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 2024.09.21 20:56:49 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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.910 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 10 2.77 16 2.78 20 2.79 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80 29 2.80 8 0.161 0.163 0.001- 2 2.77 6 2.77 4 2.77 16 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.81 9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.79 17 2.80 28 2.80 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.80 28 2.80 26 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 12 2.77 15 2.77 16 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.80 22 2.80 17 0.744 0.746 0.080- 38 2.77 36 2.77 40 2.77 21 2.77 19 2.77 30 2.77 20 2.77 18 2.78 28 2.78 1 2.80 10 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 38 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.81 20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 17 2.77 28 2.77 18 2.77 27 2.78 22 2.78 24 2.78 5 2.79 16 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.76 19 2.77 23 2.77 17 2.77 22 2.77 38 2.77 30 2.77 37 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.77 39 2.78 20 2.78 15 2.79 8 2.80 16 2.80 23 0.244 0.996 0.080- 39 2.76 45 2.77 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 46 2.77 26 2.77 4 2.79 2 2.80 8 2.81 24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.77 18 2.78 46 2.78 44 2.78 20 2.78 6 2.79 8 2.80 5 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 7 2.80 3 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.77 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77 20 2.78 14 2.79 12 2.80 16 2.80 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 18 2.77 31 2.77 25 2.78 48 2.78 32 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 48 2.77 21 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.80 31 0.494 0.245 0.080- 33 2.75 30 2.77 37 2.77 42 2.77 29 2.77 21 2.77 27 2.77 25 2.77 22 2.77 13 2.80 14 2.80 15 2.80 32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.77 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.77 43 2.77 27 2.77 34 2.78 42 2.78 49 2.79 35 2.79 50 2.82 34 0.077 0.578 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.82 35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 20 2.77 35 2.77 38 2.77 44 2.77 34 2.77 40 2.79 58 2.82 64 2.82 37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.76 48 2.77 42 2.77 31 2.77 21 2.77 38 2.78 39 2.78 50 2.80 56 2.81 52 2.81 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 23 2.76 21 2.76 45 2.77 33 2.77 35 2.77 38 2.77 46 2.78 22 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 48 2.76 37 2.76 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78 19 2.78 45 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.82 52 2.82 43 0.328 0.577 0.158- 25 2.76 27 2.76 26 2.76 47 2.76 33 2.77 41 2.78 34 2.78 42 2.78 45 2.79 62 2.79 53 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 36 2.77 46 2.77 24 2.78 18 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.829 0.158- 26 2.76 46 2.76 19 2.76 23 2.77 39 2.77 38 2.77 47 2.77 41 2.78 62 2.79 43 2.79 61 2.80 63 2.82 46 0.078 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 23 2.77 39 2.78 24 2.78 47 2.78 57 2.79 59 2.81 63 2.81 47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 53 2.78 26 2.78 48 2.78 28 2.78 32 2.79 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78 47 2.78 59 2.80 52 2.81 54 2.81 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.407 0.235- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81 49 2.81 52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.658 0.237- 47 2.78 49 2.78 62 2.79 55 2.80 51 2.80 54 2.80 43 2.80 63 2.80 34 2.82 54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.80 34 2.80 51 2.81 56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.81 40 2.81 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.83 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.911 0.161 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 44 2.81 46 2.81 60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82 41 2.83 61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.236- 66 2.32 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.79 53 2.79 43 2.79 49 2.80 63 0.161 0.911 0.238- 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81 36 2.82 65 0.588 0.350 0.328- 71 0.95 73 2.08 66 2.12 66 0.452 0.558 0.308- 69 0.98 65 2.12 62 2.32 67 0.242 0.507 0.331- 70 1.01 68 1.57 68 0.109 0.655 0.331- 70 0.98 67 1.57 69 0.430 0.587 0.340- 66 0.98 70 0.155 0.569 0.313- 68 0.98 67 1.01 71 0.601 0.343 0.361- 65 0.95 72 0.341 0.453 0.382- 73 0.462 0.478 0.381- 65 2.08 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660334420 0.662770400 0.000941660 0.410488300 0.912936290 0.000732650 0.410542670 0.662958270 0.001144280 0.160458900 0.912799280 0.001319680 0.910232890 0.412724480 0.000985810 0.910746470 0.162514950 0.001205280 0.660531670 0.412857750 0.001104470 0.160533460 0.162641070 0.000697860 0.910556570 0.912854100 0.001485390 0.910160810 0.663039620 0.000909280 0.660290440 0.912872740 0.001000090 0.160575710 0.662883140 0.001102900 0.660539160 0.162703210 0.001103090 0.410792760 0.412695510 0.001190750 0.410603270 0.162573160 0.001000810 0.160558600 0.412665140 0.000854240 0.743812110 0.745741070 0.079922000 0.743741390 0.495440640 0.080165510 0.493852460 0.745995360 0.079994780 0.993747060 0.495670850 0.079535080 0.494026950 0.995518610 0.080094050 0.244163570 0.245316150 0.079720230 0.244386240 0.995501620 0.079958850 0.994226050 0.244828450 0.079931210 0.494081860 0.495719090 0.080201050 0.243977040 0.745415100 0.080364060 0.244166310 0.495475340 0.079821490 0.994310820 0.745430560 0.080231960 0.744505380 0.245100750 0.080141610 0.743941870 0.995564930 0.080240470 0.494376970 0.245395330 0.080108910 0.994796910 0.994316140 0.080757830 0.328429910 0.327384730 0.157286990 0.077345600 0.577531460 0.156863090 0.076505510 0.327371120 0.156966710 0.827098400 0.577687810 0.157349680 0.577944290 0.078500340 0.157911060 0.577663230 0.828195450 0.157765390 0.327428210 0.078376010 0.157718850 0.827203830 0.829002210 0.157703770 0.578101990 0.577713480 0.157823970 0.579199550 0.327751420 0.157855280 0.327836470 0.577443770 0.157531880 0.827398620 0.327560500 0.158059070 0.327291260 0.828995820 0.157632750 0.077558410 0.077501980 0.157940620 0.078588380 0.826412330 0.158996460 0.828136050 0.077844160 0.158151250 0.413848370 0.407699040 0.236286020 0.411759080 0.159502390 0.237059550 0.160500550 0.406827730 0.234513300 0.661866560 0.160222060 0.237586200 0.162279760 0.658152980 0.236895430 0.910258760 0.911119100 0.237568390 0.908504770 0.661268380 0.235403330 0.660536430 0.911194640 0.237122610 0.160951640 0.159363400 0.236931510 0.910046480 0.410433760 0.236964050 0.910991140 0.160549500 0.237427490 0.661591680 0.410252370 0.238172020 0.411317310 0.910736410 0.237070080 0.411957070 0.661445480 0.235915460 0.161302760 0.911284920 0.237511690 0.660653250 0.660828730 0.237156260 0.587782660 0.349708750 0.328292100 0.452459440 0.558121710 0.307793600 0.241577400 0.506602660 0.330812060 0.108969000 0.655446510 0.330859290 0.429909230 0.586977890 0.339975750 0.154594210 0.569016750 0.312815670 0.601240550 0.342710480 0.360787160 0.341019730 0.452985370 0.382005810 0.462457550 0.477676750 0.381332430 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66033442 0.66277040 0.00094166 0.41048830 0.91293629 0.00073265 0.41054267 0.66295827 0.00114428 0.16045890 0.91279928 0.00131968 0.91023289 0.41272448 0.00098581 0.91074647 0.16251495 0.00120528 0.66053167 0.41285775 0.00110447 0.16053346 0.16264107 0.00069786 0.91055657 0.91285410 0.00148539 0.91016081 0.66303962 0.00090928 0.66029044 0.91287274 0.00100009 0.16057571 0.66288314 0.00110290 0.66053916 0.16270321 0.00110309 0.41079276 0.41269551 0.00119075 0.41060327 0.16257316 0.00100081 0.16055860 0.41266514 0.00085424 0.74381211 0.74574107 0.07992200 0.74374139 0.49544064 0.08016551 0.49385246 0.74599536 0.07999478 0.99374706 0.49567085 0.07953508 0.49402695 0.99551861 0.08009405 0.24416357 0.24531615 0.07972023 0.24438624 0.99550162 0.07995885 0.99422605 0.24482845 0.07993121 0.49408186 0.49571909 0.08020105 0.24397704 0.74541510 0.08036406 0.24416631 0.49547534 0.07982149 0.99431082 0.74543056 0.08023196 0.74450538 0.24510075 0.08014161 0.74394187 0.99556493 0.08024047 0.49437697 0.24539533 0.08010891 0.99479691 0.99431614 0.08075783 0.32842991 0.32738473 0.15728699 0.07734560 0.57753146 0.15686309 0.07650551 0.32737112 0.15696671 0.82709840 0.57768781 0.15734968 0.57794429 0.07850034 0.15791106 0.57766323 0.82819545 0.15776539 0.32742821 0.07837601 0.15771885 0.82720383 0.82900221 0.15770377 0.57810199 0.57771348 0.15782397 0.57919955 0.32775142 0.15785528 0.32783647 0.57744377 0.15753188 0.82739862 0.32756050 0.15805907 0.32729126 0.82899582 0.15763275 0.07755841 0.07750198 0.15794062 0.07858838 0.82641233 0.15899646 0.82813605 0.07784416 0.15815125 0.41384837 0.40769904 0.23628602 0.41175908 0.15950239 0.23705955 0.16050055 0.40682773 0.23451330 0.66186656 0.16022206 0.23758620 0.16227976 0.65815298 0.23689543 0.91025876 0.91111910 0.23756839 0.90850477 0.66126838 0.23540333 0.66053643 0.91119464 0.23712261 0.16095164 0.15936340 0.23693151 0.91004648 0.41043376 0.23696405 0.91099114 0.16054950 0.23742749 0.66159168 0.41025237 0.23817202 0.41131731 0.91073641 0.23707008 0.41195707 0.66144548 0.23591546 0.16130276 0.91128492 0.23751169 0.66065325 0.66082873 0.23715626 0.58778266 0.34970875 0.32829210 0.45245944 0.55812171 0.30779360 0.24157740 0.50660266 0.33081206 0.10896900 0.65544651 0.33085929 0.42990923 0.58697789 0.33997575 0.15459421 0.56901675 0.31281567 0.60124055 0.34271048 0.36078716 0.34101973 0.45298537 0.38200581 0.46245755 0.47767675 0.38133243 position of ions in cartesian coordinates (Angst): 10.99509471 6.36361398 0.02735749 9.61185792 8.76559083 0.02128525 8.22672033 6.36541782 0.03324409 6.83904778 8.76427532 0.03833989 12.37957695 3.96278903 0.02864016 10.99824721 1.56039317 0.03501629 9.61190359 3.96406863 0.03208752 2.68141068 1.56160412 0.02027452 15.15560857 8.76480168 0.04315416 13.76638701 6.36619891 0.02641678 12.38103666 8.76498065 0.02905503 5.45494548 6.36469646 0.03204191 8.22526771 1.56220076 0.03204743 6.84217422 3.96251087 0.03459416 5.45353288 1.56095208 0.02907595 4.06768507 3.96221928 0.02481773 12.38054708 7.16025987 2.32192692 10.99223536 4.75699123 2.32900147 9.61067940 7.16270145 2.32404135 13.76529907 4.75920160 2.31068596 10.99583335 9.55850796 2.32692538 4.06691433 2.35541189 2.31606501 8.22799789 9.55834483 2.32299750 12.38007754 2.35072922 2.32219449 8.22582901 4.75966478 2.33003399 6.83711928 7.15713006 2.33476983 5.45368940 4.75732441 2.31900686 15.15607962 7.15727850 2.33093200 9.61295924 2.35334372 2.32830712 13.76687153 9.55895270 2.33117924 6.84144388 2.35617214 2.32735710 16.54115335 9.54696240 2.34620979 5.45610969 3.14339633 4.56956652 4.05903899 5.54518921 4.55725120 2.66297393 3.14326566 4.56026162 12.37233908 5.54669041 4.57138782 6.84277244 0.75372386 4.58769726 10.99555292 7.95194859 4.58346520 4.06463682 0.75253010 4.58211310 13.76665651 7.95969472 4.58167499 9.61188340 5.54693689 4.58516709 8.23840002 3.14691712 4.58607672 6.83571980 5.54434726 4.57668117 10.98909962 3.14508400 4.59199731 8.22414105 7.95963337 4.57961168 1.28951051 0.74413807 4.58855605 5.45247597 7.93482789 4.61923075 9.61298565 0.74742352 4.59467536 6.84835378 3.91453709 6.86467893 5.44932458 1.53146797 6.88715185 4.03468209 3.90617117 6.81317714 8.22623033 1.53837791 6.90245230 5.44761670 6.31927966 6.88238376 15.14268890 8.74814301 6.90193488 13.73820788 6.34919228 6.83903466 12.37446147 8.74886831 6.88898389 2.66787740 1.53013345 6.88343197 12.36481176 3.94079460 6.88437734 10.99006447 1.54152183 6.89784139 9.60921302 3.93905298 6.91947178 9.60885415 8.74446860 6.88745777 8.23401556 6.35089271 6.85391327 6.84000879 8.74973514 6.90028760 10.98786600 6.34497097 6.88996150 8.45527943 3.35774122 9.53767753 8.11029119 5.35882580 8.94214665 5.48667015 4.86416377 9.61088844 4.84156253 6.29329339 9.61226059 8.02024206 5.63588945 9.87711575 4.86828565 5.46343492 9.08804990 8.56569114 3.29054708 10.48173742 6.29195248 4.34935542 11.09819039 7.77519670 4.58643060 11.07862708 -------------------------------------------------------------------------------------------------------- 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 4604 (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 : 9008 total energy-change (2. order) : 0.4227785E+04 (-0.2539330E+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 -0.000341 electrons x Angstroem Tr[quadrupol] -14316.168339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007302 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65964017 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -405211.66663547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15225177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00369407 eigenvalues EBANDS = 2471.26779623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.78450354 eV energy without entropy = 4227.78080947 energy(sigma->0) = 4227.78327218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4332691E+04 (-0.3930176E+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 -0.000341 electrons x Angstroem Tr[quadrupol] -14316.168339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007302 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65964017 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -405211.66663547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15225177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00144168 eigenvalues EBANDS = -1861.41817426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.90660270 eV energy without entropy = -104.90516102 energy(sigma->0) = -104.90612214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3215619E+03 (-0.3010407E+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 -0.000341 electrons x Angstroem Tr[quadrupol] -14316.168339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007302 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65964017 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -405211.66663547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15225177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00559748 eigenvalues EBANDS = -2182.98710328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.46849256 eV energy without entropy = -426.47409004 energy(sigma->0) = -426.47035839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.8451148E+01 (-0.8344686E+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 -0.000341 electrons x Angstroem Tr[quadrupol] -14316.168339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007302 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65964017 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -405211.66663547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15225177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00944003 eigenvalues EBANDS = -2191.44209402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91964076 eV energy without entropy = -434.92908078 energy(sigma->0) = -434.92278743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.2852526E+00 (-0.2843550E+00) number of electron 674.0000010 magnetization 69.7834998 augmentation part 188.7340243 magnetization 54.6587204 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14316.168339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99186E+01 rms(broyden)= 0.99182E+01 rms(prec ) = 0.99860E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65964017 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -405211.66663547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15225177 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00951075 eigenvalues EBANDS = -2191.72741730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.20489331 eV energy without entropy = -435.21440406 energy(sigma->0) = -435.20806356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.5739768E+02 (-0.1147256E+02) number of electron 674.0000011 magnetization 66.4979942 augmentation part 198.5284576 magnetization 48.0449758 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.115183 electrons x Angstroem Tr[quadrupol] -14307.001716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction 0.626650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67720E+01 rms(broyden)= 0.67719E+01 rms(prec ) = 0.69754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 1.0558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27859953 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404483.05759957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.69767927 PAW double counting = 52057.82651199 -50348.95341364 entropy T*S EENTRO = 0.00081935 eigenvalues EBANDS = -2782.11564017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.80721017 eV energy without entropy = -377.80802952 energy(sigma->0) = -377.80748329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10035 total energy-change (2. order) :-0.1353926E+03 (-0.1731206E+02) number of electron 674.0000010 magnetization 63.5631343 augmentation part 194.1526357 magnetization 52.6113122 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.812914 electrons x Angstroem Tr[quadrupol] -14328.064450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.096153 eV added-field ion interaction -42.317519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92464E+01 rms(broyden)= 0.92462E+01 rms(prec ) = 0.10559E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8577 1.3750 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.23866592 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -405273.76198120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50648142 PAW double counting = 57122.25406795 -55458.95102595 entropy T*S EENTRO = 0.01670132 eigenvalues EBANDS = -2024.01854143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -513.19979891 eV energy without entropy = -513.21650023 energy(sigma->0) = -513.20536602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10089 total energy-change (2. order) : 0.8447323E+02 (-0.7282953E+01) number of electron 674.0000011 magnetization 62.0855111 augmentation part 199.8497259 magnetization 49.4944908 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.638515 electrons x Angstroem Tr[quadrupol] -14319.431037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078543 eV added-field ion interaction 13.802998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58364E+01 rms(broyden)= 0.58362E+01 rms(prec ) = 0.73639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 1.6888 0.5246 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37679269 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404755.06038656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.65352805 PAW double counting = 60148.89928617 -58518.99578073 entropy T*S EENTRO = -0.00314362 eigenvalues EBANDS = -2485.11270144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.72657237 eV energy without entropy = -428.72342875 energy(sigma->0) = -428.72552450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.4088654E+02 (-0.4454693E+01) number of electron 674.0000010 magnetization 59.7042504 augmentation part 199.3743827 magnetization 46.9632750 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.436849 electrons x Angstroem Tr[quadrupol] -14311.283887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173726 eV added-field ion interaction -20.528234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75464E+01 rms(broyden)= 0.75462E+01 rms(prec ) = 0.10523E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 2.1558 0.7304 0.3038 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.95037772 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404547.29596357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.48174363 PAW double counting = 61007.53241020 -59385.58089107 entropy T*S EENTRO = 0.00626277 eigenvalues EBANDS = -2691.22288411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -469.61311137 eV energy without entropy = -469.61937414 energy(sigma->0) = -469.61519896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10519 total energy-change (2. order) : 0.7296305E+02 (-0.4651306E+01) number of electron 674.0000011 magnetization 57.8695712 augmentation part 201.5713028 magnetization 38.9596535 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.234323 electrons x Angstroem Tr[quadrupol] -14319.284772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044572 eV added-field ion interaction 10.398044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45193E+01 rms(broyden)= 0.45189E+01 rms(prec ) = 0.52321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.3094 0.7432 0.3308 0.2651 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.00580980 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404716.58025408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.42919045 PAW double counting = 62120.01790229 -60508.09651858 entropy T*S EENTRO = 0.00362706 eigenvalues EBANDS = -2472.94565628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.65006628 eV energy without entropy = -396.65369333 energy(sigma->0) = -396.65127529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9611 total energy-change (2. order) : 0.2122777E+02 (-0.8055761E+00) number of electron 674.0000011 magnetization 56.9042161 augmentation part 201.5012552 magnetization 41.2686326 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.292560 electrons x Angstroem Tr[quadrupol] -14319.548760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002504 eV added-field ion interaction 2.464556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23480E+01 rms(broyden)= 0.23479E+01 rms(prec ) = 0.25545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 1.9871 0.7899 0.7899 0.2992 0.2992 0.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11438928 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404761.31130705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.04268689 PAW double counting = 62667.19501625 -61058.68777513 entropy T*S EENTRO = 0.00909819 eigenvalues EBANDS = -2395.30024187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.42230038 eV energy without entropy = -375.43139857 energy(sigma->0) = -375.42533311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) : 0.2162857E+00 (-0.6495465E+00) number of electron 674.0000011 magnetization 55.8673866 augmentation part 201.1668888 magnetization 39.8163387 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.170644 electrons x Angstroem Tr[quadrupol] -14317.743809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000852 eV added-field ion interaction 1.946660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16820E+01 rms(broyden)= 0.16819E+01 rms(prec ) = 0.19047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6861 1.9510 0.8170 0.8170 0.5496 0.2804 0.2804 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59814626 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404735.28608787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.86250236 PAW double counting = 61854.03314806 -60234.61079898 entropy T*S EENTRO = 0.00083089 eigenvalues EBANDS = -2431.31958846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20601467 eV energy without entropy = -375.20684557 energy(sigma->0) = -375.20629164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10060 total energy-change (2. order) :-0.1991997E+01 (-0.2108488E+00) number of electron 674.0000011 magnetization 54.1492172 augmentation part 200.9631041 magnetization 38.2480740 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.021175 electrons x Angstroem Tr[quadrupol] -14318.191387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.241556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12922E+01 rms(broyden)= 0.12921E+01 rms(prec ) = 0.13597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6817 2.0005 0.9149 0.9149 0.7076 0.2928 0.2928 0.1071 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89388083 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404756.31013377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.29375395 PAW double counting = 61871.47487433 -60251.44809131 entropy T*S EENTRO = -0.00650784 eigenvalues EBANDS = -2408.61162052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.19801127 eV energy without entropy = -377.19150343 energy(sigma->0) = -377.19584199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.3450731E+01 (-0.1115406E+00) number of electron 674.0000011 magnetization 51.8254716 augmentation part 200.7888148 magnetization 35.2721635 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.154675 electrons x Angstroem Tr[quadrupol] -14319.098293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000700 eV added-field ion interaction -1.764491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11701E+01 rms(broyden)= 0.11700E+01 rms(prec ) = 0.13274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 2.0020 1.0310 1.0310 0.6522 0.3763 0.2855 0.2855 0.1071 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88714690 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404797.30462014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.67693238 PAW double counting = 62020.54748784 -60401.24795784 entropy T*S EENTRO = -0.00640732 eigenvalues EBANDS = -2365.71715665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.64874177 eV energy without entropy = -380.64233445 energy(sigma->0) = -380.64660600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10917 total energy-change (2. order) :-0.5502432E+01 (-0.1733571E+00) number of electron 674.0000011 magnetization 49.2372042 augmentation part 200.5187869 magnetization 33.0498920 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.180428 electrons x Angstroem