.00000 135 -3.8831 1.00000 136 -3.8681 1.00000 137 -3.8586 1.00000 138 -3.8295 1.00000 139 -3.8130 1.00000 140 -3.8063 1.00000 141 -3.7952 1.00000 142 -3.7764 1.00000 143 -3.7619 1.00000 144 -3.7557 1.00000 145 -3.7258 1.00000 146 -3.7141 1.00000 147 -3.6743 1.00000 148 -3.6070 1.00000 149 -3.5906 1.00000 150 -3.5838 1.00000 151 -3.5789 1.00000 152 -3.5709 1.00000 153 -3.5649 1.00000 154 -3.5455 1.00000 155 -3.5087 1.00000 156 -3.4963 1.00000 157 -3.4814 1.00000 158 -3.4631 1.00000 159 -3.4566 1.00000 160 -3.4451 1.00000 161 -3.4326 1.00000 162 -3.4096 1.00000 163 -3.3891 1.00000 164 -3.3779 1.00000 165 -3.3685 1.00000 166 -3.3665 1.00000 167 -3.3535 1.00000 168 -3.3348 1.00000 169 -3.3220 1.00000 170 -3.3099 1.00000 171 -3.2864 1.00000 172 -3.2556 1.00000 173 -3.2456 1.00000 174 -3.2385 1.00000 175 -3.2263 1.00000 176 -3.2174 1.00000 177 -3.2051 1.00000 178 -3.1949 1.00000 179 -3.1829 1.00000 180 -3.1733 1.00000 181 -3.1648 1.00000 182 -3.1384 1.00000 183 -3.1086 1.00000 184 -3.0934 1.00000 185 -3.0866 1.00000 186 -3.0667 1.00000 187 -3.0539 1.00000 188 -3.0494 1.00000 189 -3.0375 1.00000 190 -3.0264 1.00000 191 -3.0142 1.00000 192 -3.0126 1.00000 193 -3.0016 1.00000 194 -2.9921 1.00000 195 -2.9856 1.00000 196 -2.9780 1.00000 197 -2.9689 1.00000 198 -2.9466 1.00000 199 -2.9083 1.00000 200 -2.8828 1.00000 201 -2.8202 1.00000 202 -2.8077 1.00000 203 -2.7872 1.00000 204 -2.7233 1.00000 205 -2.7205 1.00000 206 -2.7134 1.00000 207 -2.7037 1.00000 208 -2.6934 1.00000 209 -2.6541 1.00000 210 -2.6070 1.00000 211 -2.6012 1.00000 212 -2.5973 1.00000 213 -2.5856 1.00000 214 -2.5462 1.00000 215 -2.5110 1.00000 216 -2.4316 1.00000 217 -2.4250 1.00000 218 -2.4203 1.00000 219 -2.4154 1.00000 220 -2.3801 1.00000 221 -2.3641 1.00000 222 -2.2670 1.00000 223 -2.2613 1.00000 224 -2.2540 1.00000 225 -2.2512 1.00000 226 -2.2454 1.00000 227 -2.2398 1.00000 228 -2.2349 1.00000 229 -2.2329 1.00000 230 -2.2185 1.00000 231 -2.2007 1.00000 232 -2.1851 1.00000 233 -2.1751 1.00000 234 -2.1479 1.00000 235 -2.1403 1.00000 236 -2.1244 1.00000 237 -2.1201 1.00000 238 -2.0557 1.00000 239 -2.0498 1.00000 240 -2.0248 1.00000 241 -2.0137 1.00000 242 -1.9905 1.00000 243 -1.9729 1.00000 244 -1.9531 1.00000 245 -1.8841 1.00000 246 -1.8661 1.00000 247 -1.8329 1.00000 248 -1.8280 1.00000 249 -1.7986 1.00000 250 -1.7827 1.00000 251 -1.7767 1.00000 252 -1.7680 1.00000 253 -1.6863 1.00000 254 -1.6752 1.00000 255 -1.6525 1.00000 256 -1.6443 1.00000 257 -1.5857 1.00000 258 -1.5809 1.00000 259 -1.5014 1.00000 260 -1.4812 1.00000 261 -1.4768 1.00000 262 -1.4557 1.00000 263 -1.4493 1.00000 264 -1.4350 1.00000 265 -1.4227 1.00000 266 -1.3902 1.00000 267 -1.3680 1.00000 268 -1.3055 1.00000 269 -1.2872 1.00000 270 -1.2743 1.00000 271 -1.2686 1.00000 272 -1.2630 1.00000 273 -1.2481 1.00000 274 -1.2145 1.00000 275 -1.2106 1.00000 276 -1.1914 1.00000 277 -1.1843 1.00000 278 -1.1805 1.00000 279 -1.1698 1.00000 280 -1.1654 1.00000 281 -1.1410 1.00000 282 -1.1391 1.00000 283 -1.1127 1.00000 284 -1.1087 1.00000 285 -1.0730 1.00000 286 -1.0701 1.00000 287 -1.0506 1.00000 288 -1.0319 1.00000 289 -1.0151 1.00000 290 -0.9801 1.00000 291 -0.9768 1.00000 292 -0.9260 1.00000 293 -0.9170 1.00000 294 -0.9145 1.00000 295 -0.9095 1.00000 296 -0.8946 1.00000 297 -0.8733 1.00000 298 -0.7534 1.00000 299 -0.7427 1.00000 300 -0.7367 1.00000 301 -0.7042 1.00000 302 -0.6936 1.00000 303 -0.6814 1.00000 304 -0.6461 1.00000 305 -0.6392 1.00000 306 -0.6257 1.00000 307 -0.5861 1.00000 308 -0.5740 1.00000 309 -0.5532 1.00000 310 -0.5171 1.00000 311 -0.5124 1.00000 312 -0.5066 1.00000 313 -0.4914 1.00000 314 -0.4579 1.00000 315 -0.4466 1.00000 316 -0.4456 1.00000 317 -0.4014 1.00000 318 -0.3918 1.00000 319 -0.3901 1.00000 320 -0.3654 1.00000 321 -0.3372 1.00000 322 -0.3223 1.00000 323 -0.2936 1.00000 324 -0.2861 1.00000 325 -0.2737 1.00000 326 -0.2687 1.00000 327 -0.2551 1.00001 328 -0.2513 1.00001 329 -0.2451 1.00002 330 -0.2149 1.00052 331 -0.2078 1.00102 332 -0.2022 1.00166 333 -0.1984 1.00229 334 -0.1954 1.00291 335 -0.1741 1.01240 336 -0.1650 1.01977 337 -0.0899 0.64235 338 -0.0740 0.37691 339 -0.0655 0.24585 340 -0.0603 0.17667 341 -0.0151 -0.03412 342 -0.0067 -0.02801 343 -0.0002 -0.02205 344 0.0021 -0.01994 345 0.0054 -0.01704 346 0.0084 -0.01463 347 0.0355 -0.00233 348 0.0367 -0.00211 349 0.1747 -0.00000 350 0.1885 -0.00000 351 0.1962 -0.00000 352 0.2169 -0.00000 353 0.2206 -0.00000 354 0.2546 -0.00000 355 0.2591 -0.00000 356 0.2686 -0.00000 357 0.4486 -0.00000 358 0.5794 -0.00000 359 0.5956 -0.00000 360 0.5966 -0.00000 361 0.7078 -0.00000 362 0.7210 -0.00000 363 0.7795 -0.00000 364 0.7836 -0.00000 365 0.8361 -0.00000 366 0.9251 -0.00000 367 1.4035 0.00000 368 1.5332 0.00000 369 1.5397 0.00000 370 1.6009 0.00000 371 1.7122 0.00000 372 1.8149 0.00000 373 1.8367 0.00000 374 1.9013 0.00000 375 1.9053 0.00000 376 2.0130 0.00000 377 2.0693 0.00000 378 2.2259 0.00000 379 2.2347 0.00000 380 2.4104 0.00000 381 2.4169 0.00000 382 2.8746 0.00000 383 2.9011 0.00000 384 2.9180 0.00000 385 2.9360 0.00000 386 3.0893 0.00000 387 3.2058 0.00000 388 3.4490 0.00000 389 3.4515 0.00000 390 3.4651 0.00000 391 3.5071 0.00000 392 3.9077 0.00000 393 3.9300 0.00000 394 3.9938 0.00000 395 4.0761 0.00000 396 4.1509 0.00000 397 4.2164 0.00000 398 4.2355 0.00000 399 4.2900 0.00000 400 4.3833 0.00000 401 4.3941 0.00000 402 4.9177 0.00000 403 5.1459 0.00000 404 5.1820 0.00000 405 5.1976 0.00000 406 5.2810 0.00000 407 5.3707 0.00000 408 5.4102 0.00000 409 5.5212 0.00000 410 5.5369 0.00000 411 5.5585 0.00000 412 5.6215 0.00000 413 5.6666 0.00000 414 5.7058 0.00000 415 5.8271 0.00000 416 5.8673 0.00000 417 5.9030 0.00000 418 5.9241 0.00000 419 5.9533 0.00000 420 6.0663 0.00000 421 6.0963 0.00000 422 6.1060 0.00000 423 6.1160 0.00000 424 6.1268 0.00000 425 6.1371 0.00000 426 6.1723 0.00000 427 6.2282 0.00000 428 6.2900 0.00000 429 6.3682 0.00000 430 6.4661 0.00000 431 6.5054 0.00000 432 6.6116 0.00000 433 6.7478 0.00000 434 6.7733 0.00000 435 6.7991 0.00000 436 6.8314 0.00000 437 6.8560 0.00000 438 6.8903 0.00000 439 6.8978 0.00000 440 6.9305 0.00000 441 6.9489 0.00000 442 7.0212 0.00000 443 7.0688 0.00000 444 7.0798 0.00000 445 7.1323 0.00000 446 7.2022 0.00000 447 7.2956 0.00000 448 7.3459 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.8629 1.00000 2 -22.5631 1.00000 3 -21.1662 1.00000 4 -20.7778 1.00000 5 -10.6390 1.00000 6 -9.5119 1.00000 7 -8.9806 1.00000 8 -8.9757 1.00000 9 -8.9668 1.00000 10 -8.8237 1.00000 11 -7.7550 1.00000 12 -7.6970 1.00000 13 -7.6368 1.00000 14 -7.6312 1.00000 15 -7.6164 1.00000 16 -7.3940 1.00000 17 -7.2766 1.00000 18 -7.2739 1.00000 19 -7.2732 1.00000 20 -6.8149 1.00000 21 -6.8131 1.00000 22 -6.8058 1.00000 23 -6.7952 1.00000 24 -6.7910 1.00000 25 -6.7889 1.00000 26 -6.5394 1.00000 27 -6.5252 1.00000 28 -6.5144 1.00000 29 -6.5037 1.00000 30 -6.5014 1.00000 31 -6.4944 1.00000 32 -6.4460 1.00000 33 -6.4438 1.00000 34 -6.4391 1.00000 35 -6.4356 1.00000 36 -6.4325 1.00000 37 -6.4300 1.00000 38 -6.3121 1.00000 39 -6.3024 1.00000 40 -6.2947 1.00000 41 -6.2909 1.00000 42 -6.2840 1.00000 43 -6.2785 1.00000 44 -6.2424 1.00000 45 -6.2369 1.00000 46 -6.2313 1.00000 47 -6.0011 1.00000 48 -5.9972 1.00000 49 -5.9944 1.00000 50 -5.9897 1.00000 51 -5.9886 1.00000 52 -5.9862 1.00000 53 -5.8899 1.00000 54 -5.8678 1.00000 55 -5.8635 1.00000 56 -5.8583 1.00000 57 -5.8078 1.00000 58 -5.7994 1.00000 59 -5.7962 1.00000 60 -5.7923 1.00000 61 -5.7875 1.00000 62 -5.7313 1.00000 63 -5.5155 1.00000 64 -5.5134 1.00000 65 -5.5003 1.00000 66 -5.4968 1.00000 67 -5.4934 1.00000 68 -5.4910 1.00000 69 -5.4868 1.00000 70 -5.4831 1.00000 71 -5.4757 1.00000 72 -5.4566 1.00000 73 -5.4498 1.00000 74 -5.4480 1.00000 75 -5.3619 1.00000 76 -5.3594 1.00000 77 -5.3502 1.00000 78 -5.3457 1.00000 79 -5.3428 1.00000 80 -5.3418 1.00000 81 -5.2394 1.00000 82 -5.2267 1.00000 83 -5.2186 1.00000 84 -5.0226 1.00000 85 -5.0158 1.00000 86 -5.0078 1.00000 87 -4.9702 1.00000 88 -4.9077 1.00000 89 -4.8848 1.00000 90 -4.8802 1.00000 91 -4.8755 1.00000 92 -4.8705 1.00000 93 -4.8680 1.00000 94 -4.8595 1.00000 95 -4.8498 1.00000 96 -4.8451 1.00000 97 -4.8392 1.00000 98 -4.8347 1.00000 99 -4.7297 1.00000 100 -4.7286 1.00000 101 -4.7263 1.00000 102 -4.6598 1.00000 103 -4.6140 1.00000 104 -4.5757 1.00000 105 -4.5412 1.00000 106 -4.5357 1.00000 107 -4.5260 1.00000 108 -4.5198 1.00000 109 -4.5142 1.00000 110 -4.5034 1.00000 111 -4.4609 1.00000 112 -4.3863 1.00000 113 -4.3803 1.00000 