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 2024.09.19 02:18:04 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 0.662 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.81 5 0.910 0.412 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.412 0.001- 5 2.77 1 2.77 3 2.77 6 2.77 14 2.77 13 2.77 18 2.80 29 2.80 25 2.81 8 0.160 0.163 0.001- 6 2.77 5 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.81 9 0.910 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.80 10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 3 2.77 4 2.77 10 2.77 28 2.80 26 2.80 27 2.81 13 0.660 0.162 0.001- 9 2.77 14 2.77 6 2.77 11 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.81 14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 19 2.77 20 2.77 25 2.77 5 2.80 7 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 31 2.77 30 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77 21 2.77 15 2.80 16 2.80 8 2.81 23 0.244 0.996 0.080- 39 2.76 46 2.77 24 2.77 21 2.77 19 2.77 22 2.77 45 2.77 32 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.246 0.080- 35 2.76 46 2.76 22 2.77 23 2.77 44 2.77 20 2.77 18 2.77 29 2.77 32 2.78 5 2.80 8 2.80 6 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 42 2.77 27 2.77 31 2.77 19 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.081- 34 2.75 28 2.77 43 2.77 33 2.77 26 2.77 20 2.77 25 2.77 31 2.77 22 2.77 14 2.80 16 2.80 12 2.81 28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.77 30 2.78 47 2.78 12 2.80 10 2.80 9 2.80 29 0.744 0.246 0.080- 42 2.76 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.80 31 0.493 0.246 0.080- 33 2.76 37 2.77 42 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 14 2.80 15 2.80 13 2.81 32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 27 2.77 43 2.77 22 2.77 37 2.77 42 2.77 34 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.077 0.578 0.158- 27 2.75 20 2.75 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78 43 2.78 55 2.79 51 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.75 24 2.76 22 2.76 20 2.77 34 2.77 36 2.77 46 2.77 39 2.77 44 2.77 33 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 30 2.76 31 2.77 21 2.77 48 2.77 40 2.77 33 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78 37 2.78 61 2.79 56 2.79 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.80 40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 25 2.76 42 2.76 44 2.76 18 2.77 36 2.77 43 2.77 38 2.78 19 2.78 45 2.78 64 2.79 62 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.82 43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.76 29 2.77 36 2.77 48 2.77 24 2.77 18 2.77 46 2.77 35 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 23 2.77 46 2.77 43 2.77 41 2.78 61 2.79 63 2.79 62 2.81 46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.77 48 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 28 2.78 53 2.78 63 2.78 46 2.78 54 2.79 32 2.79 48 2.79 48 0.827 0.079 0.158- 32 2.76 30 2.76 42 2.77 37 2.77 46 2.77 44 2.77 29 2.77 40 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 62 2.78 42 2.78 53 2.79 33 2.79 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80 33 2.80 51 0.161 0.407 0.236- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.81 52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.76 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.81 53 0.161 0.659 0.237- 68 2.63 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.79 63 2.80 51 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.79 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.79 51 2.81 56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 58 2.77 60 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79 39 2.80 62 0.412 0.661 0.237- 66 2.24 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.79 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.601 0.342 0.328- 71 0.90 66 2.24 66 0.454 0.562 0.307- 69 1.04 62 2.24 65 2.24 67 0.247 0.503 0.327- 70 1.02 68 1.56 68 0.119 0.654 0.326- 70 0.97 67 1.56 53 2.63 69 0.427 0.594 0.341- 66 1.04 70 0.154 0.564 0.311- 68 0.97 67 1.02 71 0.601 0.342 0.359- 65 0.90 72 0.335 0.451 0.383- 73 0.461 0.478 0.380- 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) 0.660212490 0.662485230 0.001155250 0.410311990 0.912530700 0.001063390 0.410394030 0.662481270 0.001279220 0.160275740 0.912539680 0.001263190 0.910288270 0.412380660 0.001227370 0.910348760 0.162454520 0.001167260 0.660371470 0.412484300 0.001156670 0.160160980 0.162526210 0.001040270 0.910309780 0.912529390 0.001358440 0.910182130 0.662517570 0.001216520 0.660168180 0.912508960 0.001217100 0.160348880 0.662430070 0.001215870 0.660343860 0.162436070 0.001162600 0.410384020 