Tr[quadrupol] -14320.032697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000952 eV added-field ion interaction -3.134932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10998E+01 rms(broyden)= 0.10998E+01 rms(prec ) = 0.13123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 1.9486 1.2620 1.2620 0.6343 0.5779 0.5779 0.2860 0.2860 0.1071 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51645351 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404840.86773944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98094429 PAW double counting = 61977.65995744 -60356.65515150 entropy T*S EENTRO = 0.00317080 eigenvalues EBANDS = -2325.30464154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.15117337 eV energy without entropy = -386.15434417 energy(sigma->0) = -386.15223030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.5020861E+01 (-0.2147154E+00) number of electron 674.0000011 magnetization 46.6075613 augmentation part 200.2021214 magnetization 31.5010046 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.077694 electrons x Angstroem Tr[quadrupol] -14320.899684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -1.118118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82650E+00 rms(broyden)= 0.82647E+00 rms(prec ) = 0.87658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 1.8428 1.4832 1.4832 0.9521 0.5806 0.5806 0.1071 0.2879 0.2879 0.2656 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53404350 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404872.27591704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.88939922 PAW double counting = 61840.19048324 -60216.84295499 entropy T*S EENTRO = 0.00429633 eigenvalues EBANDS = -2300.18721765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.17203432 eV energy without entropy = -391.17633065 energy(sigma->0) = -391.17346643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10666 total energy-change (2. order) :-0.4089289E+01 (-0.8497298E-01) number of electron 674.0000011 magnetization 45.3473130 augmentation part 200.0977185 magnetization 30.7678684 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.001132 electrons x Angstroem Tr[quadrupol] -14321.689191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.002782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67378E+00 rms(broyden)= 0.67375E+00 rms(prec ) = 0.69488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7130 1.8431 1.4822 1.4822 1.0036 0.5427 0.5427 0.5177 0.1071 0.2863 0.2863 0.2560 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64955589 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404893.94737230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.97383832 PAW double counting = 61783.48064380 -60159.27346662 entropy T*S EENTRO = -0.00118916 eigenvalues EBANDS = -2281.65916586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.26132286 eV energy without entropy = -395.26013370 energy(sigma->0) = -395.26092647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) :-0.1191477E+01 (-0.2303498E-01) number of electron 674.0000011 magnetization 41.7255456 augmentation part 200.0792980 magnetization 27.4797484 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.009066 electrons x Angstroem Tr[quadrupol] -14321.911790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.031825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61731E+00 rms(broyden)= 0.61730E+00 rms(prec ) = 0.63410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7563 2.1201 2.1201 0.8108 0.8108 0.8778 0.8778 0.7627 0.1071 0.2870 0.2870 0.3151 0.2485 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68416053 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404898.16362675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.16863101 PAW double counting = 61780.23759883 -60156.11631059 entropy T*S EENTRO = -0.00475520 eigenvalues EBANDS = -2277.77433095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.45280006 eV energy without entropy = -396.44804486 energy(sigma->0) = -396.45121499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11838 total energy-change (2. order) :-0.3407618E+01 (-0.9789005E-01) number of electron 674.0000011 magnetization 39.0254087 augmentation part 200.1177449 magnetization 26.0644752 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.081668 electrons x Angstroem Tr[quadrupol] -14322.053925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -2.393660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61606E+00 rms(broyden)= 0.61605E+00 rms(prec ) = 0.64443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7597 2.4210 2.1862 0.9959 0.9959 0.7876 0.7876 0.7056 0.1071 0.3693 0.2871 0.2871 0.2717 0.2054 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25848282 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404900.23406142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.90654935 PAW double counting = 61744.27473689 -60120.24020685 entropy T*S EENTRO = -0.01446420 eigenvalues EBANDS = -2274.32728725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.86041759 eV energy without entropy = -399.84595339 energy(sigma->0) = -399.85559619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.2029348E+01 (-0.5851948E-01) number of electron 674.0000011 magnetization 36.4612050 augmentation part 200.1489494 magnetization 24.5807742 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.120828 electrons x Angstroem Tr[quadrupol] -14322.124437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -5.343961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54321E+00 rms(broyden)= 0.54320E+00 rms(prec ) = 0.57204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7432 2.4840 2.2296 1.0401 1.0401 0.8403 0.8403 0.5608 0.1071 0.3751 0.3751 0.2870 0.2870 0.2574 0.2071 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30794961 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404898.31147174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.55413779 PAW double counting = 61706.90205534 -60082.75487955 entropy T*S EENTRO = -0.02043010 eigenvalues EBANDS = -2274.08295982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.88976541 eV energy without entropy = -401.86933532 energy(sigma->0) = -401.88295538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11655 total energy-change (2. order) :-0.2307914E+01 (-0.5044580E-01) number of electron 674.0000011 magnetization 31.3926219 augmentation part 200.1402949 magnetization 20.6594738 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.115779 electrons x Angstroem Tr[quadrupol] -14322.206535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction -5.466102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49658E+00 rms(broyden)= 0.49658E+00 rms(prec ) = 0.50629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8132 2.9222 2.0644 1.3457 1.3457 0.9504 0.9504 0.6189 0.5742 0.5742 0.1071 0.2868 0.2868 0.3232 0.2511 0.2070 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18584313 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404894.22683451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.77316958 PAW double counting = 61674.59386774 -60050.30118291 entropy T*S EENTRO = -0.01915670 eigenvalues EBANDS = -2278.71921894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.19767955 eV energy without entropy = -404.17852284 energy(sigma->0) = -404.19129398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13046 total energy-change (2. order) :-0.3688947E+01 (-0.1400646E+00) number of electron 674.0000011 magnetization 23.6362559 augmentation part 200.0691356 magnetization 14.6753743 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.087406 electrons x Angstroem Tr[quadrupol] -14322.492774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -4.126539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44310E+00 rms(broyden)= 0.44309E+00 rms(prec ) = 0.45754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 5.4676 2.0296 1.6149 1.6149 0.9484 0.9484 0.7014 0.5909 0.5909 0.1071 0.3991 0.2868 0.2868 0.3179 0.2500 0.2066 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52557496 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404887.56903333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74581354 PAW double counting = 61655.87370314 -60031.94595170 entropy T*S EENTRO = -0.01060347 eigenvalues EBANDS = -2287.02196302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.88662681 eV energy without entropy = -407.87602334 energy(sigma->0) = -407.88309232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14016 total energy-change (2. order) :-0.3461260E+01 (-0.2245322E+00) number of electron 674.0000011 magnetization 22.6694899 augmentation part 200.0247011 magnetization 17.4311985 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.057256 electrons x Angstroem Tr[quadrupol] -14322.734908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -2.361472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59317E+00 rms(broyden)= 0.59315E+00 rms(prec ) = 0.63029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 5.6645 2.0621 1.6420 1.6420 0.9519 0.9519 0.6962 0.5969 0.5969 0.4154 0.1071 0.2867 0.2867 0.3209 0.2498 0.2066 0.2019 0.0953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29077016 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404868.83300714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.84596014 PAW double counting = 61606.24844850 -59983.01985215 entropy T*S EENTRO = -0.02524081 eigenvalues EBANDS = -2307.37079845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34788670 eV energy without entropy = -411.32264588 energy(sigma->0) = -411.33947309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.1309944E+01 (-0.6609710E-02) number of electron 674.0000011 magnetization 22.6392361 augmentation part 200.0044603 magnetization 17.8990481 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.066749 electrons x Angstroem Tr[quadrupol] -14322.634724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -2.553860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54711E+00 rms(broyden)= 0.54710E+00 rms(prec ) = 0.56626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9012 5.6257 2.0495 1.6303 1.6303 0.9496 0.9496 0.7026 0.5954 0.5954 0.4225 0.2867 0.2867 0.3217 0.1071 0.2498 0.2066 0.2021 0.1550 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09834746 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404863.16192308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.52299321 PAW double counting = 61590.68946419 -59967.54635135 entropy T*S EENTRO = -0.02403954 eigenvalues EBANDS = -2312.75215483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.65783088 eV energy without entropy = -412.63379134 energy(sigma->0) = -412.64981770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.2284985E+00 (-0.1258702E-02) number of electron 674.0000011 magnetization 22.7739117 augmentation part 200.0072549 magnetization 18.0527930 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.067046 electrons x Angstroem Tr[quadrupol] -14322.618229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction -2.565203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54766E+00 rms(broyden)= 0.54766E+00 rms(prec ) = 0.56674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8708 5.6193 1.9974 1.6295 1.6295 0.9506 0.9506 0.6999 0.5971 0.5971 0.3853 0.4273 0.2867 0.2867 0.3220 0.1071 0.2499 0.2066 0.2023 0.1353 0.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08700296 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404862.94914594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29257648 PAW double counting = 61590.18986111 -59967.05057846 entropy T*S EENTRO = -0.02385570 eigenvalues EBANDS = -2312.94802286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88632934 eV energy without entropy = -412.86247364 energy(sigma->0) = -412.87837744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) : 0.3886335E-01 (-0.1986509E-03) number of electron 674.0000011 magnetization 24.4426205 augmentation part 200.0081560 magnetization 19.6386671 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.068589 electrons x Angstroem Tr[quadrupol] -14322.634950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -2.624255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54649E+00 rms(broyden)= 0.54649E+00 rms(prec ) = 0.56560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 5.7111 1.9981 1.5101 1.5691 1.5691 0.9366 0.9366 0.7351 0.5931 0.5931 0.1071 0.3602 0.3602 0.3983 0.2868 0.2868 0.3184 0.2501 0.2067 0.2016 0.1445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02794470 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404863.95412437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33336722 PAW double counting = 61595.68884541 -59972.57410738 entropy T*S EENTRO = -0.02440762 eigenvalues EBANDS = -2311.86081702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84746599 eV energy without entropy = -412.82305838 energy(sigma->0) = -412.83933012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14893 total energy-change (2. order) : 0.5680011E+00 (-0.6692445E-02) number of electron 674.0000011 magnetization 28.3676189 augmentation part 200.0532526 magnetization 22.3963930 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.083634 electrons x Angstroem Tr[quadrupol] -14322.742036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -3.199867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52120E+00 rms(broyden)= 0.52120E+00 rms(prec ) = 0.54518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 5.9461 2.8263 2.0394 1.5220 1.5220 0.9231 0.9231 0.7765 0.5572 0.5572 0.5139 0.5139 0.1071 0.3867 0.2867 0.2867 0.3186 0.2530 0.2479 0.2066 0.2014 0.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.45226564 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404870.70572299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97474866 PAW double counting = 61625.83841108 -60002.77374224 entropy T*S EENTRO = -0.02869632 eigenvalues EBANDS = -2304.55256176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27946487 eV energy without entropy = -412.25076855 energy(sigma->0) = -412.26989943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17264 total energy-change (2. order) : 0.1705018E+01 (-0.3772539E-01) number of electron 674.0000011 magnetization 34.2430130 augmentation part 200.1539565 magnetization 25.7315717 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.105859 electrons x Angstroem Tr[quadrupol] -14322.955689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction -4.050220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52234E+00 rms(broyden)= 0.52233E+00 rms(prec ) = 0.56864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 6.1641 5.3041 2.0787 1.5748 1.5748 0.9624 0.9624 0.6466 0.6466 0.6642 0.5822 0.5822 0.1071 0.4026 0.3879 0.2868 0.2868 0.3109 0.2558 0.2467 0.2066 0.2014 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60178965 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404883.79630520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.94626209 PAW double counting = 61663.42443668 -60040.23997258 entropy T*S EENTRO = -0.01010632 eigenvalues EBANDS = -2291.01638382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57444642 eV energy without entropy = -410.56434011 energy(sigma->0) = -410.57107765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17765 total energy-change (2. order) : 0.2749765E+01 (-0.5517415E-01) number of electron 674.0000011 magnetization 36.8799471 augmentation part 200.1778732 magnetization 26.5461211 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.185308 electrons x Angstroem Tr[quadrupol] -14323.161329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001005 eV added-field ion interaction -7.089981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74821E+00 rms(broyden)= 0.74820E+00 rms(prec ) = 0.77824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 6.1658 5.2957 2.0788 1.5747 1.5747 0.9623 0.9623 0.6466 0.6466 0.6644 0.5821 0.5821 0.1071 0.4025 0.3880 0.2868 0.2868 0.3109 0.2558 0.2467 0.2066 0.2014 0.1454 0.0011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56135167 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404901.66031487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.14340089 PAW double counting = 61781.93126523 -60159.30224896 entropy T*S EENTRO = -0.00319100 eigenvalues EBANDS = -2270.01077732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.82468130 eV energy without entropy = -407.82149030 energy(sigma->0) = -407.82361763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15721 total energy-change (2. order) : 0.1426250E+01 (-0.1348438E-01) number of electron 674.0000011 magnetization 25.3117615 augmentation part 200.1625549 magnetization 14.3240244 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.215771 electrons x Angstroem Tr[quadrupol] -14323.327993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction -8.255493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85131E+00 rms(broyden)= 0.85131E+00 rms(prec ) = 0.87549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 8.2787 2.1949 1.5990 1.5990 1.5874 1.5874 0.9967 0.9967 0.6468 0.6468 0.6478 0.6478 0.4977 0.4977 0.4083 0.1071 0.2868 0.2868 0.3131 0.2565 0.2471 0.2065 0.2014 0.2174 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.39548278 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404911.93414820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.63680904 PAW double counting = 61842.87681566 -60220.53745186 entropy T*S EENTRO = 0.00046552 eigenvalues EBANDS = -2258.35223738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.39843138 eV energy without entropy = -406.39889690 energy(sigma->0) = -406.39858656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17889 total energy-change (2. order) :-0.4918652E+01 (-0.2541354E+00) number of electron 674.0000011 magnetization 19.5237301 augmentation part 200.1054504 magnetization 11.8014459 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108594 electrons x Angstroem Tr[quadrupol] -14322.299175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction -4.154849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48717E+00 rms(broyden)= 0.48715E+00 rms(prec ) = 0.51066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 10.9837 2.2119 1.7610 1.7610 1.6914 1.6914 1.0512 1.0512 0.7421 0.7421 0.6129 0.6129 0.5083 0.4750 0.4750 0.1071 0.2868 0.2868 0.3484 0.3111 0.2556 0.2473 0.2066 0.2013 0.2036 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.49714354 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404855.67568592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49254856 PAW double counting = 61587.67748996 -59964.28414397 entropy T*S EENTRO = -0.01525093 eigenvalues EBANDS = -2319.52501737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31708307 eV energy without entropy = -411.30183214 energy(sigma->0) = -411.31199942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17359 total energy-change (2. order) :-0.1760708E+01 (-0.4805565E-01) number of electron 674.0000011 magnetization 12.7784356 augmentation part 200.0960943 magnetization 7.8440694 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.058022 electrons x Angstroem Tr[quadrupol] -14321.337827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -2.219940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49617E+00 rms(broyden)= 0.49615E+00 rms(prec ) = 0.50659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2396 14.7560 2.1563 1.7153 1.7153 1.8150 1.8150 1.1057 1.1057 0.8299 0.8299 0.5838 0.5838 0.5805 0.4872 0.4872 0.1071 0.3810 0.2868 0.2868 0.3144 0.2732 0.2584 0.2466 0.2066 0.2014 0.1955 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.43229893 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404809.33581953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35428708 PAW double counting = 61516.26049233 -59893.14570985 entropy T*S EENTRO = -0.02942920 eigenvalues EBANDS = -2367.12974434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.07779152 eV energy without entropy = -413.04836231 energy(sigma->0) = -413.06798178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17141 total energy-change (2. order) :-0.1602961E+01 (-0.3417693E-01) number of electron 674.0000011 magnetization 9.7428853 augmentation part 200.1790468 magnetization 7.6617933 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.028154 electrons x Angstroem Tr[quadrupol] -14320.115575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.909178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49651E+00 rms(broyden)= 0.49649E+00 rms(prec ) = 0.51045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 16.7301 2.1016 1.8721 1.8721 1.6565 1.6565 1.1538 1.1538 0.8286 0.8286 0.6012 0.5353 0.5353 0.5470 0.5470 0.1071 0.3958 0.2868 0.2868 0.3207 0.2956 0.2956 0.2503 0.2387 0.2066 0.2014 0.1928 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56149295 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404750.19161211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23766726 PAW double counting = 61474.78790505 -59852.42174759 entropy T*S EENTRO = 0.00041549 eigenvalues EBANDS = -2428.17070625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68075214 eV energy without entropy = -414.68116763 energy(sigma->0) = -414.68089064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14784 total energy-change (2. order) :-0.8039436E+00 (-0.4599765E-02) number of electron 674.0000011 magnetization 8.9510820 augmentation part 200.2048907 magnetization 7.5677462 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.059494 electrons x Angstroem Tr[quadrupol] -14319.566678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction 1.743742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39988E+00 rms(broyden)= 0.39988E+00 rms(prec ) = 0.41626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 16.9835 2.0805 1.8785 1.8785 1.6568 1.6568 1.1629 1.1629 0.8185 0.8185 0.6029 0.5500 0.5500 0.5221 0.5221 0.3898 0.1071 0.2867 0.2867 0.3149 0.2778 0.2778 0.2491 0.2521 0.2521 0.2066 0.2014 0.1923 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39597582 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404727.78154361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24919576 PAW double counting = 61460.51359332 -59838.32965450 entropy T*S EENTRO = 0.01317403 eigenvalues EBANDS = -2451.06126964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48469574 eV energy without entropy = -415.49786977 energy(sigma->0) = -415.48908709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10717 total energy-change (2. order) :-0.8115839E-01 (-0.3912544E-03) number of electron 674.0000011 magnetization 8.2276895 augmentation part 200.2068054 magnetization 6.9424787 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.063901 electrons x Angstroem Tr[quadrupol] -14319.399093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 1.300946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35477E+00 rms(broyden)= 0.35477E+00 rms(prec ) = 0.36937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 17.1931 2.0492 1.8806 1.8806 1.6724 1.6724 1.1704 1.1704 0.7958 0.7958 0.5357 0.5357 0.5997 0.5624 0.5624 0.4572 0.4572 0.3863 0.1071 0.2868 0.2868 0.3149 0.2647 0.2647 0.2479 0.1459 0.2014 0.2064 0.2074 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95316422 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404722.59115444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13064032 PAW double counting = 61463.80561729 -59841.67502735 entropy T*S EENTRO = 0.01522409 eigenvalues EBANDS = -2455.72015133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56585413 eV energy without entropy = -415.58107822 energy(sigma->0) = -415.57092883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.1353064E+00 (-0.4811861E-03) number of electron 674.0000011 magnetization 6.5177380 augmentation part 200.2064631 magnetization 5.3421329 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.060199 electrons x Angstroem Tr[quadrupol] -14319.229019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 1.045961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31714E+00 rms(broyden)= 0.31714E+00 rms(prec ) = 0.32851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 18.3439 1.9463 1.9272 1.9272 1.4995 1.4995 1.1722 1.1722 1.0969 1.0969 0.7646 0.7646 0.5935 0.5935 0.5954 0.5121 0.5121 0.1071 0.4015 0.2868 0.2868 0.3475 0.3139 0.2736 0.2517 0.2433 0.2066 0.2014 0.1459 0.1928 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69819227 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404717.35885779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97338196 PAW double counting = 61477.30469356 -59855.27123128 entropy T*S EENTRO = 0.01591298 eigenvalues EBANDS = -2460.57908526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70116051 eV energy without entropy = -415.71707349 energy(sigma->0) = -415.70646484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13469 total energy-change (2. order) :-0.3744310E+00 (-0.2103831E-02) number of electron 674.0000011 magnetization 3.7542504 augmentation part 200.2160403 magnetization 2.7596952 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.055837 electrons x Angstroem Tr[quadrupol] -14318.672274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 0.470378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22329E+00 rms(broyden)= 0.22329E+00 rms(prec ) = 0.23438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 20.9788 2.3606 2.3606 1.6639 1.6639 1.6442 1.3457 1.3457 1.0549 1.0549 0.7874 0.7874 0.6228 0.6228 0.5731 0.5731 0.5092 0.5092 0.1071 0.3706 0.2868 0.2868 0.3172 0.3172 0.2587 0.2510 0.2444 0.2066 0.2014 0.1459 0.1927 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12262431 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404701.30805579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53534936 