114 -4.3746 1.00000 115 -4.2918 1.00000 116 -4.2689 1.00000 117 -4.2580 1.00000 118 -4.1944 1.00000 119 -4.1690 1.00000 120 -4.1597 1.00000 121 -4.1563 1.00000 122 -4.1458 1.00000 123 -4.1423 1.00000 124 -4.1400 1.00000 125 -4.1347 1.00000 126 -4.1319 1.00000 127 -4.1279 1.00000 128 -4.1239 1.00000 129 -4.1146 1.00000 130 -4.0293 1.00000 131 -3.8821 1.00000 132 -3.8574 1.00000 133 -3.8490 1.00000 134 -3.8413 1.00000 135 -3.8269 1.00000 136 -3.8199 1.00000 137 -3.8180 1.00000 138 -3.8124 1.00000 139 -3.7671 1.00000 140 -3.7643 1.00000 141 -3.7438 1.00000 142 -3.6907 1.00000 143 -3.6825 1.00000 144 -3.6762 1.00000 145 -3.6727 1.00000 146 -3.6645 1.00000 147 -3.6570 1.00000 148 -3.6125 1.00000 149 -3.5937 1.00000 150 -3.5788 1.00000 151 -3.5752 1.00000 152 -3.5715 1.00000 153 -3.5671 1.00000 154 -3.5616 1.00000 155 -3.5426 1.00000 156 -3.5305 1.00000 157 -3.5204 1.00000 158 -3.5095 1.00000 159 -3.5021 1.00000 160 -3.4947 1.00000 161 -3.4816 1.00000 162 -3.4546 1.00000 163 -3.4399 1.00000 164 -3.4247 1.00000 165 -3.4111 1.00000 166 -3.3706 1.00000 167 -3.3656 1.00000 168 -3.3409 1.00000 169 -3.3048 1.00000 170 -3.2985 1.00000 171 -3.2929 1.00000 172 -3.2863 1.00000 173 -3.2820 1.00000 174 -3.2745 1.00000 175 -3.2728 1.00000 176 -3.2675 1.00000 177 -3.2578 1.00000 178 -3.2328 1.00000 179 -3.2241 1.00000 180 -3.2224 1.00000 181 -3.2028 1.00000 182 -3.1926 1.00000 183 -3.1784 1.00000 184 -3.1648 1.00000 185 -3.1444 1.00000 186 -3.1368 1.00000 187 -3.1229 1.00000 188 -3.1055 1.00000 189 -3.1029 1.00000 190 -3.0753 1.00000 191 -3.0388 1.00000 192 -3.0196 1.00000 193 -2.9638 1.00000 194 -2.9599 1.00000 195 -2.9553 1.00000 196 -2.9491 1.00000 197 -2.9210 1.00000 198 -2.8571 1.00000 199 -2.8459 1.00000 200 -2.8387 1.00000 201 -2.8324 1.00000 202 -2.8219 1.00000 203 -2.8025 1.00000 204 -2.7726 1.00000 205 -2.7653 1.00000 206 -2.6994 1.00000 207 -2.6883 1.00000 208 -2.6595 1.00000 209 -2.6524 1.00000 210 -2.5747 1.00000 211 -2.5489 1.00000 212 -2.5349 1.00000 213 -2.5187 1.00000 214 -2.2945 1.00000 215 -2.2924 1.00000 216 -2.2804 1.00000 217 -2.2153 1.00000 218 -2.2083 1.00000 219 -2.2049 1.00000 220 -2.2011 1.00000 221 -2.1962 1.00000 222 -2.1927 1.00000 223 -2.1697 1.00000 224 -2.1618 1.00000 225 -2.1533 1.00000 226 -2.1226 1.00000 227 -2.1086 1.00000 228 -2.0976 1.00000 229 -2.0893 1.00000 230 -2.0641 1.00000 231 -2.0607 1.00000 232 -2.0491 1.00000 233 -2.0466 1.00000 234 -2.0420 1.00000 235 -2.0372 1.00000 236 -2.0135 1.00000 237 -2.0047 1.00000 238 -1.9997 1.00000 239 -1.9433 1.00000 240 -1.9322 1.00000 241 -1.9238 1.00000 242 -1.9144 1.00000 243 -1.9050 1.00000 244 -1.9035 1.00000 245 -1.8938 1.00000 246 -1.8625 1.00000 247 -1.8100 1.00000 248 -1.7874 1.00000 249 -1.7837 1.00000 250 -1.7777 1.00000 251 -1.7713 1.00000 252 -1.7545 1.00000 253 -1.7497 1.00000 254 -1.7454 1.00000 255 -1.7355 1.00000 256 -1.7226 1.00000 257 -1.6984 1.00000 258 -1.6853 1.00000 259 -1.6803 1.00000 260 -1.6670 1.00000 261 -1.6457 1.00000 262 -1.4604 1.00000 263 -1.4295 1.00000 264 -1.3828 1.00000 265 -1.3438 1.00000 266 -1.3320 1.00000 267 -1.3227 1.00000 268 -1.2841 1.00000 269 -1.2783 1.00000 270 -1.2732 1.00000 271 -1.2693 1.00000 272 -1.2559 1.00000 273 -1.2475 1.00000 274 -1.1744 1.00000 275 -1.1679 1.00000 276 -1.1472 1.00000 277 -1.0728 1.00000 278 -1.0662 1.00000 279 -1.0625 1.00000 280 -1.0598 1.00000 281 -1.0564 1.00000 282 -1.0509 1.00000 283 -1.0410 1.00000 284 -1.0219 1.00000 285 -1.0042 1.00000 286 -0.9466 1.00000 287 -0.9287 1.00000 288 -0.9112 1.00000 289 -0.9061 1.00000 290 -0.9032 1.00000 291 -0.9007 1.00000 292 -0.8931 1.00000 293 -0.8910 1.00000 294 -0.8869 1.00000 295 -0.8781 1.00000 296 -0.8711 1.00000 297 -0.8609 1.00000 298 -0.8564 1.00000 299 -0.8493 1.00000 300 -0.8412 1.00000 301 -0.8004 1.00000 302 -0.7663 1.00000 303 -0.7259 1.00000 304 -0.6968 1.00000 305 -0.6102 1.00000 306 -0.6051 1.00000 307 -0.5997 1.00000 308 -0.5921 1.00000 309 -0.5860 1.00000 310 -0.5731 1.00000 311 -0.4928 1.00000 312 -0.4888 1.00000 313 -0.4845 1.00000 314 -0.4188 1.00000 315 -0.4143 1.00000 316 -0.4118 1.00000 317 -0.4093 1.00000 318 -0.3975 1.00000 319 -0.3915 1.00000 320 -0.3783 1.00000 321 -0.3757 1.00000 322 -0.3601 1.00000 323 -0.3230 1.00000 