0.412450490 0.001337920 0.410327630 0.162418480 0.001248960 0.160325020 0.412381250 0.001245510 0.743708850 0.745554740 0.080265850 0.743706470 0.495543170 0.080309730 0.493492990 0.745833490 0.080336940 0.993947370 0.495617780 0.080267260 0.493651650 0.995587640 0.080337500 0.243760700 0.245694160 0.080314930 0.243766970 0.995752370 0.080098090 0.994042150 0.245622210 0.080376540 0.493250650 0.495879190 0.080479270 0.243571720 0.745328690 0.080517430 0.243581730 0.495668820 0.080523200 0.994194130 0.745129930 0.080482760 0.743816130 0.245581560 0.080248550 0.743736300 0.995484290 0.080342600 0.493320110 0.245777110 0.080417970 0.994262140 0.994644070 0.080627560 0.327714600 0.328421620 0.158091420 0.077098670 0.578095220 0.157691250 0.077188270 0.328217990 0.157841560 0.827102380 0.577948750 0.157698740 0.577530240 0.078715680 0.157942880 0.577313640 0.828131430 0.157873280 0.327296230 0.078262310 0.157807550 0.827077080 0.828786610 0.157809370 0.577470090 0.577693460 0.158108270 0.577905890 0.328314560 0.158014420 0.327343830 0.578332780 0.158280580 0.826909640 0.328387930 0.158102530 0.327290630 0.828483920 0.157868310 0.076973290 0.078367260 0.157785270 0.078322260 0.826642080 0.158886710 0.827204640 0.078542850 0.157944730 0.413629780 0.408691200 0.236987880 0.411569800 0.160080700 0.236815020 0.160774270 0.407431630 0.235551890 0.661006340 0.160927770 0.237533920 0.161138380 0.659418670 0.236944420 0.909762230 0.911937300 0.236937910 0.908173410 0.661741900 0.235834860 0.660368540 0.911319040 0.236809570 0.161076130 0.160025870 0.236799100 0.910147980 0.410604500 0.236877410 0.910771230 0.160878720 0.236879580 0.661258470 0.410159270 0.238078170 0.411132660 0.910403070 0.236812630 0.411995320 0.660506190 0.237255930 0.161428490 0.911388160 0.236887190 0.660746800 0.660549530 0.236888980 0.601036440 0.341516810 0.328391920 0.453758960 0.561501800 0.306933370 0.247049340 0.503195590 0.326827610 0.119050380 0.654039360 0.325804130 0.427127230 0.593799810 0.340942010 0.153909150 0.564429460 0.311092590 0.600783730 0.342332630 0.359204760 0.335056780 0.451363610 0.383167360 0.461107670 0.478478320 0.380474550 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) 0.66021249 0.66248523 0.00115525 0.41031199 0.91253070 0.00106339 0.41039403 0.66248127 0.00127922 0.16027574 0.91253968 0.00126319 0.91028827 0.41238066 0.00122737 0.91034876 0.16245452 0.00116726 0.66037147 0.41248430 0.00115667 0.16016098 0.16252621 0.00104027 0.91030978 0.91252939 0.00135844 0.91018213 0.66251757 0.00121652 0.66016818 0.91250896 0.00121710 0.16034888 0.66243007 0.00121587 0.66034386 0.16243607 0.00116260 0.41038402 0.41245049 0.00133792 0.41032763 0.16241848 0.00124896 0.16032502 0.41238125 0.00124551 0.74370885 0.74555474 0.08026585 0.74370647 0.49554317 0.08030973 0.49349299 0.74583349 0.08033694 0.99394737 0.49561778 0.08026726 0.49365165 0.99558764 0.08033750 0.24376070 0.24569416 0.08031493 0.24376697 0.99575237 0.08009809 0.99404215 0.24562221 0.08037654 0.49325065 0.49587919 0.08047927 0.24357172 0.74532869 0.08051743 0.24358173 0.49566882 0.08052320 0.99419413 0.74512993 0.08048276 0.74381613 0.24558156 0.08024855 0.74373630 0.99548429 0.08034260 0.49332011 0.24577711 0.08041797 0.99426214 0.99464407 0.08062756 0.32771460 0.32842162 0.15809142 0.07709867 0.57809522 0.15769125 0.07718827 0.32821799 0.15784156 0.82710238 0.57794875 0.15769874 0.57753024 0.07871568 0.15794288 0.57731364 0.82813143 0.15787328 0.32729623 0.07826231 0.15780755 0.82707708 0.82878661 0.15780937 0.57747009 0.57769346 0.15810827 0.57790589 0.32831456 0.15801442 0.32734383 0.57833278 0.15828058 0.82690964 0.32838793 0.15810253 0.32729063 0.82848392 0.15786831 0.07697329 0.07836726 0.15778527 0.07832226 0.82664208 0.15888671 0.82720464 0.07854285 0.15794473 0.41362978 0.40869120 0.23698788 0.41156980 0.16008070 0.23681502 0.16077427 0.40743163 0.23555189 0.66100634 0.16092777 0.23753392 0.16113838 0.65941867 0.23694442 0.90976223 0.91193730 0.23693791 0.90817341 0.66174190 0.23583486 0.66036854 0.91131904 0.23680957 0.16107613 0.16002587 0.23679910 0.91014798 0.41060450 0.23687741 0.91077123 0.16087872 0.23687958 0.66125847 0.41015927 0.23807817 0.41113266 0.91040307 0.23681263 0.41199532 0.66050619 0.23725593 0.16142849 0.91138816 0.23688719 0.66074680 0.66054953 0.23688898 0.60103644 0.34151681 0.32839192 0.45375896 0.56150180 0.30693337 0.24704934 0.50319559 0.32682761 0.11905038 0.65403936 0.32580413 0.42712723 0.59379981 0.34094201 0.15390915 0.56442946 0.31109259 0.60078373 0.34233263 0.35920476 0.33505678 0.45136361 0.38316736 0.46110767 0.47847832 0.38047455 position of ions in cartesian coordinates (Angst): 10.99216206 6.36087591 