PAW double counting = 61519.12187127 -59897.42309360 entropy T*S EENTRO = 0.01325203 eigenvalues EBANDS = -2475.65337215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07559152 eV energy without entropy = -416.08884355 energy(sigma->0) = -416.08000886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14420 total energy-change (2. order) :-0.2836567E+00 (-0.3278548E-02) number of electron 674.0000011 magnetization 2.4336033 augmentation part 200.2407899 magnetization 1.8712475 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.090242 electrons x Angstroem Tr[quadrupol] -14317.984503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 3.991200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13075E+00 rms(broyden)= 0.13075E+00 rms(prec ) = 0.14604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 21.8677 2.5765 2.5765 1.7844 1.7844 1.3440 1.3440 1.5293 1.0628 1.0628 0.7952 0.7952 0.6412 0.6412 0.6322 0.5791 0.5026 0.5026 0.3954 0.3954 0.1071 0.2868 0.2868 0.3152 0.2875 0.2579 0.2510 0.2435 0.2066 0.2014 0.1459 0.1927 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64329984 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404672.91112181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09618722 PAW double counting = 61552.44375279 -59931.14178009 entropy T*S EENTRO = 0.00479893 eigenvalues EBANDS = -2507.01021820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35924825 eV energy without entropy = -416.36404719 energy(sigma->0) = -416.36084790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12640 total energy-change (2. order) :-0.1195550E+00 (-0.1234615E-02) number of electron 674.0000011 magnetization 1.8699231 augmentation part 200.2445372 magnetization 1.5700108 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.109257 electrons x Angstroem Tr[quadrupol] -14317.561317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction 6.462116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90328E-01 rms(broyden)= 0.90325E-01 rms(prec ) = 0.96981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 22.4456 2.6835 2.6835 1.8035 1.8035 1.6713 1.3440 1.3440 1.0616 1.0616 0.8623 0.8623 0.6397 0.6397 0.6763 0.5694 0.5694 0.5282 0.5282 0.1071 0.3723 0.2868 0.2868 0.3394 0.3132 0.2780 0.2549 0.2493 0.2432 0.2066 0.2014 0.1459 0.1927 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.11410492 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404657.24290657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90149421 PAW double counting = 61567.69168436 -59946.52282653 entropy T*S EENTRO = 0.00116878 eigenvalues EBANDS = -2524.93735554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47880329 eV energy without entropy = -416.47997207 energy(sigma->0) = -416.47919288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.1650572E+00 (-0.5691605E-03) number of electron 674.0000011 magnetization 1.1267732 augmentation part 200.2387042 magnetization 0.9426492 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.100525 electrons x Angstroem Tr[quadrupol] -14317.231355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 6.245581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82946E-01 rms(broyden)= 0.82944E-01 rms(prec ) = 0.86355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 23.3147 2.7240 2.7240 1.8687 1.6785 1.6785 1.3545 1.3545 1.0168 1.0168 0.9860 0.9860 0.7268 0.6384 0.6384 0.6433 0.6433 0.5103 0.5103 0.4499 0.1071 0.3773 0.2868 0.2868 0.3188 0.3188 0.2719 0.2533 0.2479 0.2435 0.2066 0.2014 0.1459 0.1927 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.89762307 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404649.01386669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72680382 PAW double counting = 61567.59779870 -59946.34700046 entropy T*S EENTRO = 0.00010624 eigenvalues EBANDS = -2533.02115825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64386050 eV energy without entropy = -416.64396673 energy(sigma->0) = -416.64389591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.8930858E-01 (-0.3972956E-03) number of electron 674.0000011 magnetization 0.5072941 augmentation part 200.2395106 magnetization 0.4723843 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.102520 electrons x Angstroem Tr[quadrupol] -14316.980277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction 6.369552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66344E-01 rms(broyden)= 0.66344E-01 rms(prec ) = 0.69821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 23.7157 2.8448 2.8448 2.0597 1.6296 1.6296 1.3602 1.3602 1.0481 1.0481 0.9481 0.8076 0.8076 0.7713 0.7713 0.6393 0.6393 0.5085 0.5085 0.4936 0.1071 0.2868 0.2868 0.3652 0.3526 0.3183 0.2918 0.2655 0.2531 0.2468 0.2415 0.2066 0.2014 0.1459 0.1927 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.02158214 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404641.23671087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62017262 PAW double counting = 61551.86284088 -59930.45892777 entropy T*S EENTRO = -0.00028537 eigenvalues EBANDS = -2541.05767376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73316908 eV energy without entropy = -416.73288371 energy(sigma->0) = -416.73307395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11001 total energy-change (2. order) :-0.4901395E-01 (-0.4366942E-03) number of electron 674.0000011 magnetization -0.2437063 augmentation part 200.2370434 magnetization -0.1574907 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.106519 electrons x Angstroem Tr[quadrupol] -14316.773259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction 6.617974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66684E-01 rms(broyden)= 0.66683E-01 rms(prec ) = 0.69715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 24.0224 3.0880 3.0880 2.1580 1.6263 1.6263 1.3628 1.3628 1.2718 1.0909 1.0909 0.8311 0.8311 0.7351 0.7351 0.6374 0.6374 0.5092 0.5092 0.5158 0.4414 0.1071 0.3815 0.2868 0.2868 0.3165 0.3165 0.2711 0.2545 0.2486 0.2430 0.2066 0.2014 0.1459 0.1927 0.1721 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26997975 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404634.63471295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56484319 PAW double counting = 61536.41777598 -59914.85998272 entropy T*S EENTRO = 0.00038542 eigenvalues EBANDS = -2548.05630476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78218303 eV energy without entropy = -416.78256845 energy(sigma->0) = -416.78231150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11918 total energy-change (2. order) :-0.6542821E-01 (-0.8031715E-03) number of electron 674.0000011 magnetization -0.3886267 augmentation part 200.2290704 magnetization -0.1557716 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.104906 electrons x Angstroem Tr[quadrupol] -14316.437063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction 6.204757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74500E-01 rms(broyden)= 0.74499E-01 rms(prec ) = 0.78849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 24.1472 3.2123 3.2123 2.1606 1.6085 1.6085 1.3626 1.3626 1.4155 1.1019 1.1019 0.8639 0.8639 0.8112 0.8112 0.6320 0.6320 0.5542 0.5542 0.5095 0.5095 0.1071 0.3707 0.3707 0.2868 0.2868 0.3111 0.3111 0.2710 0.2530 0.2482 0.2428 0.2066 0.2014 0.1459 0.1927 0.1722 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.85677244 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404625.36852331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49718400 PAW double counting = 61525.19608253 -59903.48978688 entropy T*S EENTRO = 0.00117700 eigenvalues EBANDS = -2557.05635009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84761124 eV energy without entropy = -416.84878824 energy(sigma->0) = -416.84800357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.4522017E-01 (-0.4014376E-03) number of electron 674.0000011 magnetization -0.4699530 augmentation part 200.2195815 magnetization -0.2124014 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.094753 electrons x Angstroem Tr[quadrupol] -14316.208793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 5.321519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62505E-01 rms(broyden)= 0.62505E-01 rms(prec ) = 0.64817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 24.3743 3.8423 2.3374 2.3374 2.0712 1.6029 1.6029 1.3619 1.3619 1.0503 1.0503 1.0363 0.8512 0.8512 0.7286 0.6311 0.6311 0.6206 0.6206 0.5083 0.5083 0.4442 0.1071 0.3827 0.2868 0.2868 0.3194 0.3194 0.2907 0.2665 0.2532 0.2478 0.2425 0.2066 0.2014 0.1459 0.1927 0.1721 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.97359450 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404620.39729691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44943418 PAW double counting = 61528.40501714 -59906.70390969 entropy T*S EENTRO = 0.00108552 eigenvalues EBANDS = -2561.13658921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89283141 eV energy without entropy = -416.89391693 energy(sigma->0) = -416.89319325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.5007892E-01 (-0.3210746E-03) number of electron 674.0000011 magnetization -0.6345719 augmentation part 200.2200780 magnetization -0.3726410 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.084572 electrons x Angstroem Tr[quadrupol] -14316.021623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction 4.497405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53324E-01 rms(broyden)= 0.53323E-01 rms(prec ) = 0.55909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 24.5366 4.4703 2.5346 2.5346 2.0499 1.6032 1.6032 1.3617 1.3617 1.0417 1.0417 0.9409 0.8780 0.8780 0.7279 0.7279 0.6319 0.6319 0.5591 0.5591 0.5084 0.5084 0.1071 0.3798 0.3798 0.2868 0.2868 0.3172 0.3172 0.2738 0.2625 0.2523 0.2473 0.2427 0.2066 0.2014 0.1459 0.1927 0.1721 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.14953332 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404615.52788511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38076249 PAW double counting = 61528.74427922 -59907.09831734 entropy T*S EENTRO = 0.00098894 eigenvalues EBANDS = -2565.10810492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94291033 eV energy without entropy = -416.94389927 energy(sigma->0) = -416.94323998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11768 total energy-change (2. order) :-0.3304433E-01 (-0.5593041E-03) number of electron 674.0000011 magnetization -0.6591801 augmentation part 200.2243487 magnetization -0.3888356 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.073184 electrons x Angstroem Tr[quadrupol] -14315.794562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 3.673489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47594E-01 rms(broyden)= 0.47594E-01 rms(prec ) = 0.49294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 24.5261 5.6706 2.7377 2.7377 2.0621 1.3622 1.3622 1.6071 1.6071 1.1944 1.1944 1.0331 1.0331 0.8139 0.8139 0.6353 0.6353 0.6438 0.6438 0.6408 0.5100 0.5100 0.5018 0.1071 0.3744 0.2868 0.2868 0.3508 0.3126 0.3126 0.2721 0.2539 0.2502 0.2442 0.2426 0.1459 0.2066 0.2014 0.1927 0.1721 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32567041 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404608.93671911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33119630 PAW double counting = 61522.85990304 -59901.22432741 entropy T*S EENTRO = 0.00116848 eigenvalues EBANDS = -2570.84867945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97595466 eV energy without entropy = -416.97712314 energy(sigma->0) = -416.97634416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12379 total energy-change (2. order) :-0.9083707E-01 (-0.7465041E-03) number of electron 674.0000011 magnetization -0.4600665 augmentation part 200.2259245 magnetization -0.2190907 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.055126 electrons x Angstroem Tr[quadrupol] -14315.582780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 2.438081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43025E-01 rms(broyden)= 0.43025E-01 rms(prec ) = 0.44107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 24.4404 6.9728 2.7696 2.7696 2.1070 1.3625 1.3625 1.5614 1.5614 1.3806 1.3806 1.0519 1.0519 0.8286 0.8286 0.6341 0.6341 0.6669 0.6669 0.6176 0.5090 0.5090 0.5431 0.1071 0.3817 0.3817 0.2868 0.2868 0.3309 0.3103 0.3103 0.2706 0.1459 0.2545 0.2491 0.2441 0.2417 0.2066 0.2014 0.1927 0.1721 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09032973 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404604.07117037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24816324 PAW double counting = 61519.57060427 -59897.91010725 entropy T*S EENTRO = 0.00104292 eigenvalues EBANDS = -2574.51148734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06679173 eV energy without entropy = -417.06783465 energy(sigma->0) = -417.06713937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11786 total energy-change (2. order) :-0.9391605E-01 (-0.4176128E-03) number of electron 674.0000011 magnetization -0.3575835 augmentation part 200.2254241 magnetization -0.1867501 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.042604 electrons x Angstroem Tr[quadrupol] -14315.500137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 1.757152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29915E-01 rms(broyden)= 0.29915E-01 rms(prec ) = 0.30543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 24.5095 7.5678 2.9297 2.9297 2.0215 1.3627 1.3627 1.5368 1.5368 1.5255 1.5255 1.0459 1.0459 0.8393 0.8393 0.7209 0.7209 0.6349 0.6349 0.6612 0.5078 0.5078 0.5572 0.5029 0.1071 0.3840 0.3735 0.2868 0.2868 0.3193 0.3193 0.3003 0.1459 0.2708 0.2539 0.2489 0.2438 0.2414 0.2066 0.2014 0.1927 0.1721 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40943712 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.72159742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16642021 PAW double counting = 61523.35188119 -59901.70783112 entropy T*S EENTRO = 0.00056171 eigenvalues EBANDS = -2575.17541254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16070778 eV energy without entropy = -417.16126949 energy(sigma->0) = -417.16089501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11030 total energy-change (2. order) :-0.4581626E-01 (-0.1575437E-03) number of electron 674.0000011 magnetization -0.2348635 augmentation part 200.2280330 magnetization -0.1063905 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.037027 electrons x Angstroem Tr[quadrupol] -14315.478620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.416677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21205E-01 rms(broyden)= 0.21204E-01 rms(prec ) = 0.21592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4863 24.5222 8.7436 3.1290 3.1290 1.9752 1.9752 1.3627 1.3627 1.5827 1.5827 1.3266 1.0472 1.0472 0.8377 0.8377 0.7927 0.7927 0.7228 0.6349 0.6349 0.5842 0.5842 0.5091 0.5091 0.4799 0.1071 0.3676 0.3676 0.2868 0.2868 0.3161 0.3161 0.2979 0.1459 0.2708 0.2539 0.2489 0.2436 0.2414 0.2066 0.2014 0.1927 0.1721 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.06897499 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.22852035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11911157 PAW double counting = 61525.13389117 -59903.51450095 entropy T*S EENTRO = 0.00029226 eigenvalues EBANDS = -2575.30160579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20652404 eV energy without entropy = -417.20681630 energy(sigma->0) = -417.20662146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11491 total energy-change (2. order) :-0.4810775E-01 (-0.1960673E-03) number of electron 674.0000011 magnetization -0.0993953 augmentation part 200.2318656 magnetization -0.0188053 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.028745 electrons x Angstroem Tr[quadrupol] -14315.455247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.014015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14986E-01 rms(broyden)= 0.14985E-01 rms(prec ) = 0.15513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 24.2946 10.0335 2.5628 2.5628 2.4752 1.8494 1.8494 1.2881 1.2881 0.9659 0.9659 0.8268 0.8268 0.7608 0.7608 0.6040 0.6040 0.5300 0.5300 0.5004 0.1343 0.4032 0.4032 0.3741 0.3679 0.1553 0.1685 0.1717 0.3183 0.3183 0.3153 0.1925 0.2012 0.2074 0.2842 0.2703 0.2539 0.2483 0.2437 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66632834 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404601.76743331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07091178 PAW double counting = 61528.85970583 -59907.27031424 entropy T*S EENTRO = 0.00018578 eigenvalues EBANDS = -2575.32984903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25463179 eV energy without entropy = -417.25481757 energy(sigma->0) = -417.25469371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11090 total energy-change (2. order) :-0.3950472E-01 (-0.1098981E-03) number of electron 674.0000011 magnetization -0.0498089 augmentation part 200.2334044 magnetization -0.0109638 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.020237 electrons x Angstroem Tr[quadrupol] -14315.436052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.653502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10228E-01 rms(broyden)= 0.10228E-01 rms(prec ) = 0.10780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5313 24.1701 10.7450 2.7896 2.4584 2.4584 1.8662 1.8662 1.2902 1.2902 0.9702 0.9702 0.8773 0.8773 0.7953 0.7953 0.6583 0.6583 0.5249 0.5249 0.4995 0.4995 0.4085 0.1349 0.3842 0.3683 0.1550 0.3495 0.1685 0.1717 0.3167 0.3167 0.3029 0.1925 0.2012 0.2074 0.2705 0.2641 0.2538 0.2482 0.2437 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30582762 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404601.75053509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03839222 PAW double counting = 61533.31540303 -59911.73712545 entropy T*S EENTRO = 0.00010762 eigenvalues EBANDS = -2574.98203952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29413651 eV energy without entropy = -417.29424413 energy(sigma->0) = -417.29417238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.1638374E-01 (-0.2901516E-04) number of electron 674.0000011 magnetization -0.0661663 augmentation part 200.2335600 magnetization -0.0440453 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.016306 electrons x Angstroem Tr[quadrupol] -14315.434464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.477911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85353E-02 rms(broyden)= 0.85351E-02 rms(prec ) = 0.91902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 24.1465 11.2256 3.1267 2.3163 2.3163 1.8472 1.8472 1.2914 1.2914 1.6466 0.9359 0.9359 0.7824 0.7824 0.7498 0.7498 0.6441 0.5266 0.5266 0.5337 0.5337 0.1338 0.4029 0.3868 0.3868 0.3569 0.1571 0.1685 0.1716 0.3300 0.3171 0.3171 0.2991 0.1925 0.2013 0.2074 0.2710 0.2413 0.2436 0.2537 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13024070 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404601.99759660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02492427 PAW double counting = 61534.43245975 -59912.85201323 entropy T*S EENTRO = 0.00009981 eigenvalues EBANDS = -2574.56446801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31052025 eV energy without entropy = -417.31062006 energy(sigma->0) = -417.31055352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9626 total energy-change (2. order) :-0.1062504E-01 (-0.1696563E-04) number of electron 674.0000011 magnetization -0.0835587 augmentation part 200.2341809 magnetization -0.0634596 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.014595 electrons x Angstroem Tr[quadrupol] -14315.429631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.384236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69357E-02 rms(broyden)= 0.69356E-02 rms(prec ) = 0.73363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 24.1169 11.5966 3.2209 2.1714 2.1714 2.1365 1.8768 1.8768 1.3007 1.3007 0.9892 0.9892 0.8325 0.8325 0.7468 0.7468 0.5292 0.5292 0.6176 0.5941 0.5941 0.4505 0.4128 0.1342 0.3885 0.3710 0.3544 0.1568 0.1685 0.1716 0.3326 0.3138 0.3138 0.2936 0.1924 0.2013 0.2074 0.2705 0.2540 0.2483 0.2413 0.2437 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03656725 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404601.93968941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01131733 PAW double counting = 61533.87757806 -59912.29628828 entropy T*S EENTRO = 0.00009146 eigenvalues EBANDS = -2574.52655476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32114529 eV energy without entropy = -417.32123675 energy(sigma->0) = -417.32117577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8809 total energy-change (2. order) :-0.4109791E-02 (-0.7057472E-05) number of electron 674.0000011 magnetization -0.0749003 augmentation part 200.2343268 magnetization -0.0524455 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.013933 electrons x Angstroem Tr[quadrupol] -14315.423561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.325228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62172E-02 rms(broyden)= 0.62170E-02 rms(prec ) = 0.64088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 24.0757 11.7675 3.2626 2.2352 2.1737 2.1737 1.9134 1.9134 1.2972 1.2972 0.9882 0.9882 0.8736 0.8736 0.7563 0.7563 0.6292 0.6292 0.5273 0.5273 0.6082 0.4499 0.4499 0.1346 0.3903 0.3733 0.3531 0.3531 0.1557 0.1685 0.1717 0.3163 0.3163 0.3130 0.2883 0.1925 0.2013 0.2073 0.2708 0.2538 0.2482 0.2399 0.2424 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97756009 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404601.85172585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00453476 PAW double counting = 61533.12671759 -59911.54594040 entropy T*S EENTRO = 0.00010293 eigenvalues EBANDS = -2574.55233727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32525508 eV energy without entropy = -417.32535801 energy(sigma->0) = -417.32528939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7586 total energy-change (2. order) :-0.1561427E-02 (-0.2708614E-05) number of electron 674.0000011 magnetization -0.0489344 augmentation part 200.2339739 magnetization -0.0277069 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.013147 electrons x Angstroem Tr[quadrupol] -14315.422000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.267648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50867E-02 rms(broyden)= 0.50866E-02 rms(prec ) = 0.52790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 16.3035 11.8515 2.8399 2.2010 2.1882 2.1882 1.6245 1.6245 1.1231 1.1231 0.8610 0.8610 0.8512 0.8512 0.6859 0.6859 0.6089 0.5572 0.4895 0.3755 0.3755 0.1402 0.3847 0.1615 0.1695 0.1706 0.3487 0.3256 0.3256 0.3261 0.1924 0.2019 0.3012 0.2795 0.2721 0.2561 0.2547 0.2366 0.2400 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91998020 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404601.97369606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00306221 PAW double counting = 61532.92013020 -59911.33996414 entropy T*S EENTRO = 0.00007622 eigenvalues EBANDS = -2574.37223821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32681650 eV energy without entropy = -417.32689273 energy(sigma->0) = -417.32684191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7413 total energy-change (2. order) :-0.6970047E-03 (-0.2706404E-05) number of electron 674.0000011 magnetization -0.0302373 augmentation part 200.2329751 magnetization -0.0134532 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.011877 electrons x Angstroem Tr[quadrupol] -14315.423456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.170928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33138E-02 rms(broyden)= 0.33136E-02 rms(prec ) = 0.35989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 16.2796 11.9863 2.9663 2.2562 2.2562 2.1863 1.6323 1.6323 1.1244 1.1244 0.9944 0.9944 0.8604 0.8604 0.6490 0.6490 0.6558 0.5107 0.5107 0.4259 0.3810 0.3810 0.3875 0.1398 0.1664 0.1704 0.1704 0.1925 0.2020 0.3335 0.3335 0.3295 0.3215 0.2973 0.2729 0.2719 0.2560 0.2547 0.2360 0.2452 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82326139 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.36550113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00556852 PAW double counting = 61532.83784374 -59911.25413060 entropy T*S EENTRO = 0.00006573 eigenvalues EBANDS = -2573.89045423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32751351 eV energy without entropy = -417.32757924 energy(sigma->0) = -417.32753542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6974 total energy-change (2. order) :-0.4381306E-03 (-0.1415858E-05) number of electron 674.0000011 magnetization -0.0351195 augmentation part 200.2326990 magnetization -0.0229980 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.011114 electrons x Angstroem Tr[quadrupol] -14315.422855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.126791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23826E-02 rms(broyden)= 0.23823E-02 rms(prec ) = 0.26540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 16.2613 11.9928 3.2900 2.3721 2.3721 2.1806 1.6803 1.6803 1.1392 1.1392 1.2484 0.8664 0.8664 0.9495 0.6794 0.6346 0.6346 0.5953 0.5953 0.4590 0.3789 0.3789 0.3841 0.1397 0.1665 0.1705 0.1705 0.3566 0.2020 0.1924 0.3358 0.3226 0.3226 0.3057 0.2922 0.2320 0.2735 0.2672 0.2401 0.2453 0.2528 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77912492 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.53485824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00561929 PAW double counting = 61532.68900188 -59911.10468578 entropy T*S EENTRO = 0.00005426 eigenvalues EBANDS = -2573.67804104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32795164 eV energy without entropy = -417.32800590 energy(sigma->0) = -417.32796973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6929 total energy-change (2. order) :-0.5033076E-03 (-0.1306213E-05) number of electron 674.0000011 magnetization -0.0242607 augmentation part 200.2324998 magnetization -0.0112754 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.008810 electrons x Angstroem Tr[quadrupol] -14315.440687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.494777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28903E-02 rms(broyden)= 0.28901E-02 rms(prec ) = 0.35484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 16.4323 12.0037 3.5998 2.4326 2.4326 2.1681 1.6965 1.6965 1.1449 1.1449 1.3559 0.8714 0.8714 0.9975 0.7558 0.6578 0.6578 0.5885 0.5885 0.1269 0.4376 0.4323 0.3894 0.3894 0.1490 0.3755 0.1683 0.1720 0.3424 0.3424 0.3181 0.3181 0.1924 0.2025 0.2149 0.2982 0.2751 0.2716 0.2616 0.2540 0.2408 0.2478 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14711291 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.59713028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00463562 PAW double counting = 61532.27859897 -59910.69339601 entropy T*S EENTRO = 0.00004361 eigenvalues EBANDS = -2573.98415283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32845495 eV energy without entropy = -417.32849855 energy(sigma->0) = -417.32846948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6639 total energy-change (2. order) :-0.2801392E-03 (-0.7323197E-06) number of electron 674.0000011 magnetization -0.0158924 augmentation part 200.2323565 magnetization -0.0056277 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.007156 electrons x Angstroem Tr[quadrupol] -14315.447166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.551358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20973E-02 rms(broyden)= 0.20971E-02 rms(prec ) = 0.27159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 16.4342 12.0230 4.1836 2.4786 2.4786 2.1381 1.7081 1.7081 1.1432 1.1432 1.4643 1.0900 0.8683 0.8683 0.7831 0.7831 0.6501 0.6501 0.5831 0.5831 0.4724 0.3869 0.3869 0.1319 0.3880 0.1481 0.3569 0.3569 0.1682 0.1721 0.3260 0.3198 0.3198 0.1924 0.2119 0.2028 0.2966 0.2751 0.2695 0.2614 0.2536 0.2405 0.2469 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20369444 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.67844103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00470243 PAW double counting = 61532.15364170 -59910.56739228 entropy T*S EENTRO = 0.00004988 eigenvalues EBANDS = -2573.96082330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32873509 eV energy without entropy = -417.32878496 energy(sigma->0) = -417.32875171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6651 total energy-change (2. order) :-0.3433313E-03 (-0.6547329E-06) number of electron 674.0000011 magnetization -0.0060141 augmentation part 200.2323995 magnetization 0.0018897 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.007023 electrons x Angstroem Tr[quadrupol] -14315.449845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.603930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15292E-02 rms(broyden)= 0.15287E-02 rms(prec ) = 0.17599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 10.9346 10.9346 3.8850 2.0853 2.0853 2.0777 1.3266 1.3266 1.6720 1.6720 1.0384 1.0384 0.7604 0.7604 0.7931 0.7039 0.0501 0.6156 0.5645 0.5645 0.4544 0.1383 0.1682 0.1722 0.1852 0.1926 0.3737 0.3737 0.3515 0.3515 0.3245 0.3097 0.3097 0.2932 0.2709 0.2677 0.2527 0.2385 0.2454 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25626621 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.71977421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00464253 PAW double counting = 61532.17009801 -59910.58365052 entropy T*S EENTRO = 0.00006118 eigenvalues EBANDS = -2573.97255468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32907842 eV energy without entropy = -417.32913960 energy(sigma->0) = -417.32909881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6600 total energy-change (2. order) :-0.6891809E-04 (-0.4884602E-06) number of electron 674.0000011 magnetization -0.0132277 augmentation part 200.2325677 magnetization -0.0086325 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.006934 electrons x Angstroem Tr[quadrupol] -14315.450580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.616969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14317E-02 rms(broyden)= 0.14314E-02 rms(prec ) = 0.19115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2534 11.0683 11.0683 3.9317 2.3038 2.0689 2.0689 1.3394 1.3394 1.7649 1.3432 1.1144 1.1144 0.8018 0.8018 0.8127 0.6921 0.0470 0.6170 0.5472 0.5472 0.4928 0.4928 0.1401 0.3853 0.1682 0.1722 0.1849 0.1926 0.3588 0.3317 0.3317 0.3227 0.3187 0.3015 0.2875 0.2710 0.2654 0.2526 0.2403 0.2407 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26930562 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.76426490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00458048 PAW double counting = 61532.02825992 -59910.44025006 entropy T*S EENTRO = 0.00007075 eigenvalues EBANDS = -2573.94268221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32914734 eV energy without entropy = -417.32921808 energy(sigma->0) = -417.32917092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4636 total energy-change (2. order) :-0.1952364E-03 (-0.1564768E-06) number of electron 674.0000011 magnetization -0.0136399 augmentation part 200.2325770 magnetization -0.0074265 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.006706 electrons x Angstroem Tr[quadrupol] -14315.448328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.616716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11655E-02 rms(broyden)= 0.11651E-02 rms(prec ) = 0.12880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 11.1088 11.1088 4.1357 2.5040 2.0106 2.0106 1.9872 1.3051 1.3051 1.2118 1.2118 0.8832 0.8832 0.9256 0.9256 0.6720 0.6720 0.6292 0.5785 0.5785 0.0413 0.4982 0.1401 0.3913 0.3750 0.1681 0.1722 0.1846 0.1927 0.3474 0.3143 0.3143 0.3317 0.3223 0.2977 0.2725 0.2725 0.2543 0.2543 0.2441 0.2441 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26905232 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.71233904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00393186 PAW double counting = 61531.83975270 -59910.25128384 entropy T*S EENTRO = 0.00006440 eigenvalues EBANDS = -2573.99435404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32934257 eV energy without entropy = -417.32940698 energy(sigma->0) = -417.32936404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3756 total energy-change (2. order) :-0.2730660E-03 (-0.5163354E-07) number of electron 674.0000011 magnetization -0.0045370 augmentation part 200.2325824 magnetization 0.0014579 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.006839 electrons x Angstroem Tr[quadrupol] -14315.441615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.588134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11175E-02 rms(broyden)= 0.11170E-02 rms(prec ) = 0.11613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 11.1033 11.1033 4.7216 2.6544 2.1153 2.0620 2.0620 1.3823 1.3823 1.3866 1.1413 0.9920 0.9920 0.8049 0.8049 0.7707 0.7707 0.0387 0.6188 0.5624 0.5624 0.4907 0.4907 0.1417 0.1682 0.1722 0.1851 0.3881 0.1926 0.3719 0.3441 0.3195 0.3195 0.3330 0.3182 0.2970 0.2754 0.2702 0.2586 0.2511 0.2458 0.2409 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24047048 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.68680781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00351401 PAW double counting = 61531.79000226 -59910.20165902 entropy T*S EENTRO = 0.00006371 eigenvalues EBANDS = -2573.99103233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32961564 eV energy without entropy = -417.32967935 energy(sigma->0) = -417.32963688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3824 total energy-change (2. order) :-0.2483366E-03 (-0.5637458E-07) number of electron 674.0000011 magnetization -0.0005193 augmentation part 200.2325778 magnetization 0.0027982 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.006911 electrons x Angstroem Tr[quadrupol] -14315.434081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.532464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77930E-03 rms(broyden)= 0.77870E-03 rms(prec ) = 0.86388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 11.1922 11.1922 4.8378 2.7871 2.1948 2.0663 2.0663 1.4697 1.4697 1.4370 1.1396 1.0287 1.0287 0.8345 0.7640 0.7640 0.7139 0.6114 0.6114 0.5702 0.5702 0.0415 0.4259 0.4259 0.1417 0.3707 0.3707 0.1682 0.1720 0.1821 0.1926 0.3562 0.3422 0.3220 0.3182 0.2969 0.2332 0.2761 0.2716 0.2407 0.2567 0.2524 0.2513 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18480062 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.71216755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00359147 PAW double counting = 61531.94140068 -59910.35368726 entropy T*S EENTRO = 0.00006404 eigenvalues EBANDS = -2573.90969903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32986397 eV energy without entropy = -417.32992801 energy(sigma->0) = -417.32988532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2703621E-03 (-0.7565106E-07) number of electron 674.0000011 magnetization 0.0036776 augmentation part 200.2325693 magnetization 0.0057264 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.006791 electrons x Angstroem Tr[quadrupol] -14315.427231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.482727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46672E-03 rms(broyden)= 0.46569E-03 rms(prec ) = 0.52066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 10.7344 4.5147 3.3586 2.6731 1.9755 1.9755 1.4359 1.3299 1.3299 0.9773 0.9773 0.8428 0.8428 0.7559 0.7559 0.0300 0.6312 0.6312 0.5520 0.5520 0.4755 0.4755 0.4323 0.3978 0.3738 0.1682 0.1721 0.1852 0.1936 0.3304 0.3131 0.3098 0.2897 0.2719 0.2696 0.2563 0.2371 0.2405 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13506355 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.69704734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00347010 PAW double counting = 61532.07158239 -59910.48434315 entropy T*S EENTRO = 0.00006236 eigenvalues EBANDS = -2573.87475531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33013434 eV energy without entropy = -417.33019670 energy(sigma->0) = -417.33015512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4606 total energy-change (2. order) :-0.2917848E-03 (-0.9954676E-07) number of electron 674.0000011 magnetization -0.0003580 augmentation part 200.2325962 magnetization 0.0001555 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.007581 electrons x Angstroem Tr[quadrupol] -14315.406843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.199582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50540E-03 rms(broyden)= 0.50445E-03 rms(prec ) = 0.63036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0771 10.7378 4.0209 4.0209 2.6517 2.6517 1.9270 1.5873 1.3394 1.3394 1.0862 0.9233 0.9233 0.8214 0.7335 0.7335 0.0297 0.6336 0.5660 0.5660 0.5436 0.5436 0.4627 0.4627 0.4211 0.3836 0.3680 0.1682 0.1722 0.1852 0.1936 0.3234 0.3132 0.2970 0.2737 0.2713 0.2359 0.2400 0.2466 0.2466 0.2550 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85191848 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.67016018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00336310 PAW double counting = 61532.22931568 -59910.64224849 entropy T*S EENTRO = 0.00006511 eigenvalues EBANDS = -2573.61851289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33042612 eV energy without entropy = -417.33049123 energy(sigma->0) = -417.33044782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3985 total energy-change (2. order) :-0.3024056E-03 (-0.1017217E-06) number of electron 674.0000011 magnetization -0.0031194 augmentation part 200.2326482 magnetization -0.0021511 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.007397 electrons x Angstroem Tr[quadrupol] -14315.396279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.062314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33480E-03 rms(broyden)= 0.33338E-03 rms(prec ) = 0.39324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0925 10.7542 4.4385 4.4385 2.7678 2.7678 1.9041 1.6770 1.3366 1.3366 1.1559 0.9428 0.9428 0.7763 0.6613 0.6613 0.7059 0.7059 0.0298 0.6502 0.5552 0.5552 0.4653 0.4653 0.4087 0.4087 0.3763 0.3569 0.1681 0.1722 0.1849 0.1930 0.3242 0.3131 0.2090 0.2969 0.2750 0.2704 0.2586 0.2386 0.2468 0.2468 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71465024 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.61771116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00283124 PAW double counting = 61532.20099079 -59910.61388402 entropy T*S EENTRO = 0.00006257 eigenvalues EBANDS = -2573.53350125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33072853 eV energy without entropy = -417.33079109 energy(sigma->0) = -417.33074938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3754 total energy-change (2. order) :-0.1587922E-03 (-0.7588487E-07) number of electron 674.0000011 magnetization -0.0035926 augmentation part 200.2326995 magnetization -0.0023383 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.007118 electrons x Angstroem Tr[quadrupol] -14315.392170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.017487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54404E-03 rms(broyden)= 0.54317E-03 rms(prec ) = 0.74028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1238 10.7524 5.6525 4.8361 2.7623 2.7623 1.8753 1.7382 1.3746 1.3746 1.1608 0.9309 0.9309 0.8502 0.8502 0.7935 0.7935 0.0307 0.6300 0.6300 0.5530 0.5530 0.4518 0.4518 0.4335 0.4335 0.4109 0.3746 0.1681 0.1722 0.1787 0.1952 0.1926 0.3373 0.3131 0.3107 0.2954 0.2705 0.2705 0.2546 0.2473 0.2473 0.2387 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66982373 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.58750779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00251543 PAW double counting = 61532.18138188 -59910.59426472 entropy T*S EENTRO = 0.00006257 eigenvalues EBANDS = -2573.51873149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33088732 eV energy without entropy = -417.33094989 energy(sigma->0) = -417.33090818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3818 total energy-change (2. order) :-0.1381372E-03 (-0.9274622E-07) number of electron 674.0000011 magnetization -0.0029059 augmentation part 200.2327174 magnetization -0.0017854 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.006895 electrons x Angstroem Tr[quadrupol] -14315.392538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.058087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44417E-03 rms(broyden)= 0.44311E-03 rms(prec ) = 0.59619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 10.8117 6.8890 4.4663 2.7375 2.7375 1.8240 1.7596 1.4517 1.4517 1.2011 1.0292 0.9202 0.9202 0.8912 0.7795 0.7795 0.0273 0.6232 0.6232 0.5532 0.5532 0.4885 0.4885 0.4388 0.4388 0.4046 0.3824 0.3732 0.1938 0.1841 0.1681 0.1721 0.1726 0.3366 0.3131 0.3102 0.2954 0.2721 0.2704 0.2568 0.2472 0.2472 0.2387 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71042331 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.57530421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00237610 PAW double counting = 61532.21024204 -59910.62334520 entropy T*S EENTRO = 0.00006393 eigenvalues EBANDS = -2573.57131450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33102546 eV energy without entropy = -417.33108939 energy(sigma->0) = -417.33104677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2988 total energy-change (2. order) :-0.6163425E-04 (-0.3150204E-07) number of electron 674.0000011 magnetization -0.0021084 augmentation part 200.2327050 magnetization -0.0012817 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.006853 electrons x Angstroem Tr[quadrupol] -14315.392813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.078172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20997E-03 rms(broyden)= 0.20772E-03 rms(prec ) = 0.24829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 10.2875 7.5170 4.4521 2.7329 2.1863 1.8567 1.4914 1.2056 1.0751 1.0751 0.9759 0.9759 0.7893 0.7893 0.0252 0.6779 0.5888 0.5888 0.5870 0.5250 0.4379 0.3806 0.3806 0.4003 0.1682 0.1721 0.1741 0.3565 0.3565 0.1860 0.2227 0.3136 0.3136 0.3044 0.2915 0.2712 0.2547 0.2547 0.2403 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73050805 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.57567191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00238654 PAW double counting = 61532.22858631 -59910.64169598 entropy T*S EENTRO = 0.00006508 eigenvalues EBANDS = -2573.59109825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33108709 eV energy without entropy = -417.33115218 energy(sigma->0) = -417.33110879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3494 total energy-change (2. order) :-0.5153633E-04 (-0.6501684E-07) number of electron 674.0000011 magnetization -0.0019480 augmentation part 200.2326640 magnetization -0.0013896 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.006807 electrons x Angstroem Tr[quadrupol] -14315.394373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.118275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10644E-03 rms(broyden)= 0.10195E-03 rms(prec ) = 0.10627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 10.3532 8.0061 4.4473 2.8104 2.2403 1.8498 1.4556 1.4556 1.0798 1.0798 1.0201 1.0201 0.8094 0.8094 0.0232 0.6799 0.6005 0.6005 0.5849 0.5849 0.4497 0.4497 0.3741 0.3741 0.4169 0.1682 0.1802 0.1720 0.1736 0.3554 0.3554 0.2231 0.3145 0.3067 0.2958 0.2858 0.2718 0.2549 0.2549 0.2398 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77061140 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.57919998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00243734 PAW double counting = 61532.25051918 -59910.66357224 entropy T*S EENTRO = 0.00006451 eigenvalues EBANDS = -2573.62783189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33113863 eV energy without entropy = -417.33120313 energy(sigma->0) = -417.33116013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3100 total energy-change (2. order) :-0.2516314E-04 (-0.3435395E-07) number of electron 674.0000011 magnetization -0.0012233 augmentation part 200.2326515 magnetization -0.0007664 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.006761 electrons x Angstroem Tr[quadrupol] -14315.395128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.137635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92402E-04 rms(broyden)= 0.87201E-04 rms(prec ) = 0.10218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 10.3937 8.3745 4.5005 2.9125 2.2723 1.7939 1.5304 1.5304 1.1310 1.1310 1.0392 1.0392 0.8529 0.8529 0.0239 0.6905 0.6833 0.5955 0.5955 0.5782 0.5486 0.4357 0.4357 0.3702 0.3702 0.3833 0.1682 0.1803 0.1720 0.1737 0.3580 0.3393 0.2230 0.3160 0.3044 0.2402 0.2447 0.2549 0.2549 0.2923 0.2706 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78997134 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.57834260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00244334 PAW double counting = 61532.24718232 -59910.66022702 entropy T*S EENTRO = 0.00006394 eigenvalues EBANDS = -2573.64808819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33116379 eV energy without entropy = -417.33122773 energy(sigma->0) = -417.33118510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2703 total energy-change (2. order) :-0.1125949E-04 (-0.2070750E-07) number of electron 674.0000011 magnetization -0.0005582 augmentation part 200.2326410 magnetization -0.0002993 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.006723 electrons x Angstroem Tr[quadrupol] -14315.394966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.136871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72807E-04 rms(broyden)= 0.66082E-04 rms(prec ) = 0.84656E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 10.3745 8.4639 4.8379 3.1145 2.3192 1.8011 1.8011 1.5175 1.2919 1.0575 1.0228 1.0228 0.8755 0.8755 0.7549 0.0232 0.5989 0.5989 0.6753 0.6398 0.5600 0.5466 0.3715 0.3715 0.4193 0.4064 0.3767 0.1679 0.1776 0.1721 0.1737 0.3468 0.2230 0.3230 0.3110 0.3005 0.2400 0.2447 0.2548 0.2548 0.2914 0.2685 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78920713 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.57917271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00246301 PAW double counting = 61532.23991687 -59910.65293595 entropy T*S EENTRO = 0.00006408 eigenvalues EBANDS = -2573.64655054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33117505 eV energy without entropy = -417.33123912 energy(sigma->0) = -417.33119641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.7210372E-05 (-0.1673678E-07) number of electron 674.0000011 magnetization -0.0005582 augmentation part 200.2326410 magnetization -0.0002993 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.006714 electrons x Angstroem Tr[quadrupol] -14315.394960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.136692 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78902840 Ewald energy TEWEN = 354726.56519975 -Hartree energ DENC = -404602.57964550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00248010 PAW double counting = 61532.23766337 -59910.65070561 entropy T*S EENTRO = 0.00006401 eigenvalues EBANDS = -2573.64590009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33118226 eV energy without entropy = -417.33124627 energy(sigma->0) = -417.33120360 -------------------------------------------------------------------------------------------------------- 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 -73.9124 2 -73.9017 3 -73.9095 4 -73.9215 5 -73.9093 6 -73.9102 7 -73.9095 8 -73.9050 9 -73.9295 10 -73.9030 11 -73.9144 12 -73.9025 13 -73.9205 14 -73.9209 15 -73.9173 16 -73.9062 17 -74.4307 18 -74.4413 19 -74.4167 20 -74.4246 21 -74.4279 22 -74.4306 23 -74.4205 24 -74.4380 25 -74.4241 26 -74.4261 27 -74.4354 28 -74.4303 29 -74.4404 30 -74.4398 31 -74.4388 32 -74.4297 33 -74.4380 34 -74.4258 35 -74.4482 36 -74.4313 37 -74.4292 38 -74.4167 39 -74.4273 40 -74.4348 41 -74.4179 42 -74.4185 43 -74.4275 44 -74.4150 45 -74.4122 46 -74.4283 47 -74.4654 48 -74.4202 49 -73.9000 50 -73.9131 51 -73.9529 52 -73.9281 53 -74.0704 54 -73.8710 55 -73.9239 56 -73.9238 57 -73.9284 58 -73.9066 59 -73.9203 60 -73.8949 61 -73.9222 62 -73.9432 63 -73.8797 64 -73.9197 65 -41.0831 66 -40.4819 67 -39.3866 68 -40.2239 69 -76.9116 70 -76.6370 71 -77.0624 72 -75.7016 73 -95.0211 E-fermi : -0.2632 XC(G=0): -5.1241 alpha+bet : -5.3836 Fermi energy: -0.2632175126 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5506 1.00000 2 -21.2739 1.00000 3 -21.0048 1.00000 4 -20.4450 1.00000 5 -12.8275 1.00000 6 -10.0787 1.00000 7 -9.8581 1.00000 8 -8.8123 1.00000 9 -8.5015 1.00000 10 -8.0285 1.00000 11 -8.0210 1.00000 12 -8.0193 1.00000 13 -8.0179 1.00000 14 -8.0166 1.00000 15 -8.0107 1.00000 16 -7.5094 1.00000 17 -7.3552 1.00000 18 -7.3234 1.00000 19 -7.0990 1.00000 20 -7.0912 1.00000 21 -7.0854 1.00000 22 -7.0401 1.00000 23 -6.9498 1.00000 24 -6.9481 1.00000 25 -6.9447 1.00000 26 -6.9336 1.00000 27 -6.9293 1.00000 28 -6.9244 1.00000 29 -6.9234 1.00000 30 -6.9213 1.00000 31 -6.9173 1.00000 32 -6.4907 1.00000 33 -6.4856 1.00000 34 -6.4843 1.00000 35 -6.3220 1.00000 36 -6.1892 1.00000 37 -6.1883 1.00000 38 -6.1827 1.00000 39 -6.1799 1.00000 40 -6.1783 1.00000 41 -6.1774 1.00000 42 -6.1750 1.00000 43 -6.1746 1.00000 44 -6.1726 1.00000 45 -6.1704 1.00000 46 -6.1695 1.00000 47 -6.1646 1.00000 48 -6.1619 1.00000 49 -6.1592 1.00000 50 -6.1000 1.00000 51 -6.0801 1.00000 52 -6.0766 1.00000 53 -6.0338 1.00000 54 -6.0223 1.00000 55 -6.0183 1.00000 56 -6.0111 1.00000 57 -6.0086 1.00000 58 -6.0061 1.00000 59 -5.9735 1.00000 60 -5.8687 1.00000 61 -5.8269 1.00000 62 -5.8216 1.00000 63 -5.8193 1.00000 64 -5.8069 1.00000 65 -5.7966 1.00000 66 -5.7053 1.00000 67 -5.6972 1.00000 68 -5.6958 1.00000 69 -5.6928 1.00000 70 -5.6867 1.00000 71 -5.6844 1.00000 72 -5.6333 1.00000 73 -5.3541 1.00000 74 -5.3468 1.00000 75 -5.3441 1.00000 76 -5.3426 1.00000 77 -5.3398 1.00000 78 -5.3302 1.00000 79 -5.2596 1.00000 80 -5.2462 1.00000 81 -5.2318 1.00000 82 -5.1948 1.00000 83 -5.1876 1.00000 84 -5.1806 1.00000 85 -5.1800 1.00000 86 -5.1745 1.00000 87 -5.1724 1.00000 88 -5.1463 1.00000 89 -5.1411 1.00000 90 -5.1405 1.00000 91 -5.1366 1.00000 92 -5.1343 1.00000 93 -5.1295 1.00000 94 -4.8851 1.00000 95 -4.7490 1.00000 96 -4.7448 1.00000 97 -4.7292 1.00000 98 -4.7250 1.00000 99 -4.7224 1.00000 100 -4.7186 1.00000 101 -4.6846 1.00000 102 -4.6809 1.00000 103 -4.6795 1.00000 104 -4.6752 1.00000 105 -4.6707 1.00000 106 -4.6696 1.00000 107 -4.6692 1.00000 108 -4.6655 1.00000 109 -4.6621 1.00000 110 -4.6620 1.00000 111 -4.6577 1.00000 112 -4.6363 1.00000 113 -4.5491 1.00000 114 -4.5441 1.00000 115 -4.5399 1.00000 116 -4.5366 1.00000 117 -4.5333 1.00000 118 -4.5280 1.00000 119 -4.2910 1.00000 120 -4.2591 1.00000 121 -4.2574 1.00000 122 -4.2502 1.00000 123 -4.2461 1.00000 124 -4.2397 1.00000 125 -4.2336 1.00000 126 -4.2317 1.00000 127 -4.2244 1.00000 128 -4.1734 1.00000 129 -4.1679 1.00000 130 -4.1506 1.00000 131 -4.1242 1.00000 132 -4.1132 1.00000 133 -4.1031 1.00000 134 -4.0890 1.00000 135 -4.0869 1.00000 136 -4.0836 1.00000 137 -4.0808 1.00000 138 -3.9898 1.00000 139 -3.9550 1.00000 140 -3.9502 1.00000 141 -3.9486 1.00000 142 -3.9428 1.00000 143 -3.9377 1.00000 144 -3.9291 1.00000 145 -3.9249 1.00000 146 -3.9201 1.00000 147 -3.8990 1.00000 148 -3.8142 1.00000 149 -3.8113 1.00000 150 -3.7334 1.00000 151 -3.7178 1.00000 152 -3.7147 1.00000 153 -3.7095 1.00000 154 -3.7055 1.00000 155 -3.6981 1.00000 156 -3.6354 1.00000 157 -3.6222 1.00000 158 -3.6088 1.00000 159 -3.5968 1.00000 160 -3.4765 1.00000 161 -3.4641 1.00000 162 -3.4576 1.00000 163 -3.4553 1.00000 164 -3.4513 1.00000 165 -3.4477 1.00000 166 -3.4152 1.00000 167 -3.3607 1.00000 168 -3.3543 1.00000 169 -3.3534 1.00000 170 -3.3435 1.00000 171 -3.3374 1.00000 172 -3.3336 1.00000 173 -3.3306 1.00000 174 -3.3081 1.00000 175 -3.2948 1.00000 176 -3.2894 1.00000 177 -3.2781 1.00000 178 -3.2688 1.00000 179 -3.2663 1.00000 180 -3.2637 1.00000 181 -3.2602 1.00000 182 -3.2583 1.00000 183 -3.2546 1.00000 184 -3.2513 1.00000 185 -3.2476 1.00000 186 -3.2451 1.00000 187 -3.2434 1.00000 188 -3.2419 1.00000 189 -3.2374 1.00000 190 -3.2340 1.00000 191 -3.2302 1.00000 192 -3.2271 1.00000 193 -3.2219 1.00000 194 -3.2188 1.00000 195 -3.1343 1.00000 196 -3.1266 1.00000 197 -3.1224 1.00000 198 -3.1143 1.00000 199 -3.1126 1.00000 200 -3.0956 1.00000 201 -3.0728 1.00000 202 -3.0697 1.00000 203 -3.0564 1.00000 204 -3.0492 1.00000 205 -3.0429 1.00000 206 -3.0248 1.00000 207 -2.9967 1.00000 208 -2.9741 1.00000 209 -2.9629 1.00000 210 -2.9543 1.00000 211 -2.9459 1.00000 212 -2.9397 1.00000 213 -2.9266 1.00000 214 -2.9260 1.00000 215 -2.8916 1.00000 216 -2.8064 1.00000 217 -2.6003 1.00000 218 -2.5615 1.00000 219 -2.5560 1.00000 220 -2.5488 1.00000 221 -2.5457 1.00000 222 -2.5397 1.00000 223 -2.5357 1.00000 224 -2.4949 1.00000 225 -2.4932 1.00000 226 -2.4862 1.00000 227 -2.4848 1.00000 228 -2.4796 1.00000 229 -2.4730 1.00000 230 -2.4281 1.00000 231 -2.4219 1.00000 232 -2.4151 1.00000 233 -2.3735 1.00000 234 -2.3661 1.00000 235 -2.3544 1.00000 236 -2.2861 1.00000 237 -2.2808 1.00000 238 -2.2799 1.00000 239 -2.2727 1.00000 240 -2.2688 1.00000 241 -2.2610 1.00000 242 -2.2498 1.00000 243 -2.1990 1.00000 244 -2.1927 1.00000 245 -2.1902 1.00000 246 -2.1804 1.00000 247 -2.1347 1.00000 248 -2.0576 1.00000 249 -1.9168 1.00000 250 -1.9014 1.00000 251 -1.8985 1.00000 252 -1.8849 1.00000 253 -1.8827 1.00000 254 -1.8813 1.00000 255 -1.8547 1.00000 256 -1.8263 1.00000 257 -1.8245 1.00000 258 -1.8179 1.00000 259 -1.8072 1.00000 260 -1.8048 1.00000 261 -1.8023 1.00000 262 -1.8011 1.00000 263 -1.7825 1.00000 264 -1.7772 1.00000 265 -1.7731 1.00000 266 -1.7716 1.00000 267 -1.7701 1.00000 268 -1.7616 1.00000 269 -1.6103 1.00000 270 -1.6045 1.00000 271 -1.6006 1.00000 272 -1.5922 1.00000 273 -1.5844 1.00000 274 -1.5800 1.00000 275 -1.5493 1.00000 276 -1.5382 1.00000 277 -1.5346 1.00000 278 -1.5328 1.00000 279 -1.5225 1.00000 280 -1.5031 1.00000 281 -1.4911 1.00000 282 -1.4822 1.00000 283 -1.4769 1.00000 284 -1.4690 1.00000 285 -1.4634 1.00000 286 -1.4489 1.00000 287 -1.4347 1.00000 288 -1.3397 1.00000 289 -1.3292 1.00000 290 -1.3229 1.00000 291 -1.3181 1.00000 292 -1.3101 1.00000 293 -1.3058 1.00000 294 -1.2957 1.00000 295 -1.2115 1.00000 296 -1.2068 1.00000 297 -1.2008 1.00000 298 -1.0363 1.00000 299 -1.0109 1.00000 300 -1.0007 1.00000 301 -0.8131 1.00000 302 -0.8019 1.00000 303 -0.7990 1.00000 304 -0.7955 1.00000 305 -0.7912 1.00000 306 -0.7899 1.00000 307 -0.7332 1.00000 308 -0.7281 1.00000 309 -0.6665 1.00000 310 -0.6153 1.00000 311 -0.6059 1.00000 312 -0.5986 1.00000 313 -0.5936 1.00000 314 -0.5786 1.00000 315 -0.5371 1.00000 316 -0.4827 1.00000 317 -0.4719 1.00000 318 -0.4358 1.00001 319 -0.3975 1.00048 320 -0.3949 1.00063 321 -0.3916 1.00085 322 -0.2959 0.94251 323 -0.2730 0.66268 324 -0.2394 0.14301 325 -0.2351 0.09772 326 -0.2300 0.05290 327 -0.2273 0.03377 328 -0.2264 0.02803 329 -0.2229 0.00825 330 -0.2190 -0.00872 331 -0.2168 -0.01606 332 -0.2087 -0.03216 333 -0.2070 -0.03369 334 -0.2024 -0.03545 335 -0.1911 -0.03012 336 -0.1621 -0.00744 337 -0.1605 -0.00666 338 -0.1549 -0.00450 339 -0.0306 -0.00000 340 -0.0108 -0.00000 341 0.0038 -0.00000 342 0.0068 -0.00000 343 0.0167 -0.00000 344 0.0199 -0.00000 345 0.0210 -0.00000 346 0.0256 -0.00000 347 0.0319 -0.00000 348 0.0364 -0.00000 349 0.0414 -0.00000 350 0.0419 -0.00000 351 0.0496 -0.00000 352 0.0540 -0.00000 353 0.1506 -0.00000 354 0.3189 -0.00000 355 0.3236 -0.00000 356 0.3279 -0.00000 357 0.3504 -0.00000 358 0.3506 -0.00000 359 0.3534 -0.00000 360 0.4226 -0.00000 361 0.6770 -0.00000 362 0.6974 -0.00000 363 0.7352 -0.00000 364 1.8029 0.00000 365 1.8054 0.00000 366 1.8079 0.00000 367 1.8085 0.00000 368 1.8096 0.00000 369 1.8109 0.00000 370 2.0282 0.00000 371 2.0607 0.00000 372 2.1049 0.00000 373 2.1179 0.00000 374 2.1238 0.00000 375 2.1329 0.00000 376 2.1452 0.00000 377 2.1719 0.00000 378 2.2471 0.00000 379 2.3249 0.00000 380 2.3351 0.00000 381 2.3418 0.00000 382 2.3452 0.00000 383 2.3522 0.00000 384 2.4131 0.00000 385 2.4696 0.00000 386 2.4774 0.00000 387 2.4983 0.00000 388 2.8096 0.00000 389 2.8153 0.00000 390 2.8297 0.00000 391 3.3178 0.00000 392 3.4235 0.00000 393 3.4395 0.00000 394 3.4573 0.00000 395 3.4869 0.00000 396 3.5270 0.00000 397 3.7529 0.00000 398 4.2847 0.00000 399 4.3953 0.00000 400 4.4350 0.00000 401 4.4456 0.00000 402 4.4750 0.00000 403 4.5291 0.00000 404 4.8344 0.00000 405 4.9480 0.00000 406 5.2190 0.00000 407 5.2485 0.00000 408 5.2855 0.00000 409 5.3103 0.00000 410 5.3356 0.00000 411 5.3551 0.00000 412 5.3941 0.00000 413 5.5546 0.00000 414 5.6691 0.00000 415 5.7383 0.00000 416 5.7775 0.00000 417 5.8189 0.00000 418 5.8581 0.00000 419 5.8790 0.00000 420 5.8973 0.00000 421 5.9902 0.00000 422 6.1786 0.00000 423 6.2546 0.00000 424 6.3282 0.00000 425 6.3661 0.00000 426 6.3814 0.00000 427 6.4015 0.00000 428 6.4311 0.00000 429 6.4894 0.00000 430 6.5503 0.00000 431 6.7359 0.00000 432 6.7730 0.00000 433 6.8378 0.00000 434 6.8598 0.00000 435 6.8927 0.00000 436 6.9847 0.00000 437 7.0489 0.00000 438 7.0736 0.00000 439 7.1149 0.00000 440 7.1326 0.00000 441 7.2317 0.00000 442 7.2985 0.00000 443 7.3298 0.00000 444 7.3606 0.00000 445 7.4044 0.00000 446 7.4354 0.00000 447 7.4724 0.00000 448 7.5038 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.5505 1.00000 2 -21.2739 1.00000 3 -21.0046 1.00000 4 -20.4450 1.00000 5 -12.8274 1.00000 6 -10.0779 1.00000 7 -9.6152 1.00000 8 -8.9364 1.00000 9 -8.8119 1.00000 10 -8.3267 1.00000 11 -8.3228 1.00000 12 -8.2622 1.00000 13 -7.6366 1.00000 14 -7.4657 1.00000 15 -7.4345 1.00000 16 -7.4291 1.00000 17 -7.3069 1.00000 18 -7.1481 1.00000 19 -7.1100 1.00000 20 -7.1003 1.00000 21 -7.0890 1.00000 22 -7.0859 1.00000 23 -7.0018 1.00000 24 -6.9203 1.00000 25 -6.9161 1.00000 26 -6.8635 1.00000 27 -6.7634 1.00000 28 -6.7606 1.00000 29 -6.7259 1.00000 30 -6.6955 1.00000 31 -6.6933 1.00000 32 -6.5969 1.00000 33 -6.5900 1.00000 34 -6.5670 1.00000 35 -6.4871 1.00000 36 -6.4804 1.00000 37 -6.4724 1.00000 38 -6.3772 1.00000 39 -6.3635 1.00000 40 -6.3604 1.00000 41 -6.3379 1.00000 42 -6.3314 1.00000 43 -6.2667 1.00000 44 -6.2248 1.00000 45 -6.2151 1.00000 46 -6.1897 1.00000 47 -6.1395 1.00000 48 -6.1151 1.00000 49 -6.0690 1.00000 50 -6.0481 1.00000 51 -6.0451 1.00000 52 -6.0209 1.00000 53 -6.0148 1.00000 54 -5.9983 1.00000 55 -5.9926 1.00000 56 -5.9744 1.00000 57 -5.9674 1.00000 58 -5.9594 1.00000 59 -5.9557 1.00000 60 -5.9466 1.00000 61 -5.9417 1.00000 62 -5.9375 1.00000 63 -5.8743 1.00000 64 -5.8683 1.00000 65 -5.8527 1.00000 66 -5.8001 1.00000 67 -5.7840 1.00000 68 -5.7729 1.00000 69 -5.7142 1.00000 70 -5.6886 1.00000 71 -5.6508 1.00000 72 -5.6113 1.00000 73 -5.5999 1.00000 74 -5.5947 1.00000 75 -5.5770 1.00000 76 -5.5327 1.00000 77 -5.5278 1.00000 78 -5.4095 1.00000 79 -5.4023 1.00000 80 -5.2974 1.00000 81 -5.2884 1.00000 82 -5.2309 1.00000 83 -5.2267 1.00000 84 -5.1873 1.00000 85 -5.1686 1.00000 86 -5.1567 1.00000 87 -5.0809 1.00000 88 -5.0766 1.00000 89 -5.0569 1.00000 90 -5.0490 1.00000 91 -5.0211 1.00000 92 -5.0077 1.00000 93 -4.9961 1.00000 94 -4.9741 1.00000 95 -4.9453 1.00000 96 -4.8964 1.00000 97 -4.8848 1.00000 98 -4.8681 1.00000 99 -4.8261 1.00000 100 -4.8195 1.00000 101 -4.7865 1.00000 102 -4.7757 1.00000 103 -4.7570 1.00000 104 -4.7468 1.00000 105 -4.7421 1.00000 106 -4.7089 1.00000 107 -4.7022 1.00000 108 -4.6346 1.00000 109 -4.6258 1.00000 110 -4.5960 1.00000 111 -4.5848 1.00000 112 -4.5664 1.00000 113 -4.5588 1.00000 114 -4.5129 1.00000 115 -4.5100 1.00000 116 -4.4742 1.00000 117 -4.3754 1.00000 118 -4.3719 1.00000 119 -4.3585 1.00000 120 -4.3364 1.00000 121 -4.3265 1.00000 122 -4.2757 1.00000 123 -4.2627 1.00000 124 -4.1862 1.00000 125 -4.1800 1.00000 126 -4.1736 1.00000 127 -4.1614 1.00000 128 -4.1357 1.00000 129 -4.1291 1.00000 130 -4.0898 1.00000 131 -4.0778 1.00000 132 -4.0653 1.00000 133 -4.0602 1.00000 134 -4.0448 1.00000 135 -4.0306 1.00000 136 -3.9982 1.00000 137 -3.9902 1.00000 138 -3.9753 1.00000 139 -3.9636 1.00000 140 -3.9469 1.00000 141 -3.9369 1.00000 142 -3.9268 1.00000 143 -3.8945 1.00000 144 -3.8831 1.00000 145 -3.8574 1.00000 146 -3.7836 1.00000 147 -3.7732 1.00000 148 -3.7662 1.00000 149 -3.7606 1.00000 150 -3.7552 1.00000 151 -3.7437 1.00000 152 -3.7237 1.00000 153 -3.7028 1.00000 154 -3.6763 1.00000 155 -3.6660 1.00000 156 -3.6516 1.00000 157 -3.6330 1.00000 158 -3.6224 1.00000 159 -3.6040 1.00000 160 -3.5883 1.00000 161 -3.5590 1.00000 162 -3.5556 1.00000 163 -3.5508 1.00000 164 -3.5384 1.00000 165 -3.5337 1.00000 166 -3.5200 1.00000 167 -3.4958 1.00000 168 -3.4879 1.00000 169 -3.4861 1.00000 170 -3.4371 1.00000 171 -3.4310 1.00000 172 -3.4179 1.00000 173 -3.4102 1.00000 174 -3.3962 1.00000 175 -3.3836 1.00000 176 -3.3769 1.00000 177 -3.3740 1.00000 178 -3.3515 1.00000 179 -3.3495 1.00000 180 -3.3436 1.00000 181 -3.3261 1.00000 182 -3.2905 1.00000 183 -3.2732 1.00000 184 -3.2666 1.00000 185 -3.2450 1.00000 186 -3.2313 1.00000 187 -3.2292 1.00000 188 -3.2197 1.00000 189 -3.2151 1.00000 190 -3.1949 1.00000 191 -3.1897 1.00000 192 -3.1847 1.00000 193 -3.1785 1.00000 194 -3.1612 1.00000 195 -3.1585 1.00000 196 -3.1494 1.00000 197 -3.1276 1.00000 198 -3.1008 1.00000 199 -3.0842 1.00000 200 -3.0057 1.00000 201 -2.9867 1.00000 202 -2.9638 1.00000 203 -2.9091 1.00000 204 -2.9013 1.00000 205 -2.8948 1.00000 206 -2.8800 1.00000 207 -2.8682 1.00000 208 -2.8459 1.00000 209 -2.7857 1.00000 210 -2.7748 1.00000 211 -2.7647 1.00000 212 -2.7581 1.00000 213 -2.7502 1.00000 214 -2.6336 1.00000 215 -2.6191 1.00000 216 -2.6065 1.00000 217 -2.5967 1.00000 218 -2.5904 1.00000 219 -2.5695 1.00000 220 -2.5512 1.00000 221 -2.4554 1.00000 222 -2.4392 1.00000 223 -2.4354 1.00000 224 -2.4307 1.00000 225 -2.4237 1.00000 226 -2.4229 1.00000 227 -2.4137 1.00000 228 -2.4077 1.00000 229 -2.3950 1.00000 230 -2.3863 1.00000 231 -2.3799 1.00000 232 -2.3524 1.00000 233 -2.3383 1.00000 234 -2.3316 1.00000 235 -2.3153 1.00000 236 -2.3070 1.00000 237 -2.2372 1.00000 238 -2.2267 1.00000 239 -2.2106 1.00000 240 -2.2040 1.00000 241 -2.1948 1.00000 242 -2.1674 1.00000 243 -2.1556 1.00000 244 -2.1298 1.00000 245 -2.0773 1.00000 246 -2.0434 1.00000 247 -2.0183 1.00000 248 -1.9977 1.00000 249 -1.9839 1.00000 250 -1.9703 1.00000 251 -1.9548 1.00000 252 -1.9433 1.00000 253 -1.8677 1.00000 254 -1.8596 1.00000 255 -1.8383 1.00000 256 -1.8153 1.00000 257 -1.7659 1.00000 258 -1.7599 1.00000 259 -1.6806 1.00000 260 -1.6602 1.00000 261 -1.6568 1.00000 262 -1.6349 1.00000 263 -1.6302 1.00000 264 -1.6151 1.00000 265 -1.6150 1.00000 266 -1.5677 1.00000 267 -1.5585 1.00000 268 -1.4879 1.00000 269 -1.4743 1.00000 270 -1.4531 1.00000 271 -1.4470 1.00000 272 -1.4430 1.00000 273 -1.4254 1.00000 274 -1.4012 1.00000 275 -1.3917 1.00000 276 -1.3715 1.00000 277 -1.3668 1.00000 278 -1.3640 1.00000 279 -1.3570 1.00000 280 -1.3495 1.00000 281 -1.3282 1.00000 282 -1.3192 1.00000 283 -1.3102 1.00000 284 -1.2803 1.00000 285 -1.2640 1.00000 286 -1.2443 1.00000 287 -1.2325 1.00000 288 -1.2091 1.00000 289 -1.1999 1.00000 290 -1.1585 1.00000 291 -1.1535 1.00000 292 -1.1164 1.00000 293 -1.0980 1.00000 294 -1.0937 1.00000 295 -1.0905 1.00000 296 -1.0812 1.00000 297 -1.0539 1.00000 298 -0.9373 1.00000 299 -0.9295 1.00000 300 -0.8979 1.00000 301 -0.8854 1.00000 302 -0.8733 1.00000 303 -0.8658 1.00000 304 -0.8460 1.00000 305 -0.8216 1.00000 306 -0.8096 1.00000 307 -0.7663 1.00000 308 -0.7546 1.00000 309 -0.7374 1.00000 310 -0.7041 1.00000 311 -0.6925 1.00000 312 -0.6881 1.00000 313 -0.6812 1.00000 314 -0.6401 1.00000 315 -0.6282 1.00000 316 -0.6226 1.00000 317 -0.5853 1.00000 318 -0.5768 1.00000 319 -0.5660 1.00000 320 -0.5609 1.00000 321 -0.5125 1.00000 322 -0.5034 1.00000 323 -0.4755 1.00000 324 -0.4677 1.00000 325 -0.4537 1.00000 326 -0.4463 1.00000 327 -0.4434 1.00000 328 -0.4275 1.00002 329 -0.4234 1.00003 330 -0.3985 1.00044 331 -0.3908 1.00091 332 -0.3826 1.00189 333 -0.3790 1.00253 334 -0.3733 1.00396 335 -0.3609 1.00923 336 -0.3399 1.02612 337 -0.2756 0.70300 338 -0.2564 0.38599 339 -0.2512 0.30368 340 -0.2423 0.17770 341 -0.1987 -0.03484 342 -0.1934 -0.03188 343 -0.1849 -0.02460 344 -0.1820 -0.02190 345 -0.1750 -0.01581 346 -0.1692 -0.01156 347 -0.1470 -0.00244 348 -0.1426 -0.00169 349 -0.0202 -0.00000 350 0.0026 -0.00000 351 0.0154 -0.00000 352 0.0414 -0.00000 353 0.0444 -0.00000 354 0.0707 -0.00000 355 0.0807 -0.00000 356 0.0876 -0.00000 357 0.2813 -0.00000 358 0.3939 -0.00000 359 0.4161 -0.00000 360 0.4165 -0.00000 361 0.5200 -0.00000 362 0.5428 -0.00000 363 0.5970 -0.00000 364 0.6024 -0.00000 365 0.6632 -0.00000 366 1.2260 0.00000 367 1.3490 0.00000 368 1.3580 0.00000 369 1.4409 0.00000 370 1.5254 0.00000 371 1.6235 0.00000 372 1.6531 0.00000 373 1.7230 0.00000 374 1.7257 0.00000 375 1.8328 0.00000 376 1.8828 0.00000 377 2.0434 0.00000 378 2.0655 0.00000 379 2.2242 0.00000 380 2.2465 0.00000 381 2.6737 0.00000 382 2.6998 0.00000 383 2.7344 0.00000 384 2.7723 0.00000 385 2.9296 0.00000 386 3.0078 0.00000 387 3.2576 0.00000 388 3.2690 0.00000 389 3.2777 0.00000 390 3.3193 0.00000 391 3.5811 0.00000 392 3.7412 0.00000 393 3.7903 0.00000 394 3.9012 0.00000 395 3.9713 0.00000 396 4.0283 0.00000 397 4.0617 0.00000 398 4.0848 0.00000 399 4.2001 0.00000 400 4.2214 0.00000 401 4.7597 0.00000 402 4.9911 0.00000 403 5.0047 0.00000 404 5.0384 0.00000 405 5.1698 0.00000 406 5.2001 0.00000 407 5.3091 0.00000 408 5.3590 0.00000 409 5.3977 0.00000 410 5.4335 0.00000 411 5.4603 0.00000 412 5.5074 0.00000 413 5.6380 0.00000 414 5.6998 0.00000 415 5.7164 0.00000 416 5.8313 0.00000 417 5.8664 0.00000 418 5.8899 0.00000 419 5.9222 0.00000 420 5.9281 0.00000 421 5.9335 0.00000 422 5.9442 0.00000 423 5.9535 0.00000 424 6.0292 0.00000 425 6.0355 0.00000 426 6.0761 0.00000 427 6.2366 0.00000 428 6.2768 0.00000 429 6.3902 0.00000 430 6.4595 0.00000 431 6.5430 0.00000 432 6.5688 0.00000 433 6.6389 0.00000 434 6.6740 0.00000 435 6.6844 0.00000 436 6.7161 0.00000 437 6.7422 0.00000 438 6.7727 0.00000 439 6.8038 0.00000 440 6.8638 0.00000 441 6.8876 0.00000 442 6.9430 0.00000 443 6.9965 0.00000 444 7.0261 0.00000 445 7.0485 0.00000 446 7.1389 0.00000 447 7.2285 0.00000 448 7.2971 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5506 1.00000 2 -21.2739 1.00000 3 -21.0047 1.00000 4 -20.4450 1.00000 5 -12.8274 1.00000 6 -10.0778 1.00000 7 -9.6151 1.00000 8 -8.9360 1.00000 9 -8.8117 1.00000 10 -8.3278 1.00000 11 -8.3230 1.00000 12 -8.2620 1.00000 13 -7.6358 1.00000 14 -7.4637 1.00000 15 -7.4362 1.00000 16 -7.4298 1.00000 17 -7.3038 1.00000 18 -7.1498 1.00000 19 -7.1136 1.00000 20 -7.1038 1.00000 21 -7.0956 1.00000 22 -7.0795 1.00000 23 -6.9951 1.00000 24 -6.9203 1.00000 25 -6.9157 1.00000 26 -6.8633 1.00000 27 -6.7638 1.00000 28 -6.7596 1.00000 29 -6.7239 1.00000 30 -6.6957 1.00000 31 -6.6944 1.00000 32 -6.6056 1.00000 33 -6.5864 1.00000 34 -6.5622 1.00000 35 -6.4841 1.00000 36 -6.4795 1.00000 37 -6.4731 1.00000 38 -6.3742 1.00000 39 -6.3651 1.00000 40 -6.3597 1.00000 41 -6.3364 1.00000 42 -6.3297 1.00000 43 -6.2504 1.00000 44 -6.2189 1.00000 45 -6.2080 1.00000 46 -6.1929 1.00000 47 -6.1659 1.00000 48 -6.1181 1.00000 49 -6.0862 1.00000 50 -6.0502 1.00000 51 -6.0481 1.00000 52 -6.0225 1.00000 53 -6.0123 1.00000 54 -5.9964 1.00000 55 -5.9852 1.00000 56 -5.9757 1.00000 57 -5.9708 1.00000 58 -5.9610 1.00000 59 -5.9546 1.00000 60 -5.9494 1.00000 61 -5.9417 1.00000 62 -5.9378 1.00000 63 -5.8995 1.00000 64 -5.8664 1.00000 65 -5.8450 1.00000 66 -5.7975 1.00000 67 -5.7880 1.00000 68 -5.7602 1.00000 69 -5.7172 1.00000 70 -5.6879 1.00000 71 -5.6520 1.00000 72 -5.6109 1.00000 73 -5.6022 1.00000 74 -5.5974 1.00000 75 -5.5684 1.00000 76 -5.5301 1.00000 77 -5.5267 1.00000 78 -5.4110 1.00000 79 -5.4003 1.00000 80 -5.2935 1.00000 81 -5.2848 1.00000 82 -5.2273 1.00000 83 -5.2232 1.00000 84 -5.1860 1.00000 85 -5.1768 1.00000 86 -5.1528 1.00000 87 -5.0817 1.00000 88 -5.0782 1.00000 89 -5.0537 1.00000 90 -5.0481 1.00000 91 -5.0136 1.00000 92 -5.0084 1.00000 93 -4.9919 1.00000 94 -4.9804 1.00000 95 -4.9468 1.00000 96 -4.8983 1.00000 97 -4.8818 1.00000 98 -4.8670 1.00000 99 -4.8260 1.00000 100 -4.8106 1.00000 101 -4.7853 1.00000 102 -4.7795 1.00000 103 -4.7621 1.00000 104 -4.7473 1.00000 105 -4.7406 1.00000 106 -4.7077 1.00000 107 -4.7017 1.00000 108 -4.6365 1.00000 109 -4.6239 1.00000 110 -4.5952 1.00000 111 -4.5916 1.00000 112 -4.5631 1.00000 113 -4.5515 1.00000 114 -4.5129 1.00000 115 -4.5079 1.00000 116 -4.4750 1.00000 117 -4.3822 1.00000 118 -4.3718 1.00000 119 -4.3644 1.00000 120 -4.3367 1.00000 121 -4.3319 1.00000 122 -4.2738 1.00000 123 -4.2579 1.00000 124 -4.1877 1.00000 125 -4.1784 1.00000 126 -4.1739 1.00000 127 -4.1624 1.00000 128 -4.1510 1.00000 129 -4.1339 1.00000 130 -4.0947 1.00000 131 -4.0826 1.00000 132 -4.0612 1.00000 133 -4.0570 1.00000 134 -4.0466 1.00000 135 -4.0202 1.00000 136 -3.9998 1.00000 137 -3.9930 1.00000 138 -3.9794 1.00000 139 -3.9596 1.00000 140 -3.9469 1.00000 141 -3.9348 1.00000 142 -3.9179 1.00000 143 -3.8948 1.00000 144 -3.8875 1.00000 145 -3.8555 1.00000 146 -3.7876 1.00000 147 -3.7750 1.00000 148 -3.7630 1.00000 149 -3.7587 1.00000 150 -3.7528 1.00000 151 -3.7436 1.00000 152 -3.7236 1.00000 153 -3.7014 1.00000 154 -3.6760 1.00000 155 -3.6701 1.00000 156 -3.6417 1.00000 157 -3.6347 1.00000 158 -3.6209 1.00000 159 -3.6037 1.00000 160 -3.5899 1.00000 161 -3.5590 1.00000 162 -3.5514 1.00000 163 -3.5480 1.00000 164 -3.5371 1.00000 165 -3.5334 1.00000 166 -3.5179 1.00000 167 -3.4935 1.00000 168 -3.4859 1.00000 169 -3.4699 1.00000 170 -3.4420 1.00000 171 -3.4289 1.00000 172 -3.4226 1.00000 173 -3.4055 1.00000 174 -3.3905 1.00000 175 -3.3834 1.00000 176 -3.3753 1.00000 177 -3.3575 1.00000 178 -3.3516 1.00000 179 -3.3475 1.00000 180 -3.3425 1.00000 181 -3.3331 1.00000 182 -3.2971 1.00000 183 -3.2740 1.00000 184 -3.2606 1.00000 185 -3.2490 1.00000 186 -3.2403 1.00000 187 -3.2302 1.00000 188 -3.2203 1.00000 189 -3.2070 1.00000 190 -3.2023 1.00000 191 -3.1929 1.00000 192 -3.1908 1.00000 193 -3.1843 1.00000 194 -3.1669 1.00000 195 -3.1606 1.00000 196 -3.1494 1.00000 197 -3.1318 1.00000 198 -3.1056 1.00000 199 -3.0861 1.00000 200 -3.0095 1.00000 201 -2.9876 1.00000 202 -2.9597 1.00000 203 -2.9118 1.00000 204 -2.9009 1.00000 205 -2.8946 1.00000 206 -2.8754 1.00000 207 -2.8666 1.00000 208 -2.8400 1.00000 209 -2.7848 1.00000 210 -2.7740 1.00000 211 -2.7658 1.00000 212 -2.7554 1.00000 213 -2.7419 1.00000 214 -2.6409 1.00000 215 -2.6117 1.00000 216 -2.6048 1.00000 217 -2.5987 1.00000 218 -2.5893 1.00000 219 -2.5816 1.00000 220 -2.5527 1.00000 221 -2.4612 1.00000 222 -2.4430 1.00000 223 -2.4350 1.00000 224 -2.4296 1.00000 225 -2.4251 1.00000 226 -2.4201 1.00000 227 -2.4130 1.00000 228 -2.4104 1.00000 229 -2.4032 1.00000 230 -2.3848 1.00000 231 -2.3723 1.00000 232 -2.3506 1.00000 233 -2.3450 1.00000 234 -2.3289 1.00000 235 -2.3145 1.00000 236 -2.3055 1.00000 237 -2.2438 1.00000 238 -2.2271 1.00000 239 -2.2170 1.00000 240 -2.2082 1.00000 241 -2.1987 1.00000 242 -2.1657 1.00000 243 -2.1531 1.00000 244 -2.1292 1.00000 245 -2.0518 1.00000 246 -2.0426 1.00000 247 -2.0196 1.00000 248 -1.9982 1.00000 249 -1.9877 1.00000 250 -1.9762 1.00000 251 -1.9526 1.00000 252 -1.9433 1.00000 253 -1.8719 1.00000 254 -1.8562 1.00000 255 -1.8398 1.00000 256 -1.8282 1.00000 257 -1.7666 1.00000 258 -1.7591 1.00000 259 -1.6809 1.00000 260 -1.6584 1.00000 261 -1.6554 1.00000 262 -1.6355 1.00000 263 -1.6283 1.00000 264 -1.6182 1.00000 265 -1.6151 1.00000 266 -1.5667 1.00000 267 -1.5534 1.00000 268 -1.4918 1.00000 269 -1.4686 1.00000 270 -1.4522 1.00000 271 -1.4499 1.00000 272 -1.4359 1.00000 273 -1.4194 1.00000 274 -1.4038 1.00000 275 -1.3923 1.00000 276 -1.3748 1.00000 277 -1.3664 1.00000 278 -1.3629 1.00000 279 -1.3582 1.00000 280 -1.3475 1.00000 281 -1.3301 1.00000 282 -1.3198 1.00000 283 -1.3026 1.00000 284 -1.2856 1.00000 285 -1.2633 1.00000 286 -1.2455 1.00000 287 -1.2343 1.00000 288 -1.2133 1.00000 289 -1.2058 1.00000 290 -1.1604 1.00000 291 -1.1534 1.00000 292 -1.1188 1.00000 293 -1.1003 1.00000 294 -1.0942 1.00000 295 -1.0869 1.00000 296 -1.0807 1.00000 297 -1.0477 1.00000 298 -0.9374 1.00000 299 -0.9314 1.00000 300 -0.9014 1.00000 301 -0.8839 1.00000 302 -0.8746 1.00000 303 -0.8684 1.00000 304 -0.8236 1.00000 305 -0.8219 1.00000 306 -0.8123 1.00000 307 -0.7646 1.00000 308 -0.7541 1.00000 309 -0.7402 1.00000 310 -0.7110 1.00000 311 -0.6946 1.00000 312 -0.6901 1.00000 313 -0.6706 1.00000 314 -0.6394 1.00000 315 -0.6280 1.00000 316 -0.6232 1.00000 317 -0.5848 1.00000 318 -0.5753 1.00000 319 -0.5712 1.00000 320 -0.5529 1.00000 321 -0.5143 1.00000 322 -0.5063 1.00000 323 -0.4781 1.00000 324 -0.4667 1.00000 325 -0.4524 1.00000 326 -0.4460 1.00000 327 -0.4422 1.00000 328 -0.4288 1.00001 329 -0.4222 1.00003 330 -0.3995 1.00040 331 -0.3880 1.00118 332 -0.3855 1.00147 333 -0.3794 1.00246 334 -0.3760 1.00323 335 -0.3669 1.00625 336 -0.3396 1.02643 337 -0.2818 0.79165 338 -0.2594 0.43626 339 -0.2530 0.33116 340 -0.2421 0.17583 341 -0.1998 -0.03518 342 -0.1947 -0.03279 343 -0.1836 -0.02346 344 -0.1826 -0.02245 345 -0.1780 -0.01832 346 -0.1744 -0.01538 347 -0.1470 -0.00244 348 -0.1427 -0.00171 349 -0.0316 -0.00000 350 0.0141 -0.00000 351 0.0172 -0.00000 352 0.0431 -0.00000 353 0.0499 -0.00000 354 0.0768 -0.00000 355 0.0811 -0.00000 356 0.0890 -0.00000 357 0.2854 -0.00000 358 0.3951 -0.00000 359 0.4155 -0.00000 360 0.4172 -0.00000 361 0.5053 -0.00000 362 0.5513 -0.00000 363 0.5938 -0.00000 364 0.6094 -0.00000 365 0.6755 -0.00000 366 1.2276 0.00000 367 1.3493 0.00000 368 1.3576 0.00000 369 1.4461 0.00000 370 1.5152 0.00000 371 1.6125 0.00000 372 1.6696 0.00000 373 1.7235 0.00000 374 1.7249 0.00000 375 1.8166 0.00000 376 1.8973 0.00000 377 2.0480 0.00000 378 2.0587 0.00000 379 2.2253 0.00000 380 2.2430 0.00000 381 2.6717 0.00000 382 2.7008 0.00000 383 2.7379 0.00000 384 2.7564 0.00000 385 2.9500 0.00000 386 3.0099 0.00000 387 3.2389 0.00000 388 3.2686 0.00000 389 3.2723 0.00000 390 3.3340 0.00000 391 3.5897 0.00000 392 3.7012 0.00000 393 3.8226 0.00000 394 3.9079 0.00000 395 3.9557 0.00000 396 4.0220 0.00000 397 4.0676 0.00000 398 4.1007 0.00000 399 4.1908 0.00000 400 4.2258 0.00000 401 4.8010 0.00000 402 4.9772 0.00000 403 4.9967 0.00000 404 5.0078 0.00000 405 5.1605 0.00000 406 5.2119 0.00000 407 5.2969 0.00000 408 5.3651 0.00000 409 5.3963 0.00000 410 5.4109 0.00000 411 5.4527 0.00000 412 5.5169 0.00000 413 5.6575 0.00000 414 5.6921 0.00000 415 5.7468 0.00000 416 5.8332 0.00000 417 5.8570 0.00000 418 5.8901 0.00000 419 5.9096 0.00000 420 5.9353 0.00000 421 5.9384 0.00000 422 5.9528 0.00000 423 5.9680 0.00000 424 6.0216 0.00000 425 6.0486 0.00000 426 6.0732 0.00000 427 6.1927 0.00000 428 6.2845 0.00000 429 6.4203 0.00000 430 6.4607 0.00000 431 6.4919 0.00000 432 6.5396 0.00000 433 6.6346 0.00000 434 6.6789 0.00000 435 6.7077 0.00000 436 6.7227 0.00000 437 6.7495 0.00000 438 6.7757 0.00000 439 6.8128 0.00000 440 6.8702 0.00000 441 6.9003 0.00000 442 6.9335 0.00000 443 7.0049 0.00000 444 7.0369 0.00000 445 7.0932 0.00000 446 7.1294 0.00000 447 7.1920 0.00000 448 7.2644 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5506 1.00000 2 -21.2739 1.00000 3 -21.0046 1.00000 4 -20.4449 1.00000 5 -12.8274 1.00000 6 -10.0780 1.00000 7 -9.6153 1.00000 8 -8.9385 1.00000 9 -8.8098 1.00000 10 -8.3254 1.00000 11 -8.3237 1.00000 12 -8.2622 1.00000 13 -7.6385 1.00000 14 -7.4605 1.00000 15 -7.4333 1.00000 16 -7.4266 1.00000 17 -7.3097 1.00000 18 -7.1499 1.00000 19 -7.1118 1.00000 20 -7.1047 1.00000 21 -7.1017 1.00000 22 -7.0817 1.00000 23 -7.0000 1.00000 24 -6.9182 1.00000 25 -6.9143 1.00000 26 -6.8628 1.00000 27 -6.7634 1.00000 28 -6.7608 1.00000 29 -6.7214 1.00000 30 -6.6936 1.00000 31 -6.6924 1.00000 32 -6.6032 1.00000 33 -6.5905 1.00000 34 -6.5638 1.00000 35 -6.4886 1.00000 36 -6.4778 1.00000 37 -6.4739 1.00000 38 -6.3759 1.00000 39 -6.3625 1.00000 40 -6.3606 1.00000 41 -6.3374 1.00000 42 -6.3326 1.00000 43 -6.2525 1.00000 44 -6.2235 1.00000 45 -6.2121 1.00000 46 -6.1937 1.00000 47 -6.1602 1.00000 48 -6.1151 1.00000 49 -6.0845 1.00000 50 -6.0443 1.00000 51 -6.0393 1.00000 52 -6.0184 1.00000 53 -6.0111 1.00000 54 -5.9966 1.00000 55 -5.9834 1.00000 56 -5.9757 1.00000 57 -5.9668 1.00000 58 -5.9584 1.00000 59 -5.9572 1.00000 60 -5.9476 1.00000 61 -5.9405 1.00000 62 -5.9372 1.00000 63 -5.8989 1.00000 64 -5.8673 1.00000 65 -5.8441 1.00000 66 -5.7949 1.00000 67 -5.7866 1.00000 68 -5.7542 1.00000 69 -5.7242 1.00000 70 -5.6906 1.00000 71 -5.6511 1.00000 72 -5.6101 1.00000 73 -5.5989 1.00000 74 -5.5953 1.00000 75 -5.5684 1.00000 76 -5.5366 1.00000 77 -5.5285 1.00000 78 -5.4068 1.00000 79 -5.3968 1.00000 80 -5.2954 1.00000 81 -5.2841 1.00000 82 -5.2325 1.00000 83 -5.2277 1.00000 84 -5.1815 1.00000 85 -5.1763 1.00000 86 -5.1578 1.00000 87 -5.0818 1.00000 88 -5.0712 1.00000 89 -5.0588 1.00000 90 -5.0524 1.00000 91 -5.0191 1.00000 92 -5.0124 1.00000 93 -4.9838 1.00000 94 -4.9794 1.00000 95 -4.9573 1.00000 96 -4.8960 1.00000 97 -4.8844 1.00000 98 -4.8627 1.00000 99 -4.8250 1.00000 100 -4.8215 1.00000 101 -4.7814 1.00000 102 -4.7719 1.00000 103 -4.7528 1.00000 104 -4.7471 1.00000 105 -4.7444 1.00000 106 -4.7112 1.00000 107 -4.7073 1.00000 108 -4.6326 1.00000 109 -4.6259 1.00000 110 -4.6042 1.00000 111 -4.5953 1.00000 112 -4.5620 1.00000 113 -4.5505 1.00000 114 -4.5134 1.00000 115 -4.5116 1.00000 116 -4.4721 1.00000 117 -4.3888 1.00000 118 -4.3752 1.00000 119 -4.3728 1.00000 120 -4.3312 1.00000 121 -4.3238 1.00000 122 -4.2622 1.00000 123 -4.2447 1.00000 124 -4.1884 1.00000 125 -4.1749 1.00000 126 -4.1710 1.00000 127 -4.1555 1.00000 128 -4.1351 1.00000 129 -4.1308 1.00000 130 -4.0950 1.00000 131 -4.0646 1.00000 132 -4.0606 1.00000 133 -4.0546 1.00000 134 -4.0427 1.00000 135 -4.0126 1.00000 136 -4.0039 1.00000 137 -3.9902 1.00000 138 -3.9828 1.00000 139 -3.9724 1.00000 140 -3.9582 1.00000 141 -3.9468 1.00000 142 -3.9250 1.00000 143 -3.8970 1.00000 144 -3.8772 1.00000 145 -3.8525 1.00000 146 -3.7772 1.00000 147 -3.7751 1.00000 