324 -0.3143 1.00000 325 -0.3112 1.00000 326 -0.3061 1.00000 327 -0.3036 1.00000 328 -0.2924 1.00000 329 -0.2716 1.00000 330 -0.2661 1.00000 331 -0.2608 1.00000 332 -0.2533 1.00001 333 -0.2485 1.00001 334 -0.2470 1.00001 335 -0.2458 1.00002 336 -0.2416 1.00003 337 -0.2345 1.00007 338 -0.2284 1.00013 339 -0.2211 1.00028 340 -0.2086 1.00095 341 -0.2028 1.00158 342 -0.1847 1.00639 343 -0.1402 1.03508 344 0.0293 -0.00380 345 0.0327 -0.00291 346 0.0372 -0.00203 347 0.0399 -0.00160 348 0.0460 -0.00094 349 0.0557 -0.00037 350 0.0838 -0.00002 351 0.0905 -0.00001 352 0.0955 -0.00000 353 0.3643 -0.00000 354 0.3688 -0.00000 355 0.3817 -0.00000 356 0.3847 -0.00000 357 0.3874 -0.00000 358 0.3922 -0.00000 359 0.5954 -0.00000 360 0.6000 -0.00000 361 0.6098 -0.00000 362 0.6132 -0.00000 363 0.6188 -0.00000 364 0.6197 -0.00000 365 0.7176 -0.00000 366 0.7491 -0.00000 367 0.7666 -0.00000 368 0.9154 -0.00000 369 1.1353 -0.00000 370 1.1447 -0.00000 371 1.2408 -0.00000 372 1.6287 0.00000 373 1.6457 0.00000 374 1.6527 0.00000 375 1.6571 0.00000 376 1.7013 0.00000 377 1.7490 0.00000 378 2.6538 0.00000 379 2.6785 0.00000 380 2.7290 0.00000 381 2.8092 0.00000 382 2.8446 0.00000 383 2.9101 0.00000 384 3.2187 0.00000 385 3.2224 0.00000 386 3.2299 0.00000 387 3.6881 0.00000 388 3.6999 0.00000 389 3.7060 0.00000 390 3.8737 0.00000 391 3.9136 0.00000 392 3.9319 0.00000 393 3.9403 0.00000 394 3.9626 0.00000 395 4.0196 0.00000 396 4.1563 0.00000 397 4.1658 0.00000 398 4.1873 0.00000 399 4.2451 0.00000 400 4.5675 0.00000 401 4.5720 0.00000 402 4.5867 0.00000 403 4.8216 0.00000 404 4.8677 0.00000 405 4.8744 0.00000 406 5.0125 0.00000 407 5.1186 0.00000 408 5.2060 0.00000 409 5.3439 0.00000 410 5.3721 0.00000 411 5.4755 0.00000 412 5.5610 0.00000 413 5.6285 0.00000 414 5.8238 0.00000 415 5.8542 0.00000 416 5.9211 0.00000 417 5.9876 0.00000 418 6.0136 0.00000 419 6.0382 0.00000 420 6.1045 0.00000 421 6.1207 0.00000 422 6.1555 0.00000 423 6.1663 0.00000 424 6.1899 0.00000 425 6.2713 0.00000 426 6.4024 0.00000 427 6.4774 0.00000 428 6.5133 0.00000 429 6.5324 0.00000 430 6.5678 0.00000 431 6.5823 0.00000 432 6.6199 0.00000 433 6.6286 0.00000 434 6.6828 0.00000 435 6.6928 0.00000 436 6.7611 0.00000 437 6.7758 0.00000 438 6.7952 0.00000 439 7.0476 0.00000 440 7.1051 0.00000 441 7.1233 0.00000 442 7.1468 0.00000 443 7.1885 0.00000 444 7.2239 0.00000 445 7.3099 0.00000 446 7.4895 0.00000 447 7.5793 0.00000 448 7.6420 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 -6.642 0.000 -0.000 -0.012 -0.000 -6.740 0.000 -0.000 0.000 -6.523 -0.001 0.001 -0.011 0.000 -6.625 -0.001 -0.000 -0.001 -6.515 0.001 -0.000 -0.000 -0.001 -6.617 -0.012 0.001 0.001 -6.524 0.001 -0.012 0.001 0.001 -0.000 -0.011 -0.000 0.001 -6.642 -0.000 -0.011 -0.000 -6.740 0.000 -0.000 -0.012 -0.000 -6.822 0.000 -0.000 0.000 -6.625 -0.001 0.001 -0.011 0.000 -6.710 -0.001 -0.000 -0.001 -6.617 0.001 -0.000 -0.000 -0.001 -6.703 -0.012 0.001 0.001 -6.626 0.001 -0.012 0.001 0.001 -0.000 -0.011 -0.000 0.001 -6.740 -0.000 -0.011 -0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.054 -0.001 0.000 -0.000 0.000 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.642 0.000 -0.000 -0.012 -0.000 -6.740 0.000 -0.000 0.000 -6.523 -0.001 0.001 -0.011 0.000 -6.625 -0.001 -0.000 -0.001 -6.515 0.001 -0.000 -0.000 -0.001 -6.617 -0.012 0.001 0.001 -6.524 0.001 -0.012 0.001 0.001 -0.000 -0.011 -0.000 0.001 -6.642 -0.000 -0.011 -0.000 -6.740 0.000 -0.000 -0.012 -0.000 -6.822 0.000 -0.000 0.000 -6.625 -0.001 0.001 -0.011 0.000 -6.710 -0.001 -0.000 -0.001 -6.617 0.001 -0.000 -0.000 -0.001 -6.703 -0.012 0.001 0.001 -6.626 0.001 -0.012 0.001 0.001 -0.000 -0.011 -0.000 0.001 -6.740 -0.000 -0.011 -0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.054 -0.001 0.000 -0.000 0.000 -0.053 -0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.147 -0.001 0.005 -0.231 -0.001 -2.115 0.001 -0.003 0.051 0.000 0.002 -0.001 0.000 0.000 -0.051 0.000 -0.001 4.042 -0.009 0.008 -0.224 0.001 -2.230 0.004 -0.003 0.054 -0.005 0.001 -0.265 -0.001 -0.000 0.016 0.005 -0.009 4.340 0.014 -0.012 -0.003 0.004 -2.760 -0.008 0.009 0.861 -0.143 0.001 -0.328 0.000 0.000 -0.231 0.008 0.014 4.018 0.003 0.059 -0.003 -0.008 -2.217 -0.000 0.007 -0.002 0.000 -0.001 -0.265 -0.000 -0.001 -0.224 -0.012 0.003 3.151 0.000 0.046 0.009 -0.001 -2.120 -0.005 0.000 -0.050 0.001 0.000 0.003 -2.115 0.001 -0.003 0.059 0.000 2.714 -0.001 0.001 0.070 -0.000 -0.002 0.000 -0.000 -0.000 0.051 0.000 0.001 -2.230 0.004 -0.003 0.046 -0.001 2.249 0.000 -0.000 0.074 0.003 -0.000 0.251 0.002 -0.000 -0.017 -0.003 0.004 -2.760 -0.008 0.009 0.001 0.000 2.955 0.003 -0.008 -0.748 0.099 -0.001 0.381 -0.001 0.000 0.051 -0.003 -0.008 -2.217 -0.001 0.070 -0.000 0.003 2.245 -0.001 -0.005 0.001 -0.001 -0.000 0.251 0.000 0.000 0.054 0.009 -0.000 -2.120 -0.000 0.074 -0.008 -0.001 2.721 0.005 -0.000 0.049 -0.000 -0.000 -0.003 0.002 -0.005 0.861 0.007 -0.005 -0.002 0.003 -0.748 -0.005 0.005 2.318 -0.470 0.002 0.188 -0.001 -0.000 -0.001 0.001 -0.143 -0.002 0.000 0.000 -0.000 0.099 0.001 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.265 0.001 0.000 -0.050 -0.000 0.251 -0.001 -0.001 0.049 0.002 -0.000 0.280 0.000 -0.000 -0.014 0.000 -0.001 -0.328 -0.001 0.001 -0.000 0.002 0.381 -0.000 -0.000 0.188 -0.068 0.000 0.154 -0.000 0.000 -0.051 -0.000 0.000 -0.265 0.000 0.051 -0.000 -0.001 0.251 -0.000 -0.001 0.000 -0.000 -0.000 0.280 0.000 0.000 0.016 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 0.008 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 0.016 -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) -37.70676 E6 (eV) : -19.9369 E8 (eV) : -17.7698 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388428.32859387655.02490************ -497.77414 -133.52891 7.45343 Hartree398691.70188398080.00555************ -295.02382 -96.51714 70.03183 E(xc) -2991.66463 -2992.09074 -3011.21286 -0.73014 -0.16235 -0.23973 Local ************************805091.06493 768.45885 232.54763 -82.22467 n-local 306.98235 306.44710 242.07932 -2.78604 -0.13041 -0.97664 augment 3336.37482 3335.97754 3452.39142 1.02427 -0.21399 -0.09801 Kinetic 9852.99200 9854.63066 10196.30888 26.12692 -5.75048 3.11063 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67310 -39.61281 -26.67504 0.01803 0.01634 -0.01957 ------------------------------------------------------------------------------------- Total -59.14666 -61.48920 6.06453 -0.68607 -3.73929 -2.96272 in kB -30.64134 -31.85491 3.14177 -0.35542 -1.93717 -1.53486 external pressure = -19.78 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.861E+00 0.369E+00 0.287E+04 0.847E+00 -.329E+00 -.287E+04 0.176E-01 -.422E-01 -.997E+00 0.679E-03 0.311E-03 0.136E-01 -.197E+00 -.179E+01 0.287E+04 0.205E+00 0.179E+01 -.287E+04 -.412E-02 0.190E-02 -.101E+01 0.880E-03 0.391E-03 0.131E-01 -.304E+00 -.348E+00 0.287E+04 0.304E+00 0.361E+00 -.287E+04 -.697E-02 -.203E-01 -.106E+01 0.251E-02 0.104E-02 0.122E-01 0.283E+00 -.253E+01 0.287E+04 -.289E+00 0.251E+01 -.287E+04 0.232E-02 0.107E-01 -.105E+01 0.155E-02 0.194E-02 0.121E-01 -.112E-02 0.203E+01 0.287E+04 -.869E-02 -.201E+01 -.287E+04 0.163E-01 -.225E-01 -.105E+01 -.451E-03 -.134E-03 0.133E-01 -.335E+00 -.112E+00 0.286E+04 0.326E+00 0.860E-01 -.286E+04 0.501E-02 0.220E-01 -.110E+01 0.132E-02 0.117E-02 0.129E-01 -.114E+01 0.238E+01 0.287E+04 0.112E+01 -.236E+01 -.287E+04 0.155E-01 -.292E-01 -.108E+01 0.226E-02 0.268E-03 0.128E-01 0.386E+00 -.578E+00 0.287E+04 -.388E+00 0.553E+00 -.287E+04 0.360E-02 0.288E-01 -.106E+01 -.178E-03 -.299E-04 0.131E-01 0.547E-02 -.213E+01 0.287E+04 -.250E-01 0.212E+01 -.287E+04 0.241E-01 0.709E-02 -.104E+01 -.104E-02 0.712E-03 0.116E-01 0.282E+00 0.139E+00 0.287E+04 -.296E+00 -.975E-01 -.287E+04 0.185E-01 -.416E-01 -.101E+01 -.246E-02 -.217E-03 0.120E-01 -.467E+00 -.142E+01 0.287E+04 0.458E+00 0.141E+01 -.287E+04 0.132E-01 0.398E-02 -.996E+00 -.139E-02 -.737E-03 0.126E-01 0.680E+00 -.175E+00 0.288E+04 -.693E+00 0.220E+00 -.288E+04 0.134E-01 -.504E-01 -.106E+01 -.718E-03 0.380E-03 0.106E-01 -.513E+00 0.425E+00 0.287E+04 0.519E+00 -.466E+00 -.287E+04 -.468E-02 0.425E-01 -.106E+01 0.302E-04 -.748E-03 0.120E-01 0.142E-01 0.206E+01 0.288E+04 -.115E-01 -.205E+01 -.287E+04 -.629E-02 -.101E-01 -.102E+01 0.355E-03 -.113E-02 0.111E-01 0.306E+00 0.559E+00 0.286E+04 -.295E+00 -.573E+00 -.286E+04 -.756E-02 0.153E-01 -.990E+00 -.117E-02 -.180E-02 0.122E-01 0.115E+01 0.180E+01 0.287E+04 -.115E+01 -.179E+01 -.287E+04 0.174E-02 -.103E-01 -.101E+01 -.217E-02 -.141E-02 0.115E-01 0.277E+00 -.216E+01 0.106E+04 -.282E+00 0.217E+01 -.106E+04 0.104E-01 -.148E-01 -.365E+00 -.260E-02 -.617E-03 0.416E-01 -.239E+01 0.182E+00 0.107E+04 0.240E+01 -.141E+00 -.106E+04 -.125E-01 -.400E-01 -.420E+00 0.901E-03 0.230E-03 0.425E-01 -.272E+01 -.348E+01 0.107E+04 0.275E+01 0.349E+01 -.107E+04 -.299E-01 -.661E-02 -.389E+00 0.218E-02 0.633E-03 0.423E-01 0.314E+01 0.973E+00 0.107E+04 -.312E+01 -.941E+00 -.107E+04 0.241E-02 -.282E-01 -.334E+00 -.376E-02 -.116E-02 0.415E-01 0.218E+00 0.964E+00 0.105E+04 -.202E+00 -.968E+00 -.105E+04 -.166E-01 0.616E-02 -.376E+00 -.123E-02 -.170E-02 0.417E-01 0.333E+01 0.427E+01 0.105E+04 -.319E+01 -.422E+01 -.105E+04 -.123E+00 -.305E-01 -.523E+00 -.235E-02 -.226E-02 0.417E-01 -.299E+00 -.236E+01 0.106E+04 0.331E+00 0.238E+01 -.106E+04 -.348E-01 -.214E-01 -.354E+00 0.130E-02 0.881E-03 0.422E-01 -.205E+00 0.231E+01 0.106E+04 0.282E+00 -.228E+01 -.106E+04 -.734E-01 -.181E-01 -.478E+00 -.127E-03 0.717E-03 0.424E-01 -.346E+01 -.184E+00 0.108E+04 0.344E+01 0.204E+00 -.108E+04 0.110E-01 -.515E-02 -.368E+00 0.356E-02 0.271E-03 0.424E-01 -.462E+00 -.570E+01 0.108E+04 0.444E+00 0.566E+01 -.108E+04 0.225E-01 0.458E-01 -.343E+00 0.271E-02 0.191E-02 0.421E-01 0.283E+01 0.100E+01 0.108E+04 -.284E+01 -.101E+01 -.108E+04 0.120E-01 0.247E-01 -.284E+00 -.722E-03 -.111E-02 0.413E-01 0.263E+01 -.419E+01 0.107E+04 -.265E+01 0.417E+01 -.107E+04 0.349E-01 0.267E-01 -.341E+00 -.231E-02 0.733E-03 0.413E-01 -.321E+01 0.389E+01 0.106E+04 0.316E+01 -.390E+01 -.106E+04 0.546E-01 0.115E-01 -.407E+00 0.226E-02 0.101E-02 0.426E-01 0.206E+00 0.689E+00 0.105E+04 -.244E+00 -.709E+00 -.105E+04 0.478E-01 0.230E-01 -.417E+00 -.140E-02 -.141E-03 0.417E-01 0.677E+00 0.610E+01 0.106E+04 -.723E+00 -.612E+01 -.106E+04 0.426E-01 0.171E-01 -.390E+00 0.199E-03 -.193E-02 0.418E-01 -.240E+00 -.257E+01 0.105E+04 0.223E+00 0.251E+01 -.105E+04 0.190E-01 0.538E-01 -.461E+00 0.131E-02 0.251E-02 0.422E-01 0.120E+02 0.174E+02 -.761E+03 -.119E+02 -.174E+02 0.761E+03 -.162E+00 -.648E-01 0.183E-01 -.789E-03 -.212E-02 0.439E-01 0.138E+02 -.572E+01 -.737E+03 -.138E+02 0.571E+01 0.737E+03 0.496E-01 0.248E-01 0.366E+00 -.224E-02 -.603E-03 0.441E-01 0.841E+01 0.861E+01 -.780E+03 -.838E+01 -.860E+01 0.780E+03 0.189E-02 0.972E-02 0.320E+00 -.264E-02 -.143E-02 0.429E-01 0.209E+01 -.498E+01 -.772E+03 -.211E+01 0.496E+01 0.771E+03 0.232E-01 0.268E-01 0.401E+00 -.232E-02 -.101E-02 0.421E-01 0.206E+01 0.141E+02 -.783E+03 -.206E+01 -.141E+02 0.783E+03 0.113E-01 0.419E-01 0.349E+00 -.816E-03 -.116E-02 0.432E-01 -.413E+01 -.495E+01 -.787E+03 0.414E+01 0.496E+01 0.786E+03 -.215E-02 0.911E-02 0.400E+00 -.111E-02 -.320E-03 0.422E-01 0.230E+01 0.614E+01 -.788E+03 -.231E+01 -.617E+01 0.788E+03 0.893E-02 0.363E-01 0.383E+00 -.113E-02 -.139E-02 0.431E-01 0.678E+01 -.539E+01 -.776E+03 -.676E+01 0.545E+01 0.776E+03 -.169E-01 -.677E-01 0.426E+00 -.229E-02 0.350E-03 0.430E-01 -.150E+02 -.859E+01 -.745E+03 0.150E+02 0.858E+01 0.744E+03 -.549E-02 0.264E-01 0.304E+00 0.218E-02 0.208E-03 0.427E-01 -.846E+01 0.135E+02 -.740E+03 0.851E+01 -.135E+02 0.739E+03 -.782E-01 0.672E-01 0.358E+00 0.243E-02 -.274E-03 0.439E-01 -.169E+01 -.940E+01 -.713E+03 0.173E+01 0.942E+01 0.712E+03 -.270E-01 -.341E-01 0.317E+00 0.238E-02 0.538E-03 0.446E-01 -.932E+01 0.504E+01 -.768E+03 0.935E+01 -.517E+01 0.767E+03 -.442E-01 0.159E+00 0.450E+00 0.101E-02 0.662E-03 0.426E-01 -.665E+01 -.144E+02 -.753E+03 0.661E+01 0.145E+02 0.752E+03 0.430E-01 -.146E+00 0.528E+00 0.228E-02 0.142E-02 0.436E-01 -.152E+01 -.572E+00 -.791E+03 0.152E+01 0.583E+00 0.791E+03 0.436E-02 -.117E-01 0.322E+00 0.119E-02 0.157E-02 0.430E-01 0.395E+01 -.166E+02 -.761E+03 -.397E+01 0.166E+02 0.761E+03 0.183E-01 -.477E-01 0.397E+00 0.111E-02 0.194E-02 0.442E-01 -.290E+01 0.679E+01 -.785E+03 0.291E+01 -.680E+01 0.785E+03 -.723E-02 0.114E-01 0.351E+00 0.745E-03 0.165E-02 0.434E-01 0.114E+02 0.537E+02 -.240E+04 -.120E+02 -.545E+02 0.239E+04 0.635E+00 0.850E+00 0.260E+01 0.934E-03 -.532E-03 0.154E-01 0.227E+02 0.592E+02 -.261E+04 -.228E+02 -.596E+02 0.261E+04 0.823E-01 0.337E+00 0.918E+00 -.992E-03 -.145E-02 0.137E-01 0.647E+02 0.506E+02 -.252E+04 -.653E+02 -.512E+02 0.251E+04 0.677E+00 