148 -3.7690 1.00000 149 -3.7551 1.00000 150 -3.7517 1.00000 151 -3.7427 1.00000 152 -3.7212 1.00000 153 -3.6937 1.00000 154 -3.6743 1.00000 155 -3.6703 1.00000 156 -3.6550 1.00000 157 -3.6431 1.00000 158 -3.6237 1.00000 159 -3.6037 1.00000 160 -3.5920 1.00000 161 -3.5708 1.00000 162 -3.5688 1.00000 163 -3.5529 1.00000 164 -3.5470 1.00000 165 -3.5374 1.00000 166 -3.5267 1.00000 167 -3.5204 1.00000 168 -3.4943 1.00000 169 -3.4883 1.00000 170 -3.4501 1.00000 171 -3.4315 1.00000 172 -3.4228 1.00000 173 -3.4137 1.00000 174 -3.4065 1.00000 175 -3.3968 1.00000 176 -3.3843 1.00000 177 -3.3795 1.00000 178 -3.3564 1.00000 179 -3.3512 1.00000 180 -3.3397 1.00000 181 -3.3236 1.00000 182 -3.2864 1.00000 183 -3.2797 1.00000 184 -3.2672 1.00000 185 -3.2433 1.00000 186 -3.2296 1.00000 187 -3.2273 1.00000 188 -3.2164 1.00000 189 -3.1934 1.00000 190 -3.1900 1.00000 191 -3.1819 1.00000 192 -3.1718 1.00000 193 -3.1639 1.00000 194 -3.1571 1.00000 195 -3.1553 1.00000 196 -3.1499 1.00000 197 -3.1167 1.00000 198 -3.0952 1.00000 199 -3.0827 1.00000 200 -2.9949 1.00000 201 -2.9887 1.00000 202 -2.9764 1.00000 203 -2.9073 1.00000 204 -2.9003 1.00000 205 -2.8927 1.00000 206 -2.8752 1.00000 207 -2.8704 1.00000 208 -2.8431 1.00000 209 -2.7847 1.00000 210 -2.7749 1.00000 211 -2.7683 1.00000 212 -2.7601 1.00000 213 -2.7422 1.00000 214 -2.6527 1.00000 215 -2.6186 1.00000 216 -2.6032 1.00000 217 -2.5957 1.00000 218 -2.5948 1.00000 219 -2.5700 1.00000 220 -2.5490 1.00000 221 -2.4557 1.00000 222 -2.4421 1.00000 223 -2.4379 1.00000 224 -2.4308 1.00000 225 -2.4246 1.00000 226 -2.4209 1.00000 227 -2.4172 1.00000 228 -2.4030 1.00000 229 -2.3999 1.00000 230 -2.3909 1.00000 231 -2.3758 1.00000 232 -2.3549 1.00000 233 -2.3362 1.00000 234 -2.3149 1.00000 235 -2.3099 1.00000 236 -2.3016 1.00000 237 -2.2521 1.00000 238 -2.2272 1.00000 239 -2.2209 1.00000 240 -2.2091 1.00000 241 -2.1872 1.00000 242 -2.1670 1.00000 243 -2.1492 1.00000 244 -2.1264 1.00000 245 -2.0595 1.00000 246 -2.0446 1.00000 247 -2.0167 1.00000 248 -2.0077 1.00000 249 -1.9712 1.00000 250 -1.9677 1.00000 251 -1.9606 1.00000 252 -1.9407 1.00000 253 -1.8647 1.00000 254 -1.8624 1.00000 255 -1.8406 1.00000 256 -1.8252 1.00000 257 -1.7612 1.00000 258 -1.7588 1.00000 259 -1.6748 1.00000 260 -1.6693 1.00000 261 -1.6641 1.00000 262 -1.6369 1.00000 263 -1.6293 1.00000 264 -1.6150 1.00000 265 -1.6103 1.00000 266 -1.5668 1.00000 267 -1.5557 1.00000 268 -1.4859 1.00000 269 -1.4701 1.00000 270 -1.4569 1.00000 271 -1.4479 1.00000 272 -1.4459 1.00000 273 -1.4349 1.00000 274 -1.3990 1.00000 275 -1.3922 1.00000 276 -1.3766 1.00000 277 -1.3686 1.00000 278 -1.3622 1.00000 279 -1.3581 1.00000 280 -1.3484 1.00000 281 -1.3280 1.00000 282 -1.3146 1.00000 283 -1.3076 1.00000 284 -1.2835 1.00000 285 -1.2622 1.00000 286 -1.2478 1.00000 287 -1.2337 1.00000 288 -1.2128 1.00000 289 -1.1865 1.00000 290 -1.1573 1.00000 291 -1.1516 1.00000 292 -1.1143 1.00000 293 -1.1008 1.00000 294 -1.0923 1.00000 295 -1.0882 1.00000 296 -1.0806 1.00000 297 -1.0623 1.00000 298 -0.9362 1.00000 299 -0.9304 1.00000 300 -0.9041 1.00000 301 -0.8862 1.00000 302 -0.8750 1.00000 303 -0.8714 1.00000 304 -0.8371 1.00000 305 -0.8252 1.00000 306 -0.8078 1.00000 307 -0.7688 1.00000 308 -0.7555 1.00000 309 -0.7356 1.00000 310 -0.7124 1.00000 311 -0.6920 1.00000 312 -0.6894 1.00000 313 -0.6708 1.00000 314 -0.6406 1.00000 315 -0.6272 1.00000 316 -0.6217 1.00000 317 -0.5819 1.00000 318 -0.5753 1.00000 319 -0.5680 1.00000 320 -0.5600 1.00000 321 -0.5146 1.00000 322 -0.5078 1.00000 323 -0.4752 1.00000 324 -0.4728 1.00000 325 -0.4544 1.00000 326 -0.4510 1.00000 327 -0.4447 1.00000 328 -0.4320 1.00001 329 -0.4229 1.00003 330 -0.3943 1.00066 331 -0.3907 1.00093 332 -0.3812 1.00213 333 -0.3781 1.00273 334 -0.3642 1.00749 335 -0.3593 1.01022 336 -0.3299 1.03391 337 -0.2643 0.51792 338 -0.2510 0.29985 339 -0.2406 0.15753 340 -0.2384 0.13223 341 -0.1968 -0.03403 342 -0.1879 -0.02737 343 -0.1805 -0.02054 344 -0.1780 -0.01839 345 -0.1731 -0.01435 346 -0.1665 -0.00983 347 -0.1460 -0.00225 348 -0.1429 -0.00174 349 -0.0172 -0.00000 350 0.0051 -0.00000 351 0.0158 -0.00000 352 0.0339 -0.00000 353 0.0392 -0.00000 354 0.0665 -0.00000 355 0.0738 -0.00000 356 0.0867 -0.00000 357 0.2811 -0.00000 358 0.3993 -0.00000 359 0.4148 -0.00000 360 0.4164 -0.00000 361 0.5025 -0.00000 362 0.5450 -0.00000 363 0.5951 -0.00000 364 0.6055 -0.00000 365 0.6703 -0.00000 366 1.2212 0.00000 367 1.3526 0.00000 368 1.3622 0.00000 369 1.4357 0.00000 370 1.5077 0.00000 371 1.6147 0.00000 372 1.6670 0.00000 373 1.7217 0.00000 374 1.7260 0.00000 375 1.8260 0.00000 376 1.9078 0.00000 377 2.0450 0.00000 378 2.0519 0.00000 379 2.2276 0.00000 380 2.2366 0.00000 381 2.6651 0.00000 382 2.7134 0.00000 383 2.7335 0.00000 384 2.7595 0.00000 385 2.9197 0.00000 386 2.9985 0.00000 387 3.2650 0.00000 388 3.2721 0.00000 389 3.2974 0.00000 390 3.3110 0.00000 391 3.5431 0.00000 392 3.7523 0.00000 393 3.8242 0.00000 394 3.9117 0.00000 395 3.9454 0.00000 396 4.0043 0.00000 397 4.0442 0.00000 398 4.0574 0.00000 399 4.2076 0.00000 400 4.2299 0.00000 401 4.8289 0.00000 402 4.9802 0.00000 403 5.0040 0.00000 404 5.0125 0.00000 405 5.1775 0.00000 406 5.2031 0.00000 407 5.3345 0.00000 408 5.3631 0.00000 409 5.3973 0.00000 410 5.4064 0.00000 411 5.4604 0.00000 412 5.5423 0.00000 413 5.6537 0.00000 414 5.6945 0.00000 415 5.7291 0.00000 416 5.7799 0.00000 417 5.8665 0.00000 418 5.8958 0.00000 419 5.9272 0.00000 420 5.9345 0.00000 421 5.9379 0.00000 422 5.9543 0.00000 423 5.9593 0.00000 424 6.0059 0.00000 425 6.0471 0.00000 426 6.0716 0.00000 427 6.1434 0.00000 428 6.2744 0.00000 429 6.4192 0.00000 430 6.4767 0.00000 431 6.5221 0.00000 432 6.5513 0.00000 433 6.6391 0.00000 434 6.6856 0.00000 435 6.7073 0.00000 436 6.7265 0.00000 437 6.7466 0.00000 438 6.7824 0.00000 439 6.8159 0.00000 440 6.8744 0.00000 441 6.8858 0.00000 442 6.8995 0.00000 443 6.9812 0.00000 444 7.0095 0.00000 445 7.0541 0.00000 446 7.1496 0.00000 447 7.2244 0.00000 448 7.3233 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5506 1.00000 2 -21.2740 1.00000 3 -21.0047 1.00000 4 -20.4450 1.00000 5 -12.8274 1.00000 6 -10.0778 1.00000 7 -9.1578 1.00000 8 -9.1491 1.00000 9 -9.1463 1.00000 10 -8.8109 1.00000 11 -7.8445 1.00000 12 -7.8115 1.00000 13 -7.8055 1.00000 14 -7.4635 1.00000 15 -7.4533 1.00000 16 -7.4502 1.00000 17 -7.4259 1.00000 18 -7.0379 1.00000 19 -6.9877 1.00000 20 -6.9810 1.00000 21 -6.9778 1.00000 22 -6.9729 1.00000 23 -6.9695 1.00000 24 -6.9671 1.00000 25 -6.7305 1.00000 26 -6.6968 1.00000 27 -6.6904 1.00000 28 -6.6832 1.00000 29 -6.6806 1.00000 30 -6.6770 1.00000 31 -6.6239 1.00000 32 -6.6186 1.00000 33 -6.6137 1.00000 34 -6.6129 1.00000 35 -6.6079 1.00000 36 -6.6052 1.00000 37 -6.4983 1.00000 38 -6.4755 1.00000 39 -6.4682 1.00000 40 -6.4648 1.00000 41 -6.4595 1.00000 42 -6.4565 1.00000 43 -6.4174 1.00000 44 -6.4156 1.00000 45 -6.4074 1.00000 46 -6.1956 1.00000 47 -6.1730 1.00000 48 -6.1703 1.00000 49 -6.1675 1.00000 50 -6.1641 1.00000 51 -6.1623 1.00000 52 -6.1103 1.00000 53 -6.0501 1.00000 54 -6.0412 1.00000 55 -6.0378 1.00000 56 -5.9772 1.00000 57 -5.9748 1.00000 58 -5.9696 1.00000 59 -5.9664 1.00000 60 -5.9656 1.00000 61 -5.9047 1.00000 62 -5.8007 1.00000 63 -5.6913 1.00000 64 -5.6867 1.00000 65 -5.6728 1.00000 66 -5.6715 1.00000 67 -5.6687 1.00000 68 -5.6658 1.00000 69 -5.6600 1.00000 70 -5.6560 1.00000 71 -5.6474 1.00000 72 -5.6270 1.00000 73 -5.6237 1.00000 74 -5.5825 1.00000 75 -5.5342 1.00000 76 -5.5273 1.00000 77 -5.5246 1.00000 78 -5.5207 1.00000 79 -5.5177 1.00000 80 -5.5013 1.00000 81 -5.4022 1.00000 82 -5.3978 1.00000 83 -5.3815 1.00000 84 -5.1871 1.00000 85 -5.1797 1.00000 86 -5.1745 1.00000 87 -5.0764 1.00000 88 -5.0548 1.00000 89 -5.0496 1.00000 90 -5.0470 1.00000 91 -5.0446 1.00000 92 -5.0393 1.00000 93 -5.0257 1.00000 94 -5.0227 1.00000 95 -5.0165 1.00000 96 -5.0126 1.00000 97 -4.9984 1.00000 98 -4.9064 1.00000 99 -4.9031 1.00000 100 -4.9002 1.00000 101 -4.8610 1.00000 102 -4.7945 1.00000 103 -4.7171 1.00000 104 -4.7134 1.00000 105 -4.7069 1.00000 106 -4.6988 1.00000 107 -4.6981 1.00000 108 -4.6880 1.00000 109 -4.6751 1.00000 110 -4.5656 1.00000 111 -4.5568 1.00000 112 -4.5553 1.00000 113 -4.4441 1.00000 114 -4.4369 1.00000 115 -4.4186 1.00000 116 -4.3475 1.00000 117 -4.3386 1.00000 118 -4.3346 1.00000 119 -4.3305 1.00000 120 -4.3215 1.00000 121 -4.3198 1.00000 122 -4.3131 1.00000 123 -4.3115 1.00000 124 -4.3063 1.00000 125 -4.3024 1.00000 126 -4.3007 1.00000 127 -4.2836 1.00000 128 -4.0810 1.00000 129 -4.0489 1.00000 130 -4.0335 1.00000 131 -4.0314 1.00000 132 -4.0086 1.00000 133 -3.9995 1.00000 134 -3.9959 1.00000 135 -3.9922 1.00000 136 -3.9725 1.00000 137 -3.9521 1.00000 138 -3.9426 1.00000 139 -3.9267 1.00000 140 -3.8775 1.00000 141 -3.8710 1.00000 142 -3.8521 1.00000 143 -3.8480 1.00000 144 -3.8397 1.00000 145 -3.8353 1.00000 146 -3.7805 1.00000 147 -3.7668 1.00000 148 -3.7580 1.00000 149 -3.7495 1.00000 150 -3.7481 1.00000 151 -3.7404 1.00000 152 -3.7383 1.00000 153 -3.7268 1.00000 154 -3.7138 1.00000 155 -3.6984 1.00000 156 -3.6890 1.00000 157 -3.6797 1.00000 158 -3.6741 1.00000 159 -3.6588 1.00000 160 -3.6478 1.00000 161 -3.6304 1.00000 162 -3.6033 1.00000 163 -3.6002 1.00000 164 -3.5747 1.00000 165 -3.5495 1.00000 166 -3.5405 1.00000 167 -3.5074 1.00000 168 -3.4736 1.00000 169 -3.4689 1.00000 170 -3.4642 1.00000 171 -3.4571 1.00000 172 -3.4526 1.00000 173 -3.4482 1.00000 174 -3.4424 1.00000 175 -3.4397 1.00000 176 -3.4269 1.00000 177 -3.4113 1.00000 178 -3.4031 1.00000 179 -3.3799 1.00000 180 -3.3724 1.00000 181 -3.3707 1.00000 182 -3.3608 1.00000 183 -3.3397 1.00000 184 -3.3256 1.00000 185 -3.3128 1.00000 186 -3.3036 1.00000 187 -3.2867 1.00000 188 -3.2752 1.00000 189 -3.2602 1.00000 190 -3.2165 1.00000 191 -3.2085 1.00000 192 -3.1560 1.00000 193 -3.1429 1.00000 194 -3.1370 1.00000 195 -3.1318 1.00000 196 -3.1124 1.00000 197 -3.0375 1.00000 198 -3.0323 1.00000 199 -3.0156 1.00000 200 -3.0085 1.00000 201 -3.0000 1.00000 202 -2.9737 1.00000 203 -2.9503 1.00000 204 -2.9411 1.00000 205 -2.9117 1.00000 206 -2.8690 1.00000 207 -2.8366 1.00000 208 -2.8334 1.00000 209 -2.7479 1.00000 210 -2.7245 1.00000 211 -2.7134 1.00000 212 -2.6371 1.00000 213 -2.4842 1.00000 214 -2.4724 1.00000 215 -2.4543 1.00000 216 -2.4027 1.00000 217 -2.3892 1.00000 218 -2.3809 1.00000 219 -2.3776 1.00000 220 -2.3713 1.00000 221 -2.3694 1.00000 222 -2.3479 1.00000 223 -2.3421 1.00000 224 -2.3356 1.00000 225 -2.3278 1.00000 226 -2.2926 1.00000 227 -2.2854 1.00000 228 -2.2696 1.00000 229 -2.2604 1.00000 230 -2.2409 1.00000 231 -2.2306 1.00000 232 -2.2236 1.00000 233 -2.2212 1.00000 234 -2.2178 1.00000 235 -2.2086 1.00000 236 -2.1961 1.00000 237 -2.1906 1.00000 238 -2.1796 1.00000 239 -2.1118 1.00000 240 -2.1069 1.00000 241 -2.0984 1.00000 242 -2.0947 1.00000 243 -2.0864 1.00000 244 -2.0829 1.00000 245 -2.0706 1.00000 246 -2.0469 1.00000 247 -1.9827 1.00000 248 -1.9673 1.00000 249 -1.9609 1.00000 250 -1.9545 1.00000 251 -1.9493 1.00000 252 -1.9424 1.00000 253 -1.9362 1.00000 254 -1.9274 1.00000 255 -1.9174 1.00000 256 -1.9076 1.00000 257 -1.8959 1.00000 258 -1.8661 1.00000 259 -1.8606 1.00000 260 -1.8542 1.00000 261 -1.8299 1.00000 262 -1.6350 1.00000 263 -1.6262 1.00000 264 -1.5663 1.00000 265 -1.5263 1.00000 266 -1.5117 1.00000 267 -1.5041 1.00000 268 -1.4633 1.00000 269 -1.4585 1.00000 270 -1.4526 1.00000 271 -1.4497 1.00000 272 -1.4477 1.00000 273 -1.4245 1.00000 274 -1.3537 1.00000 275 -1.3514 1.00000 276 -1.3332 1.00000 277 -1.2528 1.00000 278 -1.2474 1.00000 279 -1.2441 1.00000 280 -1.2387 1.00000 281 -1.2361 1.00000 282 -1.2318 1.00000 283 -1.2209 1.00000 284 -1.2107 1.00000 285 -1.1824 1.00000 286 -1.1205 1.00000 287 -1.1055 1.00000 288 -1.0933 1.00000 289 -1.0873 1.00000 290 -1.0826 1.00000 291 -1.0797 1.00000 292 -1.0755 1.00000 293 -1.0731 1.00000 294 -1.0676 1.00000 295 -1.0651 1.00000 296 -1.0590 1.00000 297 -1.0426 1.00000 298 -1.0400 1.00000 299 -1.0347 1.00000 300 -1.0236 1.00000 301 -0.9782 1.00000 302 -0.9693 1.00000 303 -0.9337 1.00000 304 -0.8718 1.00000 305 -0.7933 1.00000 306 -0.7855 1.00000 307 -0.7815 1.00000 308 -0.7738 1.00000 309 -0.7696 1.00000 310 -0.7491 1.00000 311 -0.6726 1.00000 312 -0.6707 1.00000 313 -0.6639 1.00000 314 -0.6039 1.00000 315 -0.5976 1.00000 316 -0.5933 1.00000 317 -0.5923 1.00000 318 -0.5851 1.00000 319 -0.5742 1.00000 320 -0.5613 1.00000 321 -0.5515 1.00000 322 -0.5477 1.00000 323 -0.5045 1.00000 324 -0.4947 1.00000 325 -0.4923 1.00000 326 -0.4904 1.00000 327 -0.4810 1.00000 328 -0.4780 1.00000 329 -0.4486 1.00000 330 -0.4434 1.00000 331 -0.4396 1.00000 332 -0.4344 1.00001 333 -0.4304 1.00001 334 -0.4281 1.00002 335 -0.4252 1.00002 336 -0.4221 1.00003 337 -0.4173 1.00006 338 -0.4111 1.00012 339 -0.4060 1.00020 340 -0.4019 1.00031 341 -0.3859 1.00142 342 -0.3698 1.00512 343 -0.3004 0.97389 344 -0.1547 -0.00443 345 -0.1513 -0.00344 346 -0.1465 -0.00234 347 -0.1402 -0.00138 348 -0.1329 -0.00071 349 -0.1226 -0.00026 350 -0.0966 -0.00001 351 -0.0924 -0.00001 352 -0.0832 -0.00000 353 0.1872 -0.00000 354 0.1924 -0.00000 355 0.2013 -0.00000 356 0.2040 -0.00000 357 0.2066 -0.00000 358 0.2100 -0.00000 359 0.4149 -0.00000 360 0.4220 -0.00000 361 0.4289 -0.00000 362 0.4322 -0.00000 363 0.4372 -0.00000 364 0.4398 -0.00000 365 0.5332 -0.00000 366 0.5522 -0.00000 367 0.5922 -0.00000 368 0.9538 -0.00000 369 0.9784 -0.00000 370 1.0585 -0.00000 371 1.4379 0.00000 372 1.4471 0.00000 373 1.4705 0.00000 374 1.4796 0.00000 375 1.4966 0.00000 376 1.5859 0.00000 377 2.4793 0.00000 378 2.5243 0.00000 379 2.5736 0.00000 380 2.6230 0.00000 381 2.6467 0.00000 382 2.7383 0.00000 383 3.0360 0.00000 384 3.0437 0.00000 385 3.0505 0.00000 386 3.4409 0.00000 387 3.5136 0.00000 388 3.5231 0.00000 389 3.5548 0.00000 390 3.7065 0.00000 391 3.7483 0.00000 392 3.7633 0.00000 393 3.7802 0.00000 394 3.8210 0.00000 395 3.9244 0.00000 396 3.9774 0.00000 397 4.0040 0.00000 398 4.0256 0.00000 399 4.3810 0.00000 400 4.3887 0.00000 401 4.4203 0.00000 402 4.6470 0.00000 403 4.6869 0.00000 404 4.6943 0.00000 405 4.7870 0.00000 406 5.0530 0.00000 407 5.2196 0.00000 408 5.3040 0.00000 409 5.3521 0.00000 410 5.4152 0.00000 411 5.4806 0.00000 412 5.5271 0.00000 413 5.7109 0.00000 414 5.7231 0.00000 415 5.7511 0.00000 416 5.7958 0.00000 417 5.8254 0.00000 418 5.8443 0.00000 419 5.9465 0.00000 420 5.9736 0.00000 421 5.9932 0.00000 422 6.0216 0.00000 423 6.1235 0.00000 424 6.2524 0.00000 425 6.2845 0.00000 426 6.3151 0.00000 427 6.3830 0.00000 428 6.3944 0.00000 429 6.4186 0.00000 430 6.4381 0.00000 431 6.4588 0.00000 432 6.5068 0.00000 433 6.5851 0.00000 434 6.5934 0.00000 435 6.6196 0.00000 436 6.6686 0.00000 437 6.7027 0.00000 438 6.8245 0.00000 439 6.8787 0.00000 440 6.9430 0.00000 441 6.9582 0.00000 442 6.9831 0.00000 443 7.2298 0.00000 444 7.3238 0.00000 445 7.3498 0.00000 446 7.4361 0.00000 447 7.4916 0.00000 448 7.5925 0.00000 Fermi energy: -0.2632175126 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5506 1.00000 2 -21.2739 1.00000 3 -21.0048 1.00000 4 -20.4450 1.00000 5 -12.8275 1.00000 6 -10.0787 1.00000 7 -9.8581 1.00000 8 -8.8123 1.00000 9 -8.5015 1.00000 10 -8.0285 1.00000 11 -8.0210 1.00000 12 -8.0193 1.00000 13 -8.0179 1.00000 14 -8.0166 1.00000 15 -8.0107 1.00000 16 -7.5094 1.00000 17 -7.3552 1.00000 18 -7.3234 1.00000 19 -7.0990 1.00000 20 -7.0912 1.00000 21 -7.0854 1.00000 22 -7.0401 1.00000 23 -6.9498 1.00000 24 -6.9481 1.00000 25 -6.9447 1.00000 26 -6.9336 1.00000 27 -6.9293 1.00000 28 -6.9244 1.00000 29 -6.9234 1.00000 30 -6.9213 1.00000 31 -6.9173 1.00000 32 -6.4907 1.00000 33 -6.4856 1.00000 34 -6.4843 1.00000 35 -6.3220 1.00000 36 -6.1892 1.00000 37 -6.1883 1.00000 38 -6.1827 1.00000 39 -6.1799 1.00000 40 -6.1783 1.00000 41 -6.1774 1.00000 42 -6.1750 1.00000 43 -6.1746 1.00000 44 -6.1726 1.00000 45 -6.1705 1.00000 46 -6.1695 1.00000 47 -6.1646 1.00000 48 -6.1619 1.00000 49 -6.1592 1.00000 50 -6.1000 1.00000 51 -6.0801 1.00000 52 -6.0766 1.00000 53 -6.0338 1.00000 54 -6.0223 1.00000 55 -6.0183 1.00000 56 -6.0111 1.00000 57 -6.0086 1.00000 58 -6.0061 1.00000 59 -5.9735 1.00000 60 -5.8687 1.00000 61 -5.8269 1.00000 62 -5.8216 1.00000 63 -5.8193 1.00000 64 -5.8069 1.00000 65 -5.7966 1.00000 66 -5.7053 1.00000 67 -5.6972 1.00000 68 -5.6958 1.00000 69 -5.6928 1.00000 70 -5.6868 1.00000 71 -5.6844 1.00000 72 -5.6333 1.00000 73 -5.3541 1.00000 74 -5.3468 1.00000 75 -5.3441 1.00000 76 -5.3426 1.00000 77 -5.3398 1.00000 78 -5.3302 1.00000 79 -5.2596 1.00000 80 -5.2462 1.00000 81 -5.2318 1.00000 82 -5.1948 1.00000 83 -5.1876 1.00000 84 -5.1806 1.00000 85 -5.1800 1.00000 86 -5.1745 1.00000 87 -5.1724 1.00000 88 -5.1463 1.00000 89 -5.1411 1.00000 90 -5.1405 1.00000 91 -5.1366 1.00000 92 -5.1343 1.00000 93 -5.1295 1.00000 94 -4.8851 1.00000 95 -4.7490 1.00000 96 -4.7448 1.00000 97 -4.7292 1.00000 98 -4.7250 1.00000 99 -4.7224 1.00000 100 -4.7186 1.00000 101 -4.6846 1.00000 102 -4.6809 1.00000 103 -4.6795 1.00000 104 -4.6753 1.00000 105 -4.6707 1.00000 106 -4.6696 1.00000 107 -4.6692 1.00000 108 -4.6655 1.00000 109 -4.6621 1.00000 110 -4.6620 1.00000 111 -4.6577 1.00000 112 -4.6363 1.00000 113 -4.5491 1.00000 114 -4.5441 1.00000 115 -4.5399 1.00000 116 -4.5366 1.00000 117 -4.5333 1.00000 118 -4.5280 1.00000 119 -4.2910 1.00000 120 -4.2591 1.00000 121 -4.2574 1.00000 122 -4.2503 1.00000 123 -4.2461 1.00000 124 -4.2397 1.00000 125 -4.2336 1.00000 126 -4.2317 1.00000 127 -4.2244 1.00000 128 -4.1735 1.00000 129 -4.1679 1.00000 130 -4.1506 1.00000 131 -4.1242 1.00000 132 -4.1132 1.00000 133 -4.1031 1.00000 134 -4.0890 1.00000 135 -4.0869 1.00000 136 -4.0836 1.00000 137 -4.0808 1.00000 138 -3.9898 1.00000 139 -3.9550 1.00000 140 -3.9502 1.00000 141 -3.9486 1.00000 142 -3.9428 1.00000 143 -3.9377 1.00000 144 -3.9291 1.00000 145 -3.9249 1.00000 146 -3.9201 1.00000 147 -3.8990 1.00000 148 -3.8142 1.00000 149 -3.8113 1.00000 150 -3.7334 1.00000 151 -3.7178 1.00000 152 -3.7147 1.00000 153 -3.7095 1.00000 154 -3.7055 1.00000 155 -3.6981 1.00000 156 -3.6354 1.00000 157 -3.6222 1.00000 158 -3.6088 1.00000 159 -3.5968 1.00000 160 -3.4765 1.00000 161 -3.4641 1.00000 162 -3.4576 1.00000 163 -3.4553 1.00000 164 -3.4513 1.00000 165 -3.4477 1.00000 166 -3.4152 1.00000 167 -3.3607 1.00000 168 -3.3543 1.00000 169 -3.3534 1.00000 170 -3.3435 1.00000 171 -3.3374 1.00000 172 -3.3336 1.00000 173 -3.3306 1.00000 174 -3.3081 1.00000 175 -3.2948 1.00000 176 -3.2894 1.00000 177 -3.2781 1.00000 178 -3.2688 1.00000 179 -3.2663 1.00000 180 -3.2637 1.00000 181 -3.2602 1.00000 182 -3.2583 1.00000 183 -3.2546 1.00000 184 -3.2513 1.00000 185 -3.2476 1.00000 186 -3.2451 1.00000 187 -3.2434 1.00000 188 -3.2419 1.00000 189 -3.2374 1.00000 190 -3.2340 1.00000 191 -3.2302 1.00000 192 -3.2271 1.00000 193 -3.2219 1.00000 194 -3.2188 1.00000 195 -3.1343 1.00000 196 -3.1266 1.00000 197 -3.1224 1.00000 198 -3.1143 1.00000 199 -3.1126 1.00000 200 -3.0956 1.00000 201 -3.0728 1.00000 202 -3.0697 1.00000 203 -3.0564 1.00000 204 -3.0492 1.00000 205 -3.0429 1.00000 206 -3.0248 1.00000 207 -2.9967 1.00000 208 -2.9741 1.00000 209 -2.9629 1.00000 210 -2.9543 1.00000 211 -2.9459 1.00000 212 -2.9397 1.00000 213 -2.9266 1.00000 214 -2.9260 1.00000 215 -2.8916 1.00000 216 -2.8064 1.00000 217 -2.6003 1.00000 218 -2.5615 1.00000 219 -2.5560 1.00000 220 -2.5488 1.00000 221 -2.5457 1.00000 222 -2.5397 1.00000 223 -2.5358 1.00000 224 -2.4949 1.00000 225 -2.4932 1.00000 226 -2.4862 1.00000 227 -2.4848 1.00000 228 -2.4796 1.00000 229 -2.4730 1.00000 230 -2.4281 1.00000 231 -2.4219 1.00000 232 -2.4151 1.00000 233 -2.3735 1.00000 234 -2.3661 1.00000 235 -2.3544 1.00000 236 -2.2861 1.00000 237 -2.2808 1.00000 238 -2.2799 1.00000 239 -2.2727 1.00000 240 -2.2688 1.00000 241 -2.2610 1.00000 242 -2.2498 1.00000 243 -2.1990 1.00000 244 -2.1927 1.00000 245 -2.1902 1.00000 246 -2.1804 1.00000 247 -2.1347 1.00000 248 -2.0576 1.00000 249 -1.9168 1.00000 250 -1.9014 1.00000 251 -1.8985 1.00000 252 -1.8849 1.00000 253 -1.8827 1.00000 254 -1.8813 1.00000 255 -1.8547 1.00000 256 -1.8263 1.00000 257 -1.8245 1.00000 258 -1.8179 1.00000 259 -1.8073 1.00000 260 -1.8049 1.00000 261 -1.8023 1.00000 262 -1.8011 1.00000 263 -1.7825 1.00000 264 -1.7772 1.00000 265 -1.7731 1.00000 266 -1.7716 1.00000 267 -1.7701 1.00000 268 -1.7616 1.00000 269 -1.6103 1.00000 270 -1.6045 1.00000 271 -1.6006 1.00000 272 -1.5922 1.00000 273 -1.5844 1.00000 274 -1.5800 1.00000 275 -1.5493 1.00000 276 -1.5382 1.00000 277 -1.5346 1.00000 278 -1.5328 1.00000 279 -1.5225 1.00000 280 -1.5031 1.00000 281 -1.4911 1.00000 282 -1.4822 1.00000 283 -1.4770 1.00000 284 -1.4690 1.00000 285 -1.4634 1.00000 286 -1.4489 1.00000 287 -1.4347 1.00000 288 -1.3397 1.00000 289 -1.3292 1.00000 290 -1.3229 1.00000 291 -1.3181 1.00000 292 -1.3101 1.00000 293 -1.3058 1.00000 294 -1.2957 1.00000 295 -1.2115 1.00000 296 -1.2068 1.00000 297 -1.2008 1.00000 298 -1.0363 1.00000 299 -1.0109 1.00000 300 -1.0008 1.00000 301 -0.8131 1.00000 302 -0.8019 1.00000 303 -0.7990 1.00000 304 -0.7955 1.00000 305 -0.7912 1.00000 306 -0.7899 1.00000 307 -0.7332 1.00000 308 -0.7281 1.00000 309 -0.6665 1.00000 310 -0.6153 1.00000 311 -0.6059 1.00000 312 -0.5986 1.00000 313 -0.5936 1.00000 314 -0.5786 1.00000 315 -0.5371 1.00000 316 -0.4827 1.00000 317 -0.4719 1.00000 318 -0.4358 1.00001 319 -0.3975 1.00048 320 -0.3949 1.00063 321 -0.3916 1.00085 322 -0.2959 0.94258 323 -0.2730 0.66282 324 -0.2394 0.14313 325 -0.2351 0.09782 326 -0.2300 0.05296 327 -0.2273 0.03382 328 -0.2264 0.02808 329 -0.2229 0.00829 330 -0.2190 -0.00869 331 -0.2168 -0.01604 332 -0.2087 -0.03215 333 -0.2070 -0.03368 334 -0.2024 -0.03545 335 -0.1911 -0.03013 336 -0.1621 -0.00744 337 -0.1605 -0.00667 338 -0.1549 -0.00451 339 -0.0306 -0.00000 340 -0.0108 -0.00000 341 0.0038 -0.00000 342 0.0068 -0.00000 343 0.0167 -0.00000 344 0.0199 -0.00000 345 0.0209 -0.00000 346 0.0256 -0.00000 347 0.0319 -0.00000 348 0.0364 -0.00000 349 0.0414 -0.00000 350 0.0419 -0.00000 351 0.0496 -0.00000 352 0.0540 -0.00000 353 0.1506 -0.00000 354 0.3189 -0.00000 355 0.3236 -0.00000 356 0.3279 -0.00000 357 0.3504 -0.00000 358 0.3506 -0.00000 359 0.3534 -0.00000 360 0.4226 -0.00000 361 0.6770 -0.00000 362 0.6974 -0.00000 363 0.7352 -0.00000 364 1.8029 0.00000 365 1.8054 0.00000 366 1.8079 0.00000 367 1.8085 0.00000 368 1.8095 0.00000 369 1.8109 0.00000 370 2.0282 0.00000 371 2.0607 0.00000 372 2.1049 0.00000 373 2.1179 0.00000 374 2.1238 0.00000 375 2.1329 0.00000 376 2.1452 0.00000 377 2.1718 0.00000 378 2.2471 0.00000 379 2.3249 0.00000 380 2.3351 0.00000 381 2.3418 0.00000 382 2.3452 0.00000 383 2.3521 0.00000 384 2.4131 0.00000 385 2.4696 0.00000 386 2.4774 0.00000 387 2.4983 0.00000 388 2.8096 0.00000 389 2.8153 0.00000 390 2.8297 0.00000 391 3.3179 0.00000 392 3.4235 0.00000 393 3.4395 0.00000 394 3.4573 0.00000 395 3.4869 0.00000 396 3.5270 0.00000 397 3.7530 0.00000 398 4.2848 0.00000 399 4.3957 0.00000 400 4.4350 0.00000 401 4.4456 0.00000 402 4.4752 0.00000 403 4.5292 0.00000 404 4.8446 0.00000 405 4.9488 0.00000 406 5.2110 0.00000 407 5.2491 0.00000 408 5.2850 0.00000 409 5.3104 0.00000 410 5.3359 0.00000 411 5.3555 0.00000 412 5.3967 0.00000 413 5.5949 0.00000 414 5.6717 0.00000 415 5.7392 0.00000 416 5.7776 0.00000 417 5.8212 0.00000 418 5.8604 0.00000 419 5.8944 0.00000 420 5.8982 0.00000 421 5.9911 0.00000 422 6.1862 0.00000 423 6.2557 0.00000 424 6.3285 0.00000 425 6.3678 0.00000 426 6.3843 0.00000 427 6.4036 0.00000 428 6.4326 0.00000 429 6.4969 0.00000 430 6.5474 0.00000 431 6.7494 0.00000 432 6.7771 0.00000 433 6.8494 0.00000 434 6.8828 0.00000 435 6.9109 0.00000 436 7.0125 0.00000 437 7.0671 0.00000 438 7.0990 0.00000 439 7.1279 0.00000 440 7.2098 0.00000 441 7.2877 0.00000 442 7.3359 0.00000 443 7.3789 0.00000 444 7.4036 0.00000 445 7.4120 0.00000 446 7.4417 0.00000 447 7.4929 0.00000 448 7.5268 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.5505 1.00000 2 -21.2739 1.00000 3 -21.0046 1.00000 4 -20.4450 1.00000 5 -12.8274 1.00000 6 -10.0779 1.00000 7 -9.6152 1.00000 8 -8.9364 1.00000 9 -8.8119 1.00000 10 -8.3267 1.00000 11 -8.3228 1.00000 12 -8.2622 1.00000 13 -7.6366 1.00000 14 -7.4657 1.00000 15 -7.4345 1.00000 16 -7.4291 1.00000 17 -7.3069 1.00000 18 -7.1481 1.00000 19 -7.1100 1.00000 20 -7.1003 1.00000 21 -7.0890 1.00000 22 -7.0859 1.00000 23 -7.0018 1.00000 24 -6.9203 1.00000 25 -6.9162 1.00000 26 -6.8635 1.00000 27 -6.7634 1.00000 28 -6.7606 1.00000 29 -6.7259 1.00000 30 -6.6955 1.00000 31 -6.6933 1.00000 32 -6.5969 1.00000 33 -6.5900 1.00000 34 -6.5670 1.00000 35 -6.4871 1.00000 36 -6.4804 1.00000 37 -6.4724 1.00000 38 -6.3772 1.00000 39 -6.3635 1.00000 40 -6.3605 1.00000 41 -6.3379 1.00000 42 -6.3314 1.00000 43 -6.2667 1.00000 44 -6.2248 1.00000 45 -6.2151 1.00000 46 -6.1897 1.00000 47 -6.1395 1.00000 48 -6.1151 1.00000 49 -6.0690 1.00000 50 -6.0481 1.00000 51 -6.0451 1.00000 52 -6.0209 1.00000 53 -6.0148 1.00000 54 -5.9983 1.00000 55 -5.9926 1.00000 56 -5.9744 1.00000 57 -5.9674 1.00000 58 -5.9594 1.00000 59 -5.9557 1.00000 60 -5.9466 1.00000 61 -5.9417 1.00000 62 -5.9375 1.00000 63 -5.8743 1.00000 64 -5.8683 1.00000 65 -5.8527 1.00000 66 -5.8001 1.00000 67 -5.7840 1.00000 68 -5.7729 1.00000 69 -5.7142 1.00000 70 -5.6886 1.00000 71 -5.6508 1.00000 72 -5.6113 1.00000 73 -5.5999 1.00000 74 -5.5947 1.00000 75 -5.5770 1.00000 76 -5.5327 1.00000 77 -5.5278 1.00000 78 -5.4095 1.00000 79 -5.4023 1.00000 80 -5.2974 1.00000 81 -5.2884 1.00000 82 -5.2310 1.00000 83 -5.2267 1.00000 84 -5.1873 1.00000 85 -5.1686 1.00000 86 -5.1567 1.00000 87 -5.0809 1.00000 88 -5.0766 1.00000 89 -5.0569 1.00000 90 -5.0490 1.00000 91 -5.0211 1.00000 92 -5.0077 1.00000 93 -4.9961 1.00000 94 -4.9741 1.00000 95 -4.9453 1.00000 96 -4.8964 1.00000 97 -4.8848 1.00000 98 -4.8681 1.00000 99 -4.8261 1.00000 100 -4.8195 1.00000 101 -4.7866 1.00000 102 -4.7757 1.00000 103 -4.7570 1.00000 104 -4.7468 1.00000 105 -4.7421 1.00000 106 -4.7089 1.00000 107 -4.7022 1.00000 108 -4.6346 1.00000 109 -4.6258 1.00000 110 -4.5960 1.00000 111 -4.5848 1.00000 112 -4.5664 1.00000 113 -4.5589 1.00000 114 -4.5129 1.00000 115 -4.5100 1.00000 116 -4.4742 1.00000 117 -4.3754 1.00000 118 -4.3719 1.00000 119 -4.3586 1.00000 120 -4.3364 1.00000 121 -4.3265 1.00000 122 -4.2757 1.00000 123 -4.2627 1.00000 124 -4.1862 1.00000 125 -4.1800 1.00000 126 -4.1736 1.00000 127 -4.1614 1.00000 128 -4.1357 1.00000 129 -4.1291 1.00000 130 -4.0898 1.00000 131 -4.0778 1.00000 132 -4.0653 1.00000 133 -4.0602 1.00000 134 -4.0448 1.00000 135 -4.0306 1.00000 136 -3.9982 1.00000 137 -3.9902 1.00000 138 -3.9753 1.00000 139 -3.9636 1.00000 140 -3.9469 1.00000 141 -3.9369 1.00000 142 -3.9269 1.00000 143 -3.8945 1.00000 144 -3.8831 1.00000 145 -3.8574 1.00000 146 -3.7836 1.00000 147 -3.7732 1.00000 148 -3.7662 1.00000 149 -3.7606 1.00000 150 -3.7552 1.00000 151 -3.7437 1.00000 152 -3.7237 1.00000 153 -3.7029 1.00000 154 -3.6763 1.00000 155 -3.6660 1.00000 156 -3.6516 1.00000 157 -3.6330 1.00000 158 -3.6224 1.00000 159 -3.6040 1.00000 160 -3.5883 1.00000 161 -3.5590 1.00000 162 -3.5556 1.00000 163 -3.5508 1.00000 164 -3.5384 1.00000 165 -3.5337 1.00000 166 -3.5200 1.00000 167 -3.4958 1.00000 168 -3.4879 1.00000 169 -3.4861 1.00000 170 -3.4371 1.00000 171 -3.4310 1.00000 172 -3.4179 1.00000 173 -3.4102 1.00000 174 -3.3962 1.00000 175 -3.3836 1.00000 176 -3.3769 1.00000 177 -3.3740 1.00000 178 -3.3515 1.00000 179 -3.3495 1.00000 180 -3.3436 1.00000 181 -3.3261 1.00000 182 -3.2905 1.00000 183 -3.2732 1.00000 184 -3.2666 1.00000 185 -3.2450 1.00000 186 -3.2313 1.00000 187 -3.2292 1.00000 188 -3.2197 1.00000 189 -3.2151 1.00000 190 -3.1949 1.00000 191 -3.1897 1.00000 192 -3.1847 1.00000 193 -3.1785 1.00000 194 -3.1612 1.00000 195 -3.1585 1.00000 196 -3.1494 1.00000 197 -3.1276 1.00000 198 -3.1008 1.00000 199 -3.0842 1.00000 200 -3.0057 1.00000 201 -2.9867 1.00000 202 -2.9639 1.00000 203 -2.9091 1.00000 204 -2.9013 1.00000 205 -2.8948 1.00000 206 -2.8800 1.00000 207 -2.8682 1.00000 208 -2.8459 1.00000 209 -2.7857 1.00000 210 -2.7748 1.00000 211 -2.7647 1.00000 212 -2.7581 1.00000 213 -2.7503 1.00000 214 -2.6336 1.00000 215 -2.6191 1.00000 216 -2.6066 1.00000 217 -2.5967 1.00000 218 -2.5904 1.00000 219 -2.5695 1.00000 220 -2.5512 1.00000 221 -2.4555 1.00000 222 -2.4392 1.00000 223 -2.4354 1.00000 224 -2.4307 1.00000 225 -2.4237 1.00000 226 -2.4229 1.00000 227 -2.4137 1.00000 228 -2.4077 1.00000 229 -2.3950 1.00000 230 -2.3863 1.00000 231 -2.3799 1.00000 232 -2.3524 1.00000 233 -2.3383 1.00000 234 -2.3316 1.00000 235 -2.3153 1.00000 236 -2.3070 1.00000 237 -2.2372 1.00000 238 -2.2267 1.00000 239 -2.2106 1.00000 240 -2.2040 1.00000 241 -2.1948 1.00000 242 -2.1674 1.00000 243 -2.1556 1.00000 244 -2.1298 1.00000 245 -2.0773 1.00000 246 -2.0434 1.00000 247 -2.0183 1.00000 248 -1.9977 1.00000 249 -1.9839 1.00000 250 -1.9703 1.00000 251 -1.9548 1.00000 252 -1.9433 1.00000 253 -1.8677 1.00000 254 -1.8596 1.00000 255 -1.8383 1.00000 256 -1.8153 1.00000 257 -1.7659 1.00000 258 -1.7599 1.00000 259 -1.6806 1.00000 260 -1.6602 1.00000 261 -1.6568 1.00000 262 -1.6349 1.00000 263 -1.6302 1.00000 264 -1.6151 1.00000 265 -1.6150 1.00000 266 -1.5677 1.00000 267 -1.5585 1.00000 268 -1.4879 1.00000 269 -1.4743 1.00000 270 -1.4531 1.00000 271 -1.4470 1.00000 272 -1.4430 1.00000 273 -1.4254 1.00000 274 -1.4012 1.00000 275 -1.3917 1.00000 276 -1.3715 1.00000 277 -1.3668 1.00000 278 -1.3640 1.00000 279 -1.3571 1.00000 280 -1.3495 1.00000 281 -1.3282 1.00000 282 -1.3192 1.00000 283 -1.3102 1.00000 284 -1.2803 1.00000 285 -1.2640 1.00000 286 -1.2443 1.00000 287 -1.2326 1.00000 288 -1.2091 1.00000 289 -1.1999 1.00000 290 -1.1585 1.00000 291 -1.1535 1.00000 292 -1.1164 1.00000 293 -1.0980 1.00000 294 -1.0937 1.00000 295 -1.0905 1.00000 296 -1.0812 1.00000 297 -1.0539 1.00000 298 -0.9373 1.00000 299 -0.9295 1.00000 300 -0.8979 1.00000 301 -0.8854 1.00000 302 -0.8734 1.00000 303 -0.8658 1.00000 304 -0.8460 1.00000 305 -0.8216 1.00000 306 -0.8096 1.00000 307 -0.7663 1.00000 308 -0.7546 1.00000 309 -0.7374 1.00000 310 -0.7041 1.00000 311 -0.6926 1.00000 312 -0.6881 1.00000 313 -0.6812 1.00000 314 -0.6401 1.00000 315 -0.6282 1.00000 316 -0.6226 1.00000 317 -0.5854 1.00000 318 -0.5768 1.00000 319 -0.5660 1.00000 320 -0.5609 1.00000 321 -0.5125 1.00000 322 -0.5034 1.00000 323 -0.4755 1.00000 324 -0.4677 1.00000 325 -0.4537 1.00000 326 -0.4463 1.00000 327 -0.4434 1.00000 328 -0.4275 1.00002 329 -0.4234 1.00003 330 -0.3985 1.00044 331 -0.3908 1.00091 332 -0.3826 1.00188 333 -0.3790 1.00253 334 -0.3733 1.00396 335 -0.3610 1.00923 336 -0.3399 1.02612 337 -0.2756 0.70314 338 -0.2564 0.38612 339 -0.2513 0.30381 340 -0.2423 0.17779 341 -0.1987 -0.03484 342 -0.1934 -0.03189 343 -0.1849 -0.02461 344 -0.1820 -0.02191 345 -0.1750 -0.01582 346 -0.1692 -0.01156 347 -0.1470 -0.00244 348 -0.1426 -0.00170 349 -0.0202 -0.00000 350 0.0026 -0.00000 351 0.0154 -0.00000 352 0.0414 -0.00000 353 0.0443 -0.00000 354 0.0707 -0.00000 355 0.0807 -0.00000 356 0.0876 -0.00000 357 0.2813 -0.00000 358 0.3939 -0.00000 359 0.4160 -0.00000 360 0.4165 -0.00000 361 0.5200 -0.00000 362 0.5428 -0.00000 363 0.5970 -0.00000 364 0.6024 -0.00000 365 0.6632 -0.00000 366 1.2260 0.00000 367 1.3490 0.00000 368 1.3580 0.00000 369 1.4409 0.00000 370 1.5254 0.00000 371 1.6234 0.00000 372 1.6531 0.00000 373 1.7230 0.00000 374 1.7257 0.00000 375 1.8328 0.00000 376 1.8828 0.00000 377 2.0434 0.00000 378 2.0655 0.00000 379 2.2242 0.00000 380 2.2465 0.00000 381 2.6737 0.00000 382 2.6998 0.00000 383 2.7344 0.00000 384 2.7723 0.00000 385 2.9296 0.00000 386 3.0078 0.00000 387 3.2576 0.00000 388 3.2690 0.00000 389 3.2777 0.00000 390 3.3193 0.00000 391 3.5812 0.00000 392 3.7412 0.00000 393 3.7904 0.00000 394 3.9012 0.00000 395 3.9713 0.00000 396 4.0283 0.00000 397 4.0617 0.00000 398 4.0849 0.00000 399 4.2001 0.00000 400 4.2214 0.00000 401 4.7640 0.00000 402 4.9918 0.00000 403 5.0048 0.00000 404 5.0409 0.00000 405 5.1700 0.00000 406 5.2009 0.00000 407 5.3106 0.00000 408 5.3629 0.00000 409 5.3926 0.00000 410 5.4336 0.00000 411 5.4637 0.00000 412 5.5153 0.00000 413 5.6398 0.00000 414 5.7017 0.00000 415 5.7178 0.00000 416 5.8358 0.00000 417 5.8702 0.00000 418 5.8929 0.00000 419 5.9237 0.00000 420 5.9304 0.00000 421 5.9435 0.00000 422 5.9514 0.00000 423 5.9687 0.00000 424 6.0323 0.00000 425 6.0384 0.00000 426 6.0877 0.00000 427 6.2371 0.00000 428 6.2860 0.00000 429 6.4021 0.00000 430 6.4975 0.00000 431 6.5553 0.00000 432 6.5900 0.00000 433 6.6412 0.00000 434 6.6771 0.00000 435 6.6860 0.00000 436 6.7191 0.00000 437 6.7439 0.00000 438 6.7737 0.00000 439 6.8022 0.00000 440 6.8755 0.00000 441 6.8885 0.00000 442 6.9343 0.00000 443 6.9982 0.00000 444 7.0712 0.00000 445 7.0954 0.00000 446 7.1704 0.00000 447 7.2506 0.00000 448 7.4520 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5506 1.00000 2 -21.2739 1.00000 3 -21.0047 1.00000 4 -20.4450 1.00000 5 -12.8274 1.00000 6 -10.0778 1.00000 7 -9.6151 1.00000 8 -8.9360 1.00000 9 -8.8117 1.00000 10 -8.3278 1.00000 11 -8.3230 1.00000 12 -8.2620 1.00000 13 -7.6358 1.00000 14 -7.4637 1.00000 15 -7.4362 1.00000 16 -7.4298 1.00000 17 -7.3038 1.00000 18 -7.1498 1.00000 19 -7.1137 1.00000 20 -7.1038 1.00000 21 -7.0956 1.00000 22 -7.0795 1.00000 23 -6.9951 1.00000 24 -6.9203 1.00000 25 -6.9157 1.00000 26 -6.8633 1.00000 27 -6.7638 1.00000 28 -6.7596 1.00000 29 -6.7239 1.00000 30 -6.6957 1.00000 31 -6.6944 1.00000 32 -6.6056 1.00000 33 -6.5864 1.00000 34 -6.5622 1.00000 35 -6.4841 1.00000 36 -6.4796 1.00000 37 -6.4731 1.00000 38 -6.3742 1.00000 39 -6.3651 1.00000 40 -6.3597 1.00000 41 -6.3364 1.00000 42 -6.3297 1.00000 43 -6.2505 1.00000 44 -6.2189 1.00000 45 -6.2080 1.00000 46 -6.1929 1.00000 47 -6.1659 1.00000 48 -6.1181 1.00000 49 -6.0862 1.00000 50 -6.0502 1.00000 51 -6.0481 1.00000 52 -6.0225 1.00000 53 -6.0123 1.00000 54 -5.9964 1.00000 55 -5.9852 1.00000 56 -5.9757 1.00000 57 -5.9708 1.00000 58 -5.9610 1.00000 59 -5.9546 1.00000 60 -5.9494 1.00000 61 -5.9417 1.00000 62 -5.9378 1.00000 63 -5.8995 1.00000 64 -5.8664 1.00000 65 -5.8450 1.00000 66 -5.7975 1.00000 67 -5.7880 1.00000 68 -5.7602 1.00000 69 -5.7172 1.00000 70 -5.6879 1.00000 71 -5.6520 1.00000 72 -5.6109 1.00000 73 -5.6022 1.00000 74 -5.5974 1.00000 75 -5.5684 1.00000 76 -5.5301 1.00000 77 -5.5267 1.00000 78 -5.4110 1.00000 79 -5.4003 1.00000 80 -5.2935 1.00000 81 -5.2848 1.00000 82 -5.2274 1.00000 83 -5.2232 1.00000 84 -5.1860 1.00000 85 -5.1768 1.00000 86 -5.1528 1.00000 87 -5.0817 1.00000 88 -5.0782 1.00000 89 -5.0537 1.00000 90 -5.0481 1.00000 91 -5.0136 1.00000 92 -5.0084 1.00000 93 -4.9919 1.00000 94 -4.9804 1.00000 95 -4.9468 1.00000 96 -4.8983 1.00000 97 -4.8818 1.00000 98 -4.8670 1.00000 99 -4.8260 1.00000 100 -4.8106 1.00000 101 -4.7853 1.00000 102 -4.7795 1.00000 103 -4.7621 1.00000 104 -4.7473 1.00000 105 -4.7406 1.00000 106 -4.7077 1.00000 107 -4.7017 1.00000 108 -4.6365 1.00000 109 -4.6239 1.00000 110 -4.5952 1.00000 111 -4.5917 1.00000 112 -4.5631 1.00000 113 -4.5515 1.00000 114 -4.5129 1.00000 115 -4.5079 1.00000 116 -4.4751 1.00000 117 -4.3822 1.00000 118 -4.3718 1.00000 119 -4.3644 1.00000 120 -4.3367 1.00000 121 -4.3319 1.00000 122 -4.2738 1.00000 123 -4.2579 1.00000 124 -4.1878 1.00000 125 -4.1785 1.00000 126 -4.1739 1.00000 127 -4.1624 1.00000 128 -4.1510 1.00000 129 -4.1339 1.00000 130 -4.0947 1.00000 131 -4.0826 1.00000 132 -4.0612 1.00000 133 -4.0570 1.00000 134 -4.0466 1.00000 135 -4.0202 1.00000 136 -3.9998 1.00000 137 -3.9930 1.00000 138 -3.9794 1.00000 139 -3.9596 1.00000 140 -3.9469 1.00000 141 -3.9348 1.00000 142 -3.9179 1.00000 143 -3.8948 1.00000 144 -3.8875 1.00000 145 -3.8555 1.00000 146 -3.7876 1.00000 147 -3.7750 1.00000 148 -3.7630 1.00000 149 -3.7587 1.00000 150 -3.7528 1.00000 151 -3.7436 1.00000 152 -3.7236 1.00000 153 -3.7014 1.00000 154 -3.6760 1.00000 155 -3.6701 1.00000 156 -3.6417 1.00000 157 -3.6347 1.00000 158 -3.6209 1.00000 159 -3.6037 1.00000 160 -3.5899 1.00000 161 -3.5590 1.00000 162 -3.5515 1.00000 163 -3.5480 1.00000 164 -3.5372 1.00000 165 -3.5334 1.00000 166 -3.5179 1.00000 167 -3.4935 1.00000 168 -3.4859 1.00000 169 -3.4699 1.00000 170 -3.4420 1.00000 171 -3.4289 1.00000 172 -3.4226 1.00000 173 -3.4055 1.00000 174 -3.3905 1.00000 175 -3.3835 1.00000 176 -3.3753 1.00000 177 -3.3575 1.00000 178 -3.3516 1.00000 179 -3.3475 1.00000 180 -3.3425 1.00000 181 -3.3331 1.00000 182 -3.2971 1.00000 183 -3.2740 1.00000 184 -3.2606 1.00000 185 -3.2490 1.00000 186 -3.2403 1.00000 187 -3.2302 1.00000 188 -3.2203 1.00000 189 -3.2070 1.00000 190 -3.2023 1.00000 191 -3.1929 1.00000 192 -3.1908 1.00000 193 -3.1843 1.00000 194 -3.1669 1.00000 195 -3.1606 1.00000 196 -3.1494 1.00000 197 -3.1318 1.00000 198 -3.1056 1.00000 199 -3.0861 1.00000 200 -3.0095 1.00000 201 -2.9876 1.00000 202 -2.9597 1.00000 203 -2.9118 1.00000 204 -2.9009 1.00000 205 -2.8946 1.00000 206 -2.8754 1.00000 207 -2.8666 1.00000 208 -2.8401 1.00000 209 -2.7848 1.00000 210 -2.7740 1.00000 211 -2.7658 1.00000 212 -2.7554 1.00000 213 -2.7419 1.00000 214 -2.6410 1.00000 215 -2.6117 1.00000 216 -2.6048 1.00000 217 -2.5987 1.00000 218 -2.5893 1.00000 219 -2.5816 1.00000 220 -2.5527 1.00000 221 -2.4612 1.00000 222 -2.4430 1.00000 223 -2.4350 1.00000 224 -2.4296 1.00000 225 -2.4251 1.00000 226 -2.4201 1.00000 227 -2.4130 1.00000 228 -2.4104 1.00000 229 -2.4032 1.00000 230 -2.3848 1.00000 231 -2.3723 1.00000 232 -2.3506 1.00000 233 -2.3450 1.00000 234 -2.3290 1.00000 235 -2.3145 1.00000 236 -2.3055 1.00000 237 -2.2438 1.00000 238 -2.2271 1.00000 239 -2.2170 1.00000 240 -2.2082 1.00000 241 -2.1987 1.00000 242 -2.1657 1.00000 243 -2.1531 1.00000 244 -2.1292 1.00000 245 -2.0518 1.00000 246 -2.0426 1.00000 247 -2.0196 1.00000 248 -1.9982 1.00000 249 -1.9877 1.00000 250 -1.9762 1.00000 251 -1.9526 1.00000 252 -1.9433 1.00000 253 -1.8719 1.00000 254 -1.8562 1.00000 255 -1.8398 1.00000 256 -1.8282 1.00000 257 -1.7666 1.00000 258 -1.7592 1.00000 259 -1.6809 1.00000 260 -1.6584 1.00000 261 -1.6554 1.00000 262 -1.6355 1.00000 263 -1.6283 1.00000 264 -1.6182 1.00000 265 -1.6151 1.00000 266 -1.5667 1.00000 267 -1.5534 1.00000 268 -1.4918 1.00000 269 -1.4686 1.00000 270 -1.4523 1.00000 271 -1.4499 1.00000 272 -1.4359 1.00000 273 -1.4194 1.00000 274 -1.4038 1.00000 275 -1.3923 1.00000 276 -1.3748 1.00000 277 -1.3664 1.00000 278 -1.3629 1.00000 279 -1.3582 1.00000 280 -1.3475 1.00000 281 -1.3301 1.00000 282 -1.3198 1.00000 283 -1.3026 1.00000 284 -1.2857 1.00000 285 -1.2633 1.00000 286 -1.2455 1.00000 287 -1.2343 1.00000 288 -1.2133 1.00000 289 -1.2058 1.00000 290 -1.1604 1.00000 291 -1.1534 1.00000 292 -1.1189 1.00000 293 -1.1003 1.00000 294 -1.0942 1.00000 295 -1.0869 1.00000 296 -1.0807 1.00000 297 -1.0477 1.00000 298 -0.9374 1.00000 299 -0.9314 1.00000 300 -0.9014 1.00000 301 -0.8839 1.00000 302 -0.8746 1.00000 303 -0.8684 1.00000 304 -0.8236 1.00000 305 -0.8219 1.00000 306 -0.8123 1.00000 307 -0.7646 1.00000 308 -0.7541 1.00000 309 -0.7402 1.00000 310 -0.7110 1.00000 311 -0.6946 1.00000 312 -0.6901 1.00000 313 -0.6706 1.00000 314 -0.6394 1.00000 315 -0.6280 1.00000 316 -0.6232 1.00000 317 -0.5848 1.00000 318 -0.5753 1.00000 319 -0.5712 1.00000 320 -0.5529 1.00000 321 -0.5143 1.00000 322 -0.5063 1.00000 323 -0.4781 1.00000 324 -0.4667 1.00000 325 -0.4524 1.00000 326 -0.4460 1.00000 327 -0.4422 1.00000 328 -0.4288 1.00001 329 -0.4222 1.00003 330 -0.3995 1.00040 331 -0.3880 1.00118 332 -0.3856 1.00146 333 -0.3794 1.00246 334 -0.3760 1.00322 335 -0.3669 1.00624 336 -0.3396 1.02642 337 -0.2818 0.79177 338 -0.2594 0.43639 339 -0.2530 0.33129 340 -0.2421 0.17591 341 -0.1998 -0.03519 342 -0.1947 -0.03280 343 -0.1836 -0.02347 344 -0.1826 -0.02246 345 -0.1780 -0.01833 346 -0.1744 -0.01538 347 -0.1470 -0.00244 348 -0.1427 -0.00171 349 -0.0316 -0.00000 350 0.0141 -0.00000 351 0.0172 -0.00000 352 0.0431 -0.00000 353 0.0499 -0.00000 354 0.0768 -0.00000 355 0.0811 -0.00000 356 0.0889 -0.00000 357 0.2854 -0.00000 358 0.3951 -0.00000 359 0.4155 -0.00000 360 0.4172 -0.00000 361 0.5052 -0.00000 362 0.5512 -0.00000 363 0.5938 -0.00000 364 0.6094 -0.00000 365 0.6755 -0.00000 366 1.2276 0.00000 367 1.3493 0.00000 368 1.3576 0.00000 369 1.4461 0.00000 370 1.5152 0.00000 371 1.6125 0.00000 372 1.6696 0.00000 373 1.7235 0.00000 374 1.7249 0.00000 375 1.8166 0.00000 376 1.8973 0.00000 377 2.0480 0.00000 378 2.0587 0.00000 379 2.2253 0.00000 380 2.2430 0.00000 381 2.6717 0.00000 382 2.7008 0.00000 383 2.7379 0.00000 384 2.7564 0.00000 385 2.9500 0.00000 386 3.0099 0.00000 387 3.2389 0.00000 388 3.2686 0.00000 389 3.2723 0.00000 390 3.3340 0.00000 391 3.5898 0.00000 392 3.7012 0.00000 393 3.8226 0.00000 394 3.9079 0.00000 395 3.9557 0.00000 396 4.0220 0.00000 397 4.0676 0.00000 398 4.1007 0.00000 399 4.1908 0.00000 400 4.2259 0.00000 401 4.8057 0.00000 402 4.9796 0.00000 403 4.9971 0.00000 404 5.0079 0.00000 405 5.1612 0.00000 406 5.2119 0.00000 407 5.2975 0.00000 408 5.3725 0.00000 409 5.3898 0.00000 410 5.4116 0.00000 411 5.4576 0.00000 412 5.5220 0.00000 413 5.6607 0.00000 414 5.6926 0.00000 415 5.7508 0.00000 416 5.8368 0.00000 417 5.8703 0.00000 418 5.8901 0.00000 419 5.9151 0.00000 420 5.9364 0.00000 421 5.9402 0.00000 422 5.9541 0.00000 423 5.9830 0.00000 424 6.0254 0.00000 425 6.0540 0.00000 426 6.0823 0.00000 427 6.1965 0.00000 428 6.2849 0.00000 429 6.4473 0.00000 430 6.4730 0.00000 431 6.5167 0.00000 432 6.5640 0.00000 433 6.6394 0.00000 434 6.6799 0.00000 435 6.7121 0.00000 436 6.7260 0.00000 437 6.7536 0.00000 438 6.7825 0.00000 439 6.8231 0.00000 440 6.8765 0.00000 441 6.9012 0.00000 442 7.0214 0.00000 443 7.0509 0.00000 444 7.0889 0.00000 445 7.1454 0.00000 446 7.2011 0.00000 447 7.2881 0.00000 448 7.4939 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5506 1.00000 2 -21.2739 1.00000 3 -21.0046 1.00000 4 -20.4449 1.00000 5 -12.8274 1.00000 6 -10.0780 1.00000 7 -9.6153 1.00000 8 -8.9385 1.00000 9 -8.8098 1.00000 10 -8.3254 1.00000 11 -8.3237 1.00000 12 -8.2622 1.00000 13 -7.6385 1.00000 14 -7.4605 1.00000 15 -7.4333 1.00000 16 -7.4266 1.00000 17 -7.3097 1.00000 18 -7.1499 1.00000 19 -7.1118 1.00000 20 -7.1047 1.00000 21 -7.1017 1.00000 22 -7.0817 1.00000 23 -7.0000 1.00000 24 -6.9182 1.00000 25 -6.9143 1.00000 26 -6.8628 1.00000 27 -6.7634 1.00000 28 -6.7608 1.00000 29 -6.7214 1.00000 30 -6.6936 1.00000 31 -6.6924 1.00000 32 -6.6032 1.00000 33 -6.5905 1.00000 34 -6.5638 1.00000 35 -6.4886 1.00000 36 -6.4778 1.00000 37 -6.4739 1.00000 38 -6.3759 1.00000 39 -6.3625 1.00000 40 -6.3606 1.00000 41 -6.3374 1.00000 42 -6.3326 1.00000 43 -6.2525 1.00000 44 -6.2235 1.00000 45 -6.2121 1.00000 46 -6.1937 1.00000 47 -6.1602 1.00000 48 -6.1151 1.00000 49 -6.0845 1.00000 50 -6.0443 1.00000 51 -6.0393 1.00000 52 -6.0184 1.00000 53 -6.0111 1.00000 54 -5.9966 1.00000 55 -5.9834 1.00000 56 -5.9757 1.00000 57 -5.9668 1.00000 58 -5.9584 1.00000 59 -5.9572 1.00000 60 -5.9476 1.00000 61 -5.9405 1.00000 62 -5.9372 1.00000 63 -5.8989 1.00000 64 -5.8673 1.00000 65 -5.8441 1.00000 66 -5.7949 1.00000 67 -5.7866 1.00000 68 -5.7542 1.00000 69 -5.7242 1.00000 70 -5.6906 1.00000 71 -5.6512 1.00000 72 -5.6101 1.00000 73 -5.5989 1.00000 74 -5.5953 1.00000 75 -5.5684 1.00000 76 -5.5366 1.00000 77 -5.5285 1.00000 78 -5.4068 1.00000 79 -5.3968 1.00000 80 -5.2954 1.00000 81 -5.2841 1.00000 82 -5.2325 1.00000 83 -5.2277 1.00000 84 -5.1815 1.00000 85 -5.1763 1.00000 86 -5.1578 1.00000 87 -5.0818 1.00000 88 -5.0712 1.00000 89 -5.0588 1.00000 90 -5.0524 1.00000 91 -5.0191 1.00000 92 -5.0124 1.00000 93 -4.9838 1.00000 94 -4.9794 1.00000 95 -4.9573 1.00000 96 -4.8960 1.00000 97 -4.8844 1.00000 98 -4.8627 1.00000 99 -4.8250 1.00000 100 -4.8215 1.00000 101 -4.7814 1.00000 102 -4.7719 1.00000 103 -4.7528 1.00000 104 -4.7471 1.00000 105 -4.7444 1.00000 106 -4.7112 1.00000 107 -4.7074 1.00000 108 -4.6326 1.00000 109 -4.6259 1.00000 110 -4.6042 1.00000 111 -4.5953 1.00000 112 -4.5620 1.00000 113 -4.5505 1.00000 114 -4.5134 1.00000 115 -4.5116 1.00000 116 -4.4721 1.00000 117 -4.3888 1.00000 118 -4.3752 1.00000 119 -4.3729 1.00000 120 -4.3312 1.00000 121 -4.3238 1.00000 122 -4.2622 1.00000 123 -4.2447 1.00000 124 -4.1884 1.00000 125 -4.1749 1.00000 126 -4.1710 1.00000 127 -4.1555 1.00000 128 -4.1351 1.00000 129 -4.1308 1.00000 130 -4.0950 1.00000 131 -4.0646 1.00000 132 -4.0606 1.00000 133 -4.0546 1.00000 134 -4.0427 1.00000 135 -4.0126 1.00000 136 -4.0039 1.00000 137 -3.9902 1.00000 138 -3.9828 1.00000 139 -3.9724 1.00000 140 -3.9582 1.00000 141 -3.9468 1.00000 142 -3.9250 1.00000 143 -3.8970 1.00000 144 -3.8772 1.00000 145 -3.8525 1.00000 146 -3.7772 1.00000 147 -3.7751 1.00000 148 -3.7690 1.00000 149 -3.7551 1.00000 150 -3.7518 1.00000 151 -3.7427 1.00000 152 -3.7212 1.00000 153 -3.6937 1.00000 154 -3.6743 1.00000 155 -3.6703 1.00000 156 -3.6550 1.00000 157 -3.6431 1.00000 158 -3.6237 1.00000 159 -3.6037 1.00000 160 -3.5920 1.00000 161 -3.5708 1.00000 162 -3.5689 1.00000 163 -3.5529 1.00000 164 -3.5470 1.00000 165 -3.5374 1.00000 166 -3.5267 1.00000 167 -3.5204 1.00000 168 -3.4943 1.00000 169 -3.4883 1.00000 170 -3.4501 1.00000 171 -3.4315 1.00000 172 -3.4228 1.00000 173 -3.4137 1.00000 174 -3.4065 1.00000 175 -3.3968 1.00000 176 -3.3843 1.00000 177 -3.3795 1.00000 178 -3.3564 1.00000 179 -3.3512 1.00000 180 -3.3397 1.00000 181 -3.3236 1.00000 182 -3.2864 1.00000 183 -3.2797 1.00000 184 -3.2673 1.00000 185 -3.2433 1.00000 186 -3.2296 1.00000 187 -3.2273 1.00000 188 -3.2164 1.00000 189 -3.1934 1.00000 190 -3.1900 1.00000 191 -3.1819 1.00000 192 -3.1718 1.00000 193 -3.1639 1.00000 194 -3.1571 1.00000 195 -3.1553 1.00000 196 -3.1499 1.00000 197 -3.1167 1.00000 198 -3.0952 1.00000 199 -3.0827 1.00000 200 -2.9949 1.00000 201 -2.9887 1.00000 202 -2.9764 1.00000 203 -2.9073 1.00000 204 -2.9003 1.00000 205 -2.8927 1.00000 206 -2.8752 1.00000 207 -2.8704 1.00000 208 -2.8431 1.00000 209 -2.7847 1.00000 210 -2.7750 1.00000 211 -2.7683 1.00000 212 -2.7601 1.00000 213 -2.7422 1.00000 214 -2.6527 1.00000 215 -2.6186 1.00000 216 -2.6032 1.00000 217 -2.5957 1.00000 218 -2.5948 1.00000 219 -2.5701 1.00000 220 -2.5490 1.00000 221 -2.4557 1.00000 222 -2.4421 1.00000 223 -2.4379 1.00000 224 -2.4309 1.00000 225 -2.4246 1.00000 226 -2.4209 1.00000 227 -2.4172 1.00000 228 -2.4030 1.00000 229 -2.3999 1.00000 230 -2.3909 1.00000 231 -2.3758 1.00000 232 -2.3549 1.00000 233 -2.3362 1.00000 234 -2.3149 1.00000 235 -2.3099 1.00000 236 -2.3017 1.00000 237 -2.2521 1.00000 238 -2.2272 1.00000 239 -2.2209 1.00000 240 -2.2091 1.00000 241 -2.1872 1.00000 242 -2.1670 1.00000 243 -2.1493 1.00000 244 -2.1264 1.00000 245 -2.0595 1.00000 246 -2.0446 1.00000 247 -2.0167 1.00000 248 -2.0077 1.00000 249 -1.9712 1.00000 250 -1.9677 1.00000 251 -1.9606 1.00000 252 -1.9407 1.00000 253 -1.8647 1.00000 254 -1.8624 1.00000 255 -1.8406 1.00000 256 -1.8252 1.00000 257 -1.7612 1.00000 258 -1.7588 1.00000 259 -1.6748 1.00000 260 -1.6694 1.00000 261 -1.6641 1.00000 262 -1.6369 1.00000 263 -1.6294 1.00000 264 -1.6150 1.00000 265 -1.6103 1.00000 266 -1.5668 1.00000 267 -1.5557 1.00000 268 -1.4859 1.00000 269 -1.4701 1.00000 270 -1.4569 1.00000 271 -1.4479 1.00000 272 -1.4459 1.00000 273 -1.4349 1.00000 274 -1.3991 1.00000 275 -1.3923 1.00000 276 -1.3766 1.00000 277 -1.3686 1.00000 278 -1.3622 1.00000 279 -1.3581 1.00000 280 -1.3484 1.00000 281 -1.3281 1.00000 282 -1.3146 1.00000 283 -1.3076 1.00000 284 -1.2835 1.00000 285 -1.2622 1.00000 286 -1.2478 1.00000 287 -1.2337 1.00000 288 -1.2128 1.00000 289 -1.1865 1.00000 290 -1.1573 1.00000 291 -1.1516 1.00000 292 -1.1143 1.00000 293 -1.1008 1.00000 294 -1.0923 1.00000 295 -1.0882 1.00000 296 -1.0806 1.00000 297 -1.0623 1.00000 298 -0.9362 1.00000 299 -0.9304 1.00000 300 -0.9041 1.00000 301 -0.8862 1.00000 302 -0.8750 1.00000 303 -0.8714 1.00000 304 -0.8371 1.00000 305 -0.8252 1.00000 306 -0.8079 1.00000 307 -0.7688 1.00000 308 -0.7555 1.00000 309 -0.7356 1.00000 310 -0.7124 1.00000 311 -0.6920 1.00000 312 -0.6894 1.00000 313 -0.6708 1.00000 314 -0.6406 1.00000 315 -0.6272 1.00000 316 -0.6217 1.00000 317 -0.5819 1.00000 318 -0.5753 1.00000 319 -0.5680 1.00000 320 -0.5600 1.00000 321 -0.5146 1.00000 322 -0.5078 1.00000 323 -0.4752 1.00000 324 -0.4728 1.00000 325 -0.4545 1.00000 326 -0.4510 1.00000 327 -0.4447 1.00000 328 -0.4320 1.00001 329 -0.4229 1.00003 330 -0.3943 1.00066 331 -0.3907 1.00093 332 -0.3812 1.00213 333 -0.3781 1.00273 334 -0.3642 1.00748 335 -0.3593 1.01022 336 -0.3299 1.03391 337 -0.2643 0.51807 338 -0.2510 0.29996 339 -0.2406 0.15761 340 -0.2384 0.13232 341 -0.1968 -0.03403 342 -0.1879 -0.02738 343 -0.1805 -0.02055 344 -0.1780 -0.01840 345 -0.1731 -0.01435 346 -0.1665 -0.00984 347 -0.1460 -0.00225 348 -0.1429 -0.00174 349 -0.0172 -0.00000 350 0.0051 -0.00000 351 0.0158 -0.00000 352 0.0339 -0.00000 353 0.0392 -0.00000 354 0.0665 -0.00000 355 0.0737 -0.00000 356 0.0867 -0.00000 357 0.2811 -0.00000 358 0.3993 -0.00000 359 0.4148 -0.00000 360 0.4164 -0.00000 361 0.5025 -0.00000 362 0.5449 -0.00000 363 0.5951 -0.00000 364 0.6055 -0.00000 365 0.6703 -0.00000 366 1.2212 0.00000 367 1.3526 0.00000 368 1.3622 0.00000 369 1.4357 0.00000 370 1.5077 0.00000 371 1.6147 0.00000 372 1.6670 0.00000 373 1.7217 0.00000 374 1.7259 0.00000 375 1.8260 0.00000 376 1.9078 0.00000 377 2.0450 0.00000 378 2.0519 0.00000 379 2.2276 0.00000 380 2.2366 0.00000 381 2.6651 0.00000 382 2.7134 0.00000 383 2.7335 0.00000 384 2.7595 0.00000 385 2.9197 0.00000 386 2.9985 0.00000 387 3.2650 0.00000 388 3.2721 0.00000 389 3.2974 0.00000 390 3.3110 0.00000 391 3.5432 0.00000 392 3.7523 0.00000 393 3.8243 0.00000 394 3.9117 0.00000 395 3.9454 0.00000 396 4.0044 0.00000 397 4.0442 0.00000 398 4.0574 0.00000 399 4.2076 0.00000 400 4.2299 0.00000 401 4.8339 0.00000 402 4.9822 0.00000 403 5.0042 0.00000 404 5.0130 0.00000 405 5.1777 0.00000 406 5.2036 0.00000 407 5.3342 0.00000 408 5.3676 0.00000 409 5.3918 0.00000 410 5.4069 0.00000 411 5.4620 0.00000 412 5.5529 0.00000 413 5.6620 0.00000 414 5.6964 0.00000 415 5.7322 0.00000 416 5.7849 0.00000 417 5.8680 0.00000 418 5.8966 0.00000 419 5.9276 0.00000 420 5.9348 0.00000 421 5.9417 0.00000 422 5.9549 0.00000 423 5.9875 0.00000 424 6.0084 0.00000 425 6.0564 0.00000 426 6.0746 0.00000 427 6.1505 0.00000 428 6.2788 0.00000 429 6.4440 0.00000 430 6.4973 0.00000 431 6.5394 0.00000 432 6.5612 0.00000 433 6.6438 0.00000 434 6.6876 0.00000 435 6.7123 0.00000 436 6.7279 0.00000 437 6.7550 0.00000 438 6.7853 0.00000 439 6.8184 0.00000 440 6.8755 0.00000 441 6.8935 0.00000 442 6.9085 0.00000 443 6.9996 0.00000 444 7.0598 0.00000 445 7.0843 0.00000 446 7.2056 0.00000 447 7.2836 0.00000 448 7.2936 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5506 1.00000 2 -21.2740 1.00000 3 -21.0047 1.00000 4 -20.4450 1.00000 5 -12.8274 1.00000 6 -10.0778 1.00000 7 -9.1578 1.00000 8 -9.1491 1.00000 9 -9.1463 1.00000 10 -8.8109 1.00000 11 -7.8445 1.00000 12 -7.8115 1.00000 13 -7.8055 1.00000 14 -7.4635 1.00000 15 -7.4533 1.00000 16 -7.4502 1.00000 17 -7.4259 1.00000 18 -7.0379 1.00000 19 -6.9877 1.00000 20 -6.9810 1.00000 21 -6.9778 1.00000 22 -6.9729 1.00000 23 -6.9695 1.00000 24 -6.9672 1.00000 25 -6.7305 1.00000 26 -6.6968 1.00000 27 -6.6904 1.00000 28 -6.6833 1.00000 29 -6.6806 1.00000 30 -6.6770 1.00000 31 -6.6239 1.00000 32 -6.6186 1.00000 33 -6.6137 1.00000 34 -6.6129 1.00000 35 -6.6079 1.00000 36 -6.6052 1.00000 37 -6.4983 1.00000 38 -6.4755 1.00000 39 -6.4682 1.00000 40 -6.4648 1.00000 41 -6.4595 1.00000 42 -6.4565 1.00000 43 -6.4174 1.00000 44 -6.4156 1.00000 45 -6.4074 1.00000 46 -6.1956 1.00000 47 -6.1730 1.00000 48 -6.1703 1.00000 49 -6.1675 1.00000 50 -6.1641 1.00000 51 -6.1623 1.00000 52 -6.1103 1.00000 53 -6.0501 1.00000 54 -6.0412 1.00000 55 -6.0378 1.00000 56 -5.9772 1.00000 57 -5.9748 1.00000 58 -5.9696 1.00000 59 -5.9664 1.00000 60 -5.9656 1.00000 61 -5.9047 1.00000 62 -5.8007 1.00000 63 -5.6913 1.00000 64 -5.6867 1.00000 65 -5.6728 1.00000 66 -5.6715 1.00000 67 -5.6687 1.00000 68 -5.6658 1.00000 69 -5.6600 1.00000 70 -5.6560 1.00000 71 -5.6474 1.00000 72 -5.6270 1.00000 73 -5.6237 1.00000 74 -5.5825 1.00000 75 -5.5342 1.00000 76 -5.5273 1.00000 77 -5.5247 1.00000 78 -5.5207 1.00000 79 -5.5177 1.00000 80 -5.5013 1.00000 81 -5.4022 1.00000 82 -5.3978 1.00000 83 -5.3815 1.00000 84 -5.1871 1.00000 85 -5.1797 1.00000 86 -5.1745 1.00000 87 -5.0764 1.00000 88 -5.0548 1.00000 89 -5.0496 1.00000 90 -5.0470 1.00000 91 -5.0446 1.00000 92 -5.0393 