0.654E+00 0.227E+01 -.142E-02 -.133E-02 0.145E-01 -.152E+02 0.636E+02 -.258E+04 0.152E+02 -.637E+02 0.258E+04 -.294E-01 0.215E+00 0.757E+00 0.343E-03 0.912E-04 0.139E-01 0.204E+02 -.775E+02 -.246E+04 -.202E+02 0.783E+02 0.246E+04 -.123E+00 -.762E+00 0.151E+01 0.552E-03 0.535E-03 0.162E-01 0.901E+01 -.221E+02 -.263E+04 -.908E+01 0.222E+02 0.263E+04 0.798E-01 -.355E-01 0.821E+00 0.573E-04 0.983E-03 0.143E-01 0.471E+02 -.311E+02 -.258E+04 -.474E+02 0.314E+02 0.257E+04 0.304E+00 -.220E+00 0.108E+01 -.134E-02 -.375E-03 0.145E-01 0.636E+01 0.803E+01 -.264E+04 -.637E+01 -.804E+01 0.264E+04 0.155E-01 0.229E-01 0.920E+00 -.130E-02 0.271E-03 0.135E-01 0.141E+02 0.207E+02 -.264E+04 -.141E+02 -.209E+02 0.264E+04 0.405E-01 0.120E+00 0.909E+00 -.330E-03 -.630E-03 0.130E-01 0.391E+01 0.109E+02 -.262E+04 -.394E+01 -.109E+02 0.262E+04 0.372E-01 0.312E-01 0.940E+00 -.771E-03 -.983E-03 0.127E-01 -.221E+02 0.195E+02 -.264E+04 0.221E+02 -.196E+02 0.264E+04 -.381E-02 0.100E+00 0.858E+00 0.977E-03 0.967E-03 0.129E-01 -.714E+02 0.201E+02 -.251E+04 0.720E+02 -.203E+02 0.251E+04 -.623E+00 0.173E+00 0.808E+00 0.125E-02 -.869E-04 0.138E-01 -.100E+02 -.165E+02 -.264E+04 0.101E+02 0.166E+02 0.264E+04 -.729E-01 -.933E-01 0.868E+00 -.423E-03 0.394E-03 0.131E-01 -.405E+02 -.777E+02 -.247E+04 0.409E+02 0.783E+02 0.247E+04 -.424E+00 -.554E+00 0.352E+00 0.147E-02 0.101E-02 0.151E-01 -.516E+01 -.442E+02 -.262E+04 0.518E+01 0.443E+02 0.262E+04 -.177E-01 -.120E+00 0.838E+00 0.165E-02 0.118E-02 0.138E-01 -.305E+02 -.283E+02 -.262E+04 0.306E+02 0.283E+02 0.262E+04 -.322E-01 -.400E-01 0.879E+00 -.681E-03 -.548E-04 0.128E-01 -.494E+02 0.649E+02 -.285E+03 0.506E+02 -.658E+02 0.284E+03 -.301E+01 0.425E+01 -.502E+00 -.340E-04 0.125E-03 -.114E-02 -.535E+02 -.805E+02 -.272E+03 0.608E+02 0.913E+02 0.267E+03 -.488E+01 -.788E+01 0.408E+01 -.178E-04 -.732E-04 -.938E-03 -.458E+02 0.274E+02 -.303E+03 0.554E+02 -.306E+02 0.304E+03 -.836E+01 0.312E+01 -.805E+00 -.982E-04 0.454E-04 -.109E-02 0.186E+02 -.973E+02 -.311E+03 -.187E+02 0.107E+03 0.311E+03 0.238E+00 -.882E+01 -.368E+00 -.121E-04 -.100E-03 -.103E-02 -.874E+01 -.229E+02 -.174E+04 -.268E+02 0.139E+02 0.176E+04 0.345E+02 0.287E+01 -.159E+02 0.193E-03 0.468E-04 -.692E-02 0.173E+03 0.934E+01 -.183E+04 -.211E+03 -.367E+02 0.182E+04 0.367E+02 0.264E+02 0.284E+01 -.153E-03 -.210E-04 -.672E-02 -.313E+03 0.108E+03 -.155E+04 0.362E+03 -.118E+03 0.153E+04 -.459E+02 0.107E+02 0.194E+02 0.311E-03 0.139E-03 -.648E-02 0.192E+03 -.204E+03 -.158E+04 -.233E+03 0.246E+03 0.158E+04 0.386E+02 -.379E+02 0.631E+00 -.657E-04 0.381E-03 -.627E-02 0.288E+02 0.187E+03 -.166E+04 -.333E+02 -.196E+03 0.167E+04 0.378E+01 0.378E+01 -.412E+01 0.175E-03 0.733E-04 -.615E-02 ----------------------------------------------------------------------------------------------- -.521E+02 0.282E+01 -.715E+01 0.341E-12 -.227E-12 -.327E-10 0.521E+02 -.282E+01 0.541E+01 0.197E-03 0.621E-03 0.175E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00427 6.36747 0.01853 0.003931 -0.002148 -0.010715 9.62024 8.76715 0.01266 0.004388 -0.004323 -0.000550 8.23503 6.36772 0.01670 -0.004152 -0.005697 -0.034346 6.84645 8.76861 0.01963 -0.002341 -0.004093 -0.019793 12.38990 3.96533 0.02081 0.006058 -0.004824 -0.016222 11.00693 1.56325 0.02834 -0.003236 -0.002729 -0.010366 9.62068 3.96495 0.02008 -0.000925 -0.005472 -0.024576 2.69285 1.56669 0.02411 0.000990 0.003732 0.001092 15.16087 8.76711 0.02286 0.003490 -0.001614 -0.010877 13.77319 6.36762 0.01438 0.001811 -0.000427 -0.010344 12.38947 8.76567 0.01898 0.002248 -0.005140 0.000418 5.45967 6.36758 0.01099 0.000309 -0.005196 -0.019224 8.23273 1.56137 0.02428 0.001106 0.000219 -0.008167 6.84859 3.96336 0.01578 -0.003242 -0.002386 -0.014894 5.46160 1.56412 0.02840 0.001733 -0.000810 -0.000576 4.07509 3.96361 0.02111 0.002118 -0.001461 -0.016452 12.39082 7.16294 2.31687 0.002642 -0.001740 0.005285 11.00938 4.76027 2.31374 -0.001050 0.001624 -0.017367 9.62293 7.16591 2.31102 -0.002889 0.004300 -0.012637 13.77750 4.76220 2.30993 0.014882 0.002810 0.010114 11.00760 9.56209 2.32087 -0.001681 0.001030 0.007733 4.08646 2.36654 2.33229 0.009617 0.015640 0.003304 8.23951 9.57056 2.31035 -0.001400 -0.004050 0.008795 12.40149 2.36239 2.32301 0.003405 