1.00000 93 -5.0257 1.00000 94 -5.0227 1.00000 95 -5.0165 1.00000 96 -5.0126 1.00000 97 -4.9984 1.00000 98 -4.9064 1.00000 99 -4.9031 1.00000 100 -4.9002 1.00000 101 -4.8610 1.00000 102 -4.7945 1.00000 103 -4.7171 1.00000 104 -4.7134 1.00000 105 -4.7069 1.00000 106 -4.6988 1.00000 107 -4.6981 1.00000 108 -4.6880 1.00000 109 -4.6751 1.00000 110 -4.5656 1.00000 111 -4.5568 1.00000 112 -4.5553 1.00000 113 -4.4441 1.00000 114 -4.4369 1.00000 115 -4.4186 1.00000 116 -4.3475 1.00000 117 -4.3386 1.00000 118 -4.3346 1.00000 119 -4.3305 1.00000 120 -4.3216 1.00000 121 -4.3198 1.00000 122 -4.3131 1.00000 123 -4.3115 1.00000 124 -4.3063 1.00000 125 -4.3024 1.00000 126 -4.3007 1.00000 127 -4.2836 1.00000 128 -4.0810 1.00000 129 -4.0489 1.00000 130 -4.0335 1.00000 131 -4.0314 1.00000 132 -4.0086 1.00000 133 -3.9995 1.00000 134 -3.9959 1.00000 135 -3.9922 1.00000 136 -3.9725 1.00000 137 -3.9521 1.00000 138 -3.9426 1.00000 139 -3.9267 1.00000 140 -3.8775 1.00000 141 -3.8710 1.00000 142 -3.8521 1.00000 143 -3.8480 1.00000 144 -3.8397 1.00000 145 -3.8353 1.00000 146 -3.7805 1.00000 147 -3.7668 1.00000 148 -3.7580 1.00000 149 -3.7495 1.00000 150 -3.7481 1.00000 151 -3.7404 1.00000 152 -3.7383 1.00000 153 -3.7268 1.00000 154 -3.7138 1.00000 155 -3.6984 1.00000 156 -3.6890 1.00000 157 -3.6797 1.00000 158 -3.6741 1.00000 159 -3.6588 1.00000 160 -3.6478 1.00000 161 -3.6304 1.00000 162 -3.6033 1.00000 163 -3.6002 1.00000 164 -3.5747 1.00000 165 -3.5495 1.00000 166 -3.5405 1.00000 167 -3.5074 1.00000 168 -3.4736 1.00000 169 -3.4689 1.00000 170 -3.4642 1.00000 171 -3.4571 1.00000 172 -3.4526 1.00000 173 -3.4482 1.00000 174 -3.4424 1.00000 175 -3.4398 1.00000 176 -3.4269 1.00000 177 -3.4113 1.00000 178 -3.4031 1.00000 179 -3.3799 1.00000 180 -3.3724 1.00000 181 -3.3707 1.00000 182 -3.3608 1.00000 183 -3.3397 1.00000 184 -3.3256 1.00000 185 -3.3128 1.00000 186 -3.3036 1.00000 187 -3.2867 1.00000 188 -3.2752 1.00000 189 -3.2602 1.00000 190 -3.2165 1.00000 191 -3.2085 1.00000 192 -3.1561 1.00000 193 -3.1429 1.00000 194 -3.1370 1.00000 195 -3.1318 1.00000 196 -3.1124 1.00000 197 -3.0375 1.00000 198 -3.0323 1.00000 199 -3.0156 1.00000 200 -3.0085 1.00000 201 -3.0000 1.00000 202 -2.9737 1.00000 203 -2.9503 1.00000 204 -2.9411 1.00000 205 -2.9117 1.00000 206 -2.8690 1.00000 207 -2.8366 1.00000 208 -2.8335 1.00000 209 -2.7479 1.00000 210 -2.7245 1.00000 211 -2.7134 1.00000 212 -2.6371 1.00000 213 -2.4842 1.00000 214 -2.4724 1.00000 215 -2.4543 1.00000 216 -2.4027 1.00000 217 -2.3892 1.00000 218 -2.3809 1.00000 219 -2.3776 1.00000 220 -2.3713 1.00000 221 -2.3694 1.00000 222 -2.3479 1.00000 223 -2.3421 1.00000 224 -2.3356 1.00000 225 -2.3278 1.00000 226 -2.2926 1.00000 227 -2.2854 1.00000 228 -2.2696 1.00000 229 -2.2604 1.00000 230 -2.2409 1.00000 231 -2.2306 1.00000 232 -2.2236 1.00000 233 -2.2212 1.00000 234 -2.2178 1.00000 235 -2.2086 1.00000 236 -2.1962 1.00000 237 -2.1906 1.00000 238 -2.1796 1.00000 239 -2.1118 1.00000 240 -2.1070 1.00000 241 -2.0984 1.00000 242 -2.0947 1.00000 243 -2.0864 1.00000 244 -2.0829 1.00000 245 -2.0706 1.00000 246 -2.0469 1.00000 247 -1.9828 1.00000 248 -1.9673 1.00000 249 -1.9609 1.00000 250 -1.9545 1.00000 251 -1.9493 1.00000 252 -1.9424 1.00000 253 -1.9362 1.00000 254 -1.9274 1.00000 255 -1.9174 1.00000 256 -1.9076 1.00000 257 -1.8959 1.00000 258 -1.8661 1.00000 259 -1.8606 1.00000 260 -1.8542 1.00000 261 -1.8299 1.00000 262 -1.6350 1.00000 263 -1.6262 1.00000 264 -1.5663 1.00000 265 -1.5263 1.00000 266 -1.5117 1.00000 267 -1.5041 1.00000 268 -1.4633 1.00000 269 -1.4585 1.00000 270 -1.4526 1.00000 271 -1.4497 1.00000 272 -1.4477 1.00000 273 -1.4245 1.00000 274 -1.3537 1.00000 275 -1.3514 1.00000 276 -1.3332 1.00000 277 -1.2528 1.00000 278 -1.2474 1.00000 279 -1.2441 1.00000 280 -1.2387 1.00000 281 -1.2361 1.00000 282 -1.2318 1.00000 283 -1.2209 1.00000 284 -1.2107 1.00000 285 -1.1824 1.00000 286 -1.1205 1.00000 287 -1.1055 1.00000 288 -1.0933 1.00000 289 -1.0873 1.00000 290 -1.0826 1.00000 291 -1.0797 1.00000 292 -1.0755 1.00000 293 -1.0731 1.00000 294 -1.0676 1.00000 295 -1.0651 1.00000 296 -1.0590 1.00000 297 -1.0426 1.00000 298 -1.0400 1.00000 299 -1.0347 1.00000 300 -1.0236 1.00000 301 -0.9782 1.00000 302 -0.9693 1.00000 303 -0.9337 1.00000 304 -0.8719 1.00000 305 -0.7933 1.00000 306 -0.7855 1.00000 307 -0.7815 1.00000 308 -0.7738 1.00000 309 -0.7696 1.00000 310 -0.7491 1.00000 311 -0.6726 1.00000 312 -0.6707 1.00000 313 -0.6640 1.00000 314 -0.6039 1.00000 315 -0.5977 1.00000 316 -0.5933 1.00000 317 -0.5923 1.00000 318 -0.5851 1.00000 319 -0.5742 1.00000 320 -0.5613 1.00000 321 -0.5515 1.00000 322 -0.5477 1.00000 323 -0.5045 1.00000 324 -0.4947 1.00000 325 -0.4924 1.00000 326 -0.4904 1.00000 327 -0.4810 1.00000 328 -0.4780 1.00000 329 -0.4486 1.00000 330 -0.4434 1.00000 331 -0.4396 1.00000 332 -0.4344 1.00001 333 -0.4304 1.00001 334 -0.4281 1.00002 335 -0.4252 1.00002 336 -0.4221 1.00003 337 -0.4173 1.00006 338 -0.4112 1.00012 339 -0.4060 1.00020 340 -0.4019 1.00031 341 -0.3860 1.00141 342 -0.3698 1.00512 343 -0.3004 0.97394 344 -0.1547 -0.00443 345 -0.1513 -0.00344 346 -0.1465 -0.00235 347 -0.1402 -0.00138 348 -0.1329 -0.00071 349 -0.1226 -0.00026 350 -0.0966 -0.00001 351 -0.0924 -0.00001 352 -0.0832 -0.00000 353 0.1872 -0.00000 354 0.1924 -0.00000 355 0.2013 -0.00000 356 0.2040 -0.00000 357 0.2066 -0.00000 358 0.2100 -0.00000 359 0.4148 -0.00000 360 0.4220 -0.00000 361 0.4289 -0.00000 362 0.4322 -0.00000 363 0.4372 -0.00000 364 0.4398 -0.00000 365 0.5332 -0.00000 366 0.5522 -0.00000 367 0.5922 -0.00000 368 0.9538 -0.00000 369 0.9784 -0.00000 370 1.0585 -0.00000 371 1.4379 0.00000 372 1.4471 0.00000 373 1.4705 0.00000 374 1.4796 0.00000 375 1.4966 0.00000 376 1.5859 0.00000 377 2.4793 0.00000 378 2.5243 0.00000 379 2.5736 0.00000 380 2.6230 0.00000 381 2.6467 0.00000 382 2.7383 0.00000 383 3.0360 0.00000 384 3.0437 0.00000 385 3.0505 0.00000 386 3.4409 0.00000 387 3.5136 0.00000 388 3.5231 0.00000 389 3.5548 0.00000 390 3.7065 0.00000 391 3.7482 0.00000 392 3.7633 0.00000 393 3.7802 0.00000 394 3.8210 0.00000 395 3.9245 0.00000 396 3.9774 0.00000 397 4.0041 0.00000 398 4.0256 0.00000 399 4.3810 0.00000 400 4.3887 0.00000 401 4.4203 0.00000 402 4.6470 0.00000 403 4.6870 0.00000 404 4.6944 0.00000 405 4.7898 0.00000 406 5.0543 0.00000 407 5.2201 0.00000 408 5.3050 0.00000 409 5.3544 0.00000 410 5.4228 0.00000 411 5.4880 0.00000 412 5.5345 0.00000 413 5.7075 0.00000 414 5.7197 0.00000 415 5.7476 0.00000 416 5.7959 0.00000 417 5.8259 0.00000 418 5.8457 0.00000 419 5.9505 0.00000 420 5.9785 0.00000 421 5.9953 0.00000 422 6.0300 0.00000 423 6.1775 0.00000 424 6.2565 0.00000 425 6.3331 0.00000 426 6.3580 0.00000 427 6.3865 0.00000 428 6.3974 0.00000 429 6.4218 0.00000 430 6.4402 0.00000 431 6.4624 0.00000 432 6.5074 0.00000 433 6.5873 0.00000 434 6.5937 0.00000 435 6.6298 0.00000 436 6.6874 0.00000 437 6.7081 0.00000 438 6.8265 0.00000 439 6.8788 0.00000 440 6.9436 0.00000 441 6.9589 0.00000 442 6.9843 0.00000 443 7.2656 0.00000 444 7.3620 0.00000 445 7.4728 0.00000 446 7.5087 0.00000 447 7.6238 0.00000 448 7.7019 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 -6.709 0.000 0.001 -0.012 0.000 -6.805 0.000 0.001 0.000 -6.590 -0.001 -0.001 -0.010 0.000 -6.689 -0.001 0.001 -0.001 -6.583 0.000 0.000 0.001 -0.001 -6.683 -0.012 -0.001 0.000 -6.592 0.000 -0.012 -0.001 0.000 0.000 -0.010 0.000 0.000 -6.709 0.000 -0.010 0.000 -6.805 0.000 0.001 -0.012 0.000 -6.886 0.000 0.001 0.000 -6.689 -0.001 -0.001 -0.010 0.000 -6.773 -0.001 0.001 -0.001 -6.683 0.000 0.000 0.001 -0.001 -6.767 -0.012 -0.001 0.000 -6.692 0.000 -0.012 -0.001 0.000 0.000 -0.010 0.000 0.000 -6.805 0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053 0.000 -0.002 0.000 0.000 0.001 0.000 -0.002 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 -6.709 0.000 0.001 -0.012 0.000 -6.805 0.000 0.001 0.000 -6.590 -0.001 -0.001 -0.010 0.000 -6.689 -0.001 0.001 -0.001 -6.583 0.000 0.000 0.001 -0.001 -6.683 -0.012 -0.001 0.000 -6.592 0.000 -0.012 -0.001 0.000 0.000 -0.010 0.000 0.000 -6.709 0.000 -0.010 0.000 -6.805 0.000 0.001 -0.012 0.000 -6.886 0.000 0.001 0.000 -6.689 -0.001 -0.001 -0.010 0.000 -6.773 -0.001 0.001 -0.001 -6.683 0.000 0.000 0.001 -0.001 -6.767 -0.012 -0.001 0.000 -6.692 0.000 -0.012 -0.001 0.000 0.000 -0.010 0.000 0.000 -6.805 0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053 0.000 -0.002 0.000 0.000 0.001 0.000 -0.002 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 3.142 -0.003 0.003 -0.227 0.000 -2.110 0.002 -0.002 0.048 -0.000 -0.003 0.001 0.000 -0.001 -0.050 0.000 -0.003 4.057 -0.024 -0.006 -0.221 0.002 -2.234 0.012 0.003 0.054 -0.012 0.003 -0.262 -0.001 -0.002 0.015 0.003 -0.024 4.315 0.005 -0.011 -0.002 0.012 -2.740 -0.005 0.008 0.860 -0.142 -0.001 -0.322 -0.001 0.000 -0.227 -0.006 0.005 4.011 0.003 0.056 0.003 -0.005 -2.210 -0.001 0.001 -0.000 -0.001 0.000 -0.264 0.000 0.000 -0.221 -0.011 0.003 3.145 -0.000 0.045 0.007 -0.001 -2.114 -0.006 0.001 -0.051 0.000 0.001 0.003 -2.110 0.002 -0.002 0.056 -0.000 2.709 -0.001 0.001 0.073 -0.000 0.002 -0.000 -0.001 0.001 0.050 0.000 0.002 -2.234 0.012 0.003 0.045 -0.001 2.247 -0.003 -0.001 0.073 0.009 -0.001 0.248 0.002 0.001 -0.017 -0.002 0.012 -2.740 -0.005 0.007 0.001 -0.003 2.938 0.004 -0.005 -0.749 0.099 0.002 0.376 0.001 -0.000 0.048 0.003 -0.005 -2.210 -0.001 0.073 -0.001 0.004 2.237 0.000 -0.000 0.000 0.001 0.000 0.251 -0.000 -0.000 0.054 0.008 -0.001 -2.114 -0.000 0.073 -0.005 0.000 2.715 0.005 0.000 0.050 0.000 -0.001 -0.003 -0.003 -0.012 0.860 0.001 -0.006 0.002 0.009 -0.749 -0.000 0.005 2.315 -0.469 0.001 0.188 -0.001 -0.000 0.001 0.003 -0.142 -0.000 0.001 -0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.262 -0.001 -0.001 -0.051 -0.001 0.248 0.002 0.001 0.050 0.001 -0.000 0.279 0.000 0.000 -0.014 -0.001 -0.001 -0.322 0.000 0.000 0.001 0.002 0.376 0.000 0.000 0.188 -0.068 0.000 0.153 0.000 -0.000 -0.050 -0.002 -0.001 -0.264 0.001 0.050 0.001 0.001 0.251 -0.001 -0.001 0.000 0.000 0.000 0.280 -0.000 0.000 0.015 0.000 0.000 0.003 0.000 -0.017 -0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 -0.000 0.001 0.000 -0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000 0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.74538 E6 (eV) : -19.9609 E8 (eV) : -17.7845 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390151.80248389801.96184************ -266.91198 -224.98292 -9.33731 Hartree400442.24732400131.88787************ -190.95964 -184.16366 20.31997 E(xc) -2991.48465 -2991.50883 -3009.53559 -0.28603 -0.20442 -0.11403 Local ************************809055.48155 442.62660 411.38899 -15.56724 n-local 305.94230 300.38190 240.00356 0.79943 2.57463 1.66514 augment 3337.10614 3339.09015 3448.97992 0.36225 -1.55768 -0.66557 Kinetic 9879.97417 9869.23541 10137.12810 14.18023 -1.09623 3.98593 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.72304 -39.65169 -26.83091 0.02291 0.01818 -0.01358 ------------------------------------------------------------------------------------- Total -69.15329 -66.89990 -0.17065 -0.16624 1.97688 0.27331 in kB -35.82535 -34.65796 -0.08841 -0.08612 1.02414 0.14159 external pressure = -23.52 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.533E+00 0.244E+00 0.288E+04 0.515E+00 -.219E+00 -.287E+04 0.213E-01 -.212E-01 -.104E+01 -.231E-03 -.102E-04 -.105E-03 0.568E+00 0.638E+00 0.288E+04 -.562E+00 -.619E+00 -.288E+04 -.173E-03 -.196E-01 -.974E+00 -.156E-03 -.190E-03 -.104E-03 0.118E+01 -.178E+00 0.287E+04 -.113E+01 0.195E+00 -.287E+04 -.491E-01 -.174E-01 -.102E+01 -.391E-04 -.172E-04 -.159E-03 0.200E+01 -.185E+00 0.287E+04 -.198E+01 0.212E+00 -.287E+04 -.158E-01 -.261E-01 -.100E+01 0.252E-03 -.226E-03 -.214E-03 0.703E+00 0.731E+00 0.288E+04 -.710E+00 -.715E+00 -.287E+04 0.944E-02 -.149E-01 -.106E+01 0.471E-04 0.200E-04 -.977E-04 0.165E+01 0.199E+01 0.287E+04 -.161E+01 -.192E+01 -.287E+04 -.466E-01 -.645E-01 -.108E+01 0.300E-03 0.937E-04 -.220E-03 0.147E+00 0.182E+01 0.287E+04 -.114E+00 -.178E+01 -.287E+04 -.302E-01 -.387E-01 -.105E+01 -.730E-04 0.401E-03 -.204E-03 0.171E+01 0.310E+00 0.288E+04 -.170E+01 -.317E+00 -.288E+04 -.895E-02 0.701E-02 -.103E+01 0.372E-04 0.431E-05 -.652E-04 -.372E+00 -.991E+00 0.287E+04 0.385E+00 0.101E+01 -.287E+04 -.140E-01 -.149E-01 -.103E+01 0.127E-03 -.231E-03 -.258E-03 -.119E+01 -.151E+01 0.288E+04 0.114E+01 0.150E+01 -.288E+04 0.518E-01 0.551E-02 -.105E+01 -.112E-04 -.150E-03 -.169E-03 -.224E+01 -.220E+00 0.287E+04 0.221E+01 0.218E+00 -.287E+04 0.309E-01 0.412E-02 -.996E+00 -.223E-03 -.185E-03 -.177E-03 0.465E+00 -.175E+01 0.288E+04 -.451E+00 0.176E+01 -.288E+04 -.159E-01 -.133E-01 -.101E+01 0.281E-03 -.172E-03 -.176E-03 -.180E+01 0.116E+01 0.287E+04 0.180E+01 -.114E+01 -.287E+04 0.802E-02 -.131E-01 -.108E+01 -.107E-03 0.159E-03 -.251E-03 -.671E+00 0.277E+00 0.287E+04 0.686E+00 -.258E+00 -.287E+04 -.156E-01 -.173E-01 -.106E+01 -.413E-04 0.394E-03 -.165E-03 -.149E+01 -.574E-01 0.287E+04 0.147E+01 0.464E-01 -.287E+04 0.317E-01 0.129E-01 -.997E+00 -.229E-03 0.805E-04 -.952E-04 0.363E-01 -.663E+00 0.288E+04 -.498E-01 0.671E+00 -.288E+04 0.141E-01 -.343E-02 -.107E+01 0.665E-04 0.251E-04 -.594E-04 -.193E+00 -.156E+01 0.107E+04 0.180E+00 0.158E+01 -.107E+04 0.176E-01 -.303E-01 -.361E+00 -.206E-03 -.121E-03 -.329E-03 -.270E+01 0.896E+00 0.107E+04 0.268E+01 -.861E+00 -.107E+04 0.417E-01 -.490E-01 -.456E+00 0.468E-04 0.190E-03 -.475E-03 -.254E+01 -.195E+01 0.107E+04 0.253E+01 0.201E+01 -.107E+04 0.154E-01 -.616E-01 -.362E+00 -.197E-04 -.576E-04 -.555E-03 0.365E+01 0.922E+00 0.108E+04 -.364E+01 -.879E+00 -.108E+04 -.874E-02 -.578E-01 -.326E+00 0.794E-04 -.149E-03 -.289E-03 -.620E+00 0.106E+01 0.106E+04 0.601E+00 -.106E+01 -.106E+04 0.250E-01 0.143E-01 -.373E+00 -.220E-03 -.498E-04 -.287E-03 0.260E+01 0.308E+01 0.107E+04 -.258E+01 -.311E+01 -.107E+04 -.228E-01 0.284E-01 -.351E+00 -.598E-04 0.875E-04 -.276E-03 0.949E+00 -.211E+01 0.107E+04 -.923E+00 0.211E+01 -.107E+04 -.302E-01 0.204E-01 -.378E+00 0.185E-03 0.412E-04 -.526E-03 0.136E+01 0.185E+01 0.107E+04 -.131E+01 -.187E+01 -.107E+04 -.488E-01 0.234E-01 -.406E+00 0.324E-03 0.136E-03 -.490E-03 -.319E+01 0.831E+00 0.107E+04 0.317E+01 -.763E+00 -.107E+04 0.160E-01 -.710E-01 -.453E+00 -.830E-04 0.308E-03 -.651E-03 -.109E+00 -.560E+01 0.106E+04 0.124E+00 0.564E+01 -.106E+04 -.229E-01 -.332E-01 -.374E+00 0.135E-03 -.197E-03 -.609E-03 0.209E+01 0.125E+01 0.108E+04 -.207E+01 -.125E+01 -.108E+04 -.312E-01 -.185E-01 -.360E+00 -.427E-04 -.574E-04 -.395E-03 0.271E+01 -.519E+01 0.107E+04 -.269E+01 0.521E+01 -.107E+04 -.166E-01 -.170E-01 -.372E+00 0.887E-04 -.298E-03 -.319E-03 -.270E+01 0.380E+01 0.107E+04 0.272E+01 -.380E+01 -.107E+04 -.152E-01 -.113E-01 -.390E+00 0.106E-03 0.238E-03 -.503E-03 -.693E+00 0.882E+00 0.106E+04 0.677E+00 -.901E+00 -.106E+04 0.186E-01 0.747E-02 -.424E+00 -.214E-03 -.152E-03 -.326E-03 -.846E+00 0.475E+01 0.107E+04 0.798E+00 -.476E+01 -.107E+04 0.346E-01 0.413E-03 -.423E+00 -.370E-03 0.198E-03 -.335E-03 0.557E+00 -.235E+01 0.105E+04 -.535E+00 0.222E+01 -.105E+04 -.274E-01 0.123E+00 -.534E+00 0.246E-03 -.120E-03 -.466E-03 0.994E+01 0.171E+02 -.736E+03 -.987E+01 -.171E+02 0.736E+03 -.821E-01 -.484E-02 0.360E+00 -.268E-03 0.452E-04 -.434E-03 0.155E+02 -.466E+01 -.730E+03 -.155E+02 0.466E+01 0.730E+03 0.120E-01 0.203E-02 0.409E+00 0.547E-05 -.138E-03 -.304E-03 0.869E+01 0.917E+01 -.751E+03 -.879E+01 -.916E+01 0.750E+03 0.114E+00 -.377E-02 0.495E+00 0.310E-03 0.170E-03 -.598E-03 0.686E+00 -.311E+01 -.760E+03 -.722E+00 0.306E+01 0.759E+03 0.516E-01 0.405E-01 0.458E+00 0.154E-03 0.828E-04 -.428E-03 0.346E+01 0.139E+02 -.772E+03 -.342E+01 -.138E+02 0.772E+03 -.359E-01 -.195E-01 0.424E+00 -.373E-03 -.703E-04 -.308E-03 -.485E+01 -.633E+01 -.775E+03 0.483E+01 0.631E+01 0.774E+03 0.464E-02 0.104E-01 0.450E+00 0.417E-04 0.112E-04 -.473E-03 0.238E+01 0.468E+01 -.775E+03 -.238E+01 -.469E+01 0.774E+03 -.128E-02 0.648E-02 0.433E+00 0.215E-03 0.152E-03 -.551E-03 0.654E+01 -.523E+01 -.769E+03 -.651E+01 0.530E+01 0.769E+03 -.222E-01 -.877E-01 0.409E+00 -.913E-04 -.256E-03 -.195E-03 -.162E+02 -.696E+01 -.751E+03 0.162E+02 0.691E+01 0.751E+03 -.238E-01 0.469E-01 0.408E+00 0.101E-03 0.206E-03 -.618E-03 -.712E+01 0.145E+02 -.746E+03 0.724E+01 -.145E+02 0.745E+03 -.144E+00 -.110E-01 0.495E+00 -.302E-03 0.161E-03 -.442E-03 -.109E+01 -.731E+01 -.727E+03 0.103E+01 0.731E+01 0.726E+03 0.605E-01 0.179E-01 0.279E+00 -.260E-03 -.288E-04 -.475E-03 -.116E+02 0.621E+01 -.772E+03 0.115E+02 -.624E+01 0.772E+03 0.710E-01 0.158E-01 0.378E+00 0.260E-03 0.275E-03 -.598E-03 -.627E+01 -.168E+02 -.758E+03 0.628E+01 0.168E+02 0.758E+03 -.107E-01 -.600E-01 0.431E+00 0.125E-03 -.597E-04 -.588E-03 -.190E+01 -.260E+01 -.780E+03 0.185E+01 0.261E+01 0.779E+03 0.250E-01 0.651E-02 0.441E+00 0.246E-03 0.438E-06 -.614E-03 0.515E+01 -.201E+02 -.784E+03 -.515E+01 0.199E+02 0.784E+03 -.995E-02 0.214E+00 0.367E-01 -.823E-04 -.318E-03 -.305E-03 -.356E+01 0.724E+01 -.777E+03 0.359E+01 -.722E+01 0.777E+03 -.345E-01 -.477E-01 0.436E+00 -.920E-04 -.238E-03 -.353E-03 0.166E+02 0.585E+02 -.244E+04 -.162E+02 -.590E+02 0.244E+04 -.392E+00 0.452E+00 0.670E+00 -.338E-03 0.293E-04 -.907E-04 0.294E+02 0.562E+02 -.260E+04 -.293E+02 -.564E+02 0.260E+04 -.478E-01 0.146E+00 0.969E+00 0.250E-04 0.656E-04 -.207E-03 0.688E+02 0.531E+02 -.249E+04 -.693E+02 -.541E+02 0.249E+04 0.522E+00 0.964E+00 0.200E+01 0.132E-03 0.172E-03 -.274E-03 -.751E+01 0.704E+02 -.258E+04 0.754E+01 -.703E+02 0.258E+04 -.548E-01 -.333E-01 0.737E+00 -.326E-03 -.163E-03 0.621E-05 0.269E+02 -.828E+02 -.244E+04 -.263E+02 0.837E+02 0.244E+04 -.583E+00 -.901E+00 0.264E+01 -.237E-03 -.924E-04 -.196E-03 0.145E+02 -.229E+02 -.262E+04 -.146E+02 0.231E+02 0.262E+04 0.101E+00 -.188E+00 0.905E+00 -.148E-03 -.375E-03 -.808E-04 0.507E+02 -.217E+02 -.256E+04 -.512E+02 0.220E+02 0.256E+04 0.525E+00 -.251E+00 0.131E+01 0.147E-03 0.123E-04 -.228E-03 0.736E+01 0.807E+01 -.263E+04 -.740E+01 -.800E+01 0.263E+04 0.443E-01 -.794E-01 0.973E+00 0.326E-04 -.594E-04 -.190E-03 0.889E+01 0.108E+02 -.263E+04 -.895E+01 -.109E+02 0.263E+04 0.624E-01 0.154E+00 0.963E+00 0.325E-03 0.133E-03 -.203E-03 -.111E+02 0.123E+02 -.261E+04 0.109E+02 -.123E+02 0.261E+04 0.175E+00 -.545E-02 0.953E+00 0.288E-03 0.303E-03 -.181E-03 -.313E+02 0.191E+02 -.262E+04 0.313E+02 -.191E+02 0.262E+04 0.201E-01 -.401E-02 0.920E+00 -.229E-04 -.932E-04 -.322E-04 -.805E+02 0.241E+02 -.253E+04 0.805E+02 -.242E+02 0.253E+04 0.533E-02 0.925E-01 0.330E+00 -.766E-04 0.173E-03 -.316E-04 -.170E+02 -.312E+02 -.262E+04 0.170E+02 0.312E+02 0.262E+04 -.397E-01 -.453E-03 0.101E+01 0.244E-03 0.561E-04 -.213E-03 -.421E+02 -.767E+02 -.246E+04 0.424E+02 0.766E+02 0.246E+04 -.304E+00 0.634E-01 0.515E+00 -.128E-03 -.372E-04 -.126E-03 -.443E+01 -.576E+02 -.261E+04 0.456E+01 0.578E+02 0.261E+04 -.129E+00 -.261E+00 0.101E+01 -.126E-03 -.253E-03 -.122E-03 -.460E+02 -.295E+02 -.260E+04 0.460E+02 0.295E+02 0.260E+04 0.436E-01 -.143E-01 0.976E+00 0.226E-03 0.131E-03 -.233E-03 -.102E+02 0.274E+02 -.210E+03 0.936E+01 -.275E+02 0.199E+03 0.858E+00 -.397E+00 0.885E+01 -.234E-04 0.131E-04 0.201E-04 -.209E+02 0.403E+01 -.226E+03 0.217E+02 -.648E+01 0.217E+03 -.774E+00 0.187E+01 0.743E+01 -.178E-04 -.963E-05 0.199E-04 -.105E+02 0.433E+02 -.319E+03 0.147E+02 -.475E+02 0.323E+03 -.434E+01 0.449E+01 -.371E+01 0.118E-04 -.102E-04 -.577E-05 0.234E+02 -.854E+02 -.346E+03 -.238E+02 0.920E+02 0.350E+03 0.347E+00 -.690E+01 -.422E+01 0.100E-04 -.245E-04 -.288E-04 -.109E+03 -.248E+03 -.170E+04 0.112E+03 0.286E+03 0.171E+04 -.243E+01 -.370E+02 -.771E+01 -.869E-04 -.133E-03 0.146E-04 0.157E+03 -.225E+02 -.182E+04 -.180E+03 0.877E+01 0.179E+04 0.228E+02 0.141E+02 0.307E+02 0.547E-04 -.646E-04 -.119E-03 -.182E+03 0.252E+03 -.171E+04 0.204E+03 -.282E+03 0.173E+04 -.223E+02 0.305E+02 -.259E+02 -.158E-03 0.103E-03 -.115E-04 0.262E+03 0.801E+02 -.171E+04 -.305E+03 -.878E+02 0.171E+04 0.443E+02 0.754E+01 -.650E+01 0.685E-04 -.573E-04 -.515E-04 -.128E+03 -.506E+02 -.182E+04 0.130E+03 0.561E+02 0.184E+04 -.297E+01 -.531E+01 -.182E+02 -.892E-04 -.682E-04 -.498E-04 ----------------------------------------------------------------------------------------------- -.353E+02 -.873E+01 0.189E+02 -.853E-13 0.171E-12 0.216E-10 0.353E+02 0.873E+01 -.189E+02 -.226E-03 -.261E-03 -.193E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99509 6.36361 0.02736 0.003108 0.003731 -0.007580 9.61186 8.76559 0.02129 0.005432 -0.001090 0.004908 8.22672 6.36542 0.03324 0.002359 -0.000159 -0.006009 6.83905 8.76428 0.03834 0.005106 0.001432 0.002972 12.37958 3.96279 0.02864 0.002506 0.001538 -0.010417 10.99825 1.56039 0.03502 -0.005254 0.002439 -0.007667 9.61190 3.96407 0.03209 0.002346 -0.001979 -0.003400 2.68141 1.56160 0.02027 0.000573 -0.000099 0.000416 15.15561 8.76480 0.04315 -0.001569 0.000058 -0.002217 13.76639 6.36620 0.02642 0.003731 0.001122 -0.006968 12.38104 8.76498 0.02906 -0.000005 0.001734 -0.000553 5.45495 6.36470 0.03204 -0.001549 0.002486 -0.014001 8.22527 1.56220 0.03205 0.003866 -0.000752 -0.003287 6.84217 3.96251 0.03459 -0.000410 0.002270 -0.015402 5.45353 1.56095 0.02908 0.006341 0.001923 -0.007799 4.06769 3.96222 0.02482 0.000644 0.004294 -0.021375 12.38055 7.16026 2.32193 0.004454 -0.006180 -0.006935 10.99224 4.75699 2.32900 0.022320 -0.013748 -0.019537 9.61068 7.16270 2.32404 0.001759 -0.006663 -0.015330 13.76530 4.75920 2.31069 -0.003770 -0.015436 -0.021137 10.99583 9.55851 2.32693 0.005656 0.005745 -0.005924 4.06691 2.35541 2.31607 -0.010725 0.002430 -0.026124 8.22800 9.55834 2.32300 -0.003531 0.015170 -0.021390 12.38008 2.35073 2.32219 0.007494 0.004440 0.001492 8.22583 4.75966 2.33003 -0.007824 -0.003393 -0.024099 6.83712 7.15713 2.33477 -0.006603 -0.001731 -0.025493 5.45369 4.75732 2.31901 -0.013149 -0.014956 -0.026947 15.15608 7.15728 2.33093 -0.001692 -0.004347 -0.011576 9.61296 2.35334 2.32831 0.002293 -0.007129 -0.004270 13.76687 9.55895 2.33118 0.002282 -0.011390 -0.001352 6.84144 2.35617 2.32736 -0.014247 0.000071 -0.012000 16.54115 9.54696 2.34621 -0.004791 -0.007536 -0.002106 5.45611 3.14340 4.56957 -0.009414 -0.007943 0.018147 4.05904 5.54519 4.55725 0.005720 -0.000006 0.047575 2.66297 3.14327 4.56026 0.010773 0.001427 0.020024 12.37234 5.54669 4.57139 0.014877 -0.006811 0.010649 6.84277 0.75372 4.58770 0.000078 -0.006399 0.020566 10.99555 7.95195 4.58347 -0.008271 -0.009617 0.023027 4.06464 0.75253 4.58211 0.000197 -0.002556 0.008780 13.76666 7.95969 4.58167 0.000744 -0.015540 0.022638 9.61188 5.54694 4.58517 -0.017479 -0.001812 0.005774 8.23840 3.14692 4.58608 -0.022976 0.002063 0.009433 6.83572 5.54435 4.57668 -0.008275 0.016176 0.055376 10.98910 3.14508 4.59200 0.010910 -0.013073 0.016802 8.22414 7.95963 4.57961 -0.000847 -0.025087 0.029712 1.28951 0.74414 4.58856 -0.015942 0.010555 0.014220 5.45248 7.93483 4.61923 -0.000456 -0.038995 0.051919 9.61299 0.74742 4.59468 -0.006599 -0.019091 0.024104 6.84835 3.91454 6.86468 0.003373 0.011891 0.007956 5.44932 1.53147 6.88715 0.003126 0.013931 -0.040991 4.03468 3.90617 6.81318 0.023288 -0.008086 0.004714 8.22623 1.53838 6.90245 -0.021865 -0.004733 -0.026347 5.44762 6.31928 6.88238 -0.032774 -0.026623 0.086855 15.14269 8.74814 6.90193 0.002503 -0.018321 -0.030177 13.73821 6.34919 6.83903 0.012195 -0.024231 -0.000531 12.37446 8.74887 6.88898 0.005192 -0.012640 -0.018931 2.66788 1.53013 6.88343 0.005407 0.015714 -0.025944 12.36481 3.94079 6.88438 0.001943 -0.011062 -0.042431 10.99006 1.54152 6.89784 -0.010899 -0.006380 -0.012373 9.60921 3.93905 6.91947 -0.023427 0.003506 -0.045360 9.60885 8.74447 6.88746 -0.020761 -0.017054 -0.028635 8.23402 6.35089 6.85391 -0.032093 -0.045654 -0.000207 6.84001 8.74974 6.90029 -0.004236 -0.035962 -0.033524 10.98787 6.34497 6.88996 0.001979 -0.011533 -0.041592 8.45528 3.35774 9.53768 0.013984 -0.553240 -2.038474 8.11029 5.35883 8.94215 0.016704 -0.573320 -1.001963 5.48667 4.86416 9.61089 -0.186877 0.271998 0.043271 4.84156 6.29329 9.61226 -0.080814 -0.223350 -0.041647 8.02024 5.63589 9.87712 0.195105 0.912266 1.372766 4.86829 5.46343 9.08805 0.220619 0.370311 0.340729 8.56569 3.29055 10.48174 -0.095226 0.089069 1.448511 6.29195 4.34936 11.09819 1.332856 -0.155785 -0.309772 7.77520 4.58643 11.07863 -1.289492 0.201704 0.376462 ----------------------------------------------------------------------------------- total drift: -0.000497 -0.000097 0.001460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0765667906 eV energy without entropy= -455.0766308007 energy(sigma->0) = -455.07658813 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.213 7.203 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.792 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.199 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.275 7.197 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.199 7.840 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.197 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.199 7.837 42 0.366 0.272 7.199 7.837 43 0.366 0.274 7.197 7.838 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.189 7.829 48 0.365 0.273 7.198 7.836 49 0.376 0.217 7.216 7.809 50 0.375 0.214 7.203 7.792 51 0.372 0.214 7.213 7.799 52 0.376 0.217 7.201 7.794 53 0.355 0.222 7.191 7.768 54 0.374 0.211 7.208 7.793 55 0.375 0.213 7.210 7.799 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.201 7.792 58 0.375 0.214 7.204 7.792 59 0.376 0.215 7.201 7.791 60 0.376 0.217 7.207 7.800 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.213 7.815 63 0.373 0.211 7.207 7.792 64 0.375 0.215 7.202 7.792 65 1.199 0.694 0.384 2.278 66 1.155 0.692 0.351 2.199 67 1.120 0.658 0.331 2.109 68 1.166 0.613 0.345 2.125 69 0.149 0.640 0.000 0.789 70 0.147 0.638 0.000 0.786 71 0.151 0.635 0.000 0.786 72 0.153 0.624 0.000 0.778 73 0.521 0.667 0.097 1.284 -------------------------------------------------- tot 29.45 21.47 462.35 513.26 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): 6514.618 User time (sec): 4991.820 System time (sec): 1522.798 Elapsed time (sec): 6527.280 Maximum memory used (kb): 218616. Average memory used (kb): N/A Minor page faults: 160820 Major page faults: 0 Voluntary context switches: 3501