0.010701 -0.000774 8.23693 4.76000 2.30433 0.000754 0.014678 -0.027794 6.84672 7.16463 2.30085 0.007385 0.007624 -0.008597 5.46369 4.75999 2.30391 -0.002097 0.011546 0.012095 15.16107 7.16192 2.30791 0.006266 0.000966 0.000415 9.62224 2.35826 2.31618 0.003808 0.004771 -0.010132 13.77508 9.56300 2.32319 0.008474 0.002701 -0.007234 6.84867 2.36230 2.32228 -0.003195 0.000248 -0.009962 16.55029 9.56369 2.32420 0.004112 -0.001058 -0.007313 5.47109 3.16347 4.59121 -0.013398 0.002229 -0.050632 4.07248 5.55872 4.55211 0.022607 0.007818 -0.000762 2.69595 3.15899 4.58629 0.031910 0.016020 0.010122 12.39003 5.55452 4.57158 0.001371 0.010380 -0.022031 6.84638 0.75860 4.58739 0.006554 0.011949 -0.021392 11.00602 7.96136 4.58124 0.007329 0.016545 -0.027720 4.07900 0.76459 4.58584 0.003828 0.006204 -0.014150 13.77877 7.96745 4.57298 0.003285 -0.004990 -0.012148 9.63061 5.55900 4.55744 0.003252 0.008304 -0.047758 8.24614 3.15276 4.55953 -0.022221 0.030757 -0.007039 6.85571 5.56710 4.53810 0.009157 -0.016186 0.004882 11.01929 3.14516 4.56961 -0.005663 0.026330 -0.034935 8.23384 7.98492 4.55058 0.008199 -0.005880 -0.024785 1.30924 0.76483 4.58661 0.006641 0.000405 -0.027067 5.46358 7.97065 4.56589 0.000172 -0.001183 -0.030007 9.62387 0.75891 4.58596 -0.000701 0.007695 -0.031494 6.84483 3.95326 6.82210 0.032720 0.081231 0.081703 5.45632 1.54662 6.89245 0.017621 0.023787 0.000922 4.05077 3.96586 6.86912 0.067775 0.039114 0.048343 8.23643 1.55024 6.87667 0.012431 0.051465 0.026325 5.46502 6.38127 6.80997 0.037394 0.007444 -0.039967 15.16040 8.76324 6.88712 0.015504 0.003642 -0.014790 13.76387 6.37062 6.84536 0.013272 0.009170 0.019299 12.39108 8.76077 6.88811 0.003561 0.012953 -0.010979 2.68715 1.55557 6.89383 0.010419 0.007831 -0.012466 12.38889 3.95741 6.88235 0.009309 0.015702 -0.023070 11.00744 1.55402 6.89255 0.002669 0.013779 -0.026314 9.65286 3.95605 6.83263 -0.061911 0.005331 0.007603 9.62479 8.77032 6.88304 -0.001134 -0.000946 -0.026194 8.26412 6.40034 6.80089 -0.027175 0.016856 -0.112035 6.85273 8.77012 6.88049 0.001126 -0.010465 -0.030252 11.01183 6.36392 6.88155 -0.001782 0.008002 -0.041255 8.26427 3.77587 9.29998 -1.838565 3.326953 -0.730685 8.05451 5.35120 8.83762 2.331787 2.917373 -1.653962 5.55075 4.79409 9.46441 1.219672 -0.075662 0.079202 4.65655 6.05547 9.41581 0.116004 0.933741 0.061035 7.59649 4.65309 9.21338 -1.024415 -6.129716 1.156612 4.65001 5.09976 9.37622 -1.417685 -0.918384 -0.045821 8.72567 3.75338 11.11792 3.359886 0.184935 -1.206075 6.57444 4.98058 11.65005 -2.360885 4.242373 -0.712617 7.48784 3.95595 11.73319 -0.643237 -4.912325 3.792015 ----------------------------------------------------------------------------------- total drift: -0.000012 0.000150 0.001659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.6895075212 eV energy without entropy= -453.6887934470 energy(sigma->0) = -453.68926950 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.189 7.832 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.274 7.198 7.839 42 0.367 0.275 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.367 0.275 7.199 7.840 45 0.366 0.274 7.201 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.362 0.220 7.208 7.790 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.207 7.781 52 0.375 0.215 7.206 7.796 53 0.373 0.217 7.216 7.806 54 0.375 0.215 7.204 7.793 55 0.377 0.217 7.207 7.800 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.216 7.203 7.794 59 0.375 0.215 7.202 7.793 60 0.378 0.218 7.214 7.809 61 0.377 0.217 7.200 7.794 62 0.383 0.223 7.221 7.827 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 0.999 0.473 0.256 1.728 66 1.259 0.783 0.416 2.458 67 1.199 0.687 0.373 2.260 68 1.202 0.663 0.369 2.235 69 0.148 0.641 0.000 0.789 70 0.147 0.644 0.000 0.791 71 0.155 0.633 0.000 0.788 72 0.155 0.633 0.000 0.788 73 0.516 0.716 0.150 1.382 -------------------------------------------------- tot 29.48 21.50 462.43 513.41 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): 6464.918 User time (sec): 4936.124 System time (sec): 1528.794 Elapsed time (sec): 6478.007 Maximum memory used (kb): 217792. Average memory used (kb): N/A Minor page faults: 513671 Major page faults: 6 Voluntary context switches: 3782