0.03356280 9.60765482 8.76169654 0.03089404 8.22242814 6.36083789 0.03716443 6.83557802 8.76178276 0.03669872 12.37828500 3.95948783 0.03565806 10.99350285 1.55981295 0.03391172 9.60805727 3.96048293 0.03360405 2.67664431 1.56050129 0.03022235 15.15107242 8.76168396 0.03946596 13.76372942 6.36118642 0.03534284 12.37766458 8.76148780 0.03535969 5.44991906 6.36034629 0.03532396 8.22162156 1.55963580 0.03377633 6.83628430 3.96015831 0.03886980 5.44961943 1.55946691 0.03628530 4.06352166 3.95949350 0.03618507 12.37836934 7.15847082 2.33191659 10.99241658 4.75797568 2.33319141 9.60579667 7.16114725 2.33398192 13.76722569 4.75869205 2.33195755 10.99205510 9.55917076 2.33399819 4.06454323 2.35904137 2.33334248 8.22252213 9.56075242 2.32704276 12.38243883 2.35835054 2.33513240 8.21750098 4.76120199 2.33811695 6.83214653 7.15630039 2.33922559 5.44828077 4.75918211 2.33939323 15.15311936 7.15439199 2.33821835 9.60798295 2.35796024 2.33141398 13.76414537 9.55817844 2.33414636 6.83184296 2.35983782 2.33633604 16.53704227 9.55011103 2.34242514 5.45392706 3.15335207 4.59293715 4.05942648 5.55060218 4.58131125 2.67523820 3.15139691 4.58567812 12.37382971 5.54919584 4.58152885 6.83937564 0.75579145 4.58862171 10.99132216 7.95133390 4.58659966 4.06254328 0.75143840 4.58469005 13.76405608 7.95762463 4.58474292 9.60476661 5.54674466 4.59342669 8.22717908 3.15232413 4.59070012 6.83518613 5.55288312 4.59843271 10.98826516 3.15302859 4.59325993 8.22129638 7.95471834 4.58645527 1.28781998 0.75244608 4.58404276 5.45079913 7.93703385 4.61604225 9.60653235 0.75413202 4.58867546 6.85143028 3.92406335 6.88506966 5.45043188 1.53702063 6.88004766 4.04106449 3.91196954 6.84335069 8.22060523 1.54515381 6.90093344 5.44197863 6.33143222 6.88380704 15.14171957 8.75599899 6.88361791 13.73715906 6.35373880 6.85157165 12.37328969 8.75006274 6.87988932 2.67292998 1.53649418 6.87958514 12.36688356 3.94243397 6.88186024 10.98945136 1.54468285 6.88192328 9.60500266 3.93815907 6.91674521 9.60495910 8.74126802 6.87997822 8.22923273 6.34187409 6.89285716 6.84197505 8.75072640 6.88214437 10.98735545 6.34229022 6.88219638 8.55681114 3.27908601 9.54057754 8.14343620 5.39127985 8.91715489 5.52845007 4.83145067 9.49513056 4.94553330 6.27978258 9.46539600 8.02721527 5.70139037 9.90518793 4.83526105 5.41938989 9.03799027 8.55853183 3.28691914 10.43576488 6.21685171 4.33378404 11.13193622 7.76467418 4.59412691 11.05370359 -------------------------------------------------------------------------------------------------------- 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 4609 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4228138E+04 (-0.2539073E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14311.671309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433348 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405633.06133183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02424120 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00265130 eigenvalues EBANDS = 2474.44264390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.13827140 eV energy without entropy = 4228.13562010 energy(sigma->0) = 4228.13738763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4332578E+04 (-0.3928763E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14311.671309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433348 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405633.06133183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02424120 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00050928 eigenvalues EBANDS = -1858.13325593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.43977045 eV energy without entropy = -104.44027973 energy(sigma->0) = -104.43994021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3215180E+03 (-0.3010097E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14311.671309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433348 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405633.06133183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02424120 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00629569 eigenvalues EBANDS = -2179.65708029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.95780840 eV energy without entropy = -425.96410409 energy(sigma->0) = -425.95990696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.8538466E+01 (-0.8419115E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14311.671309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433348 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405633.06133183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02424120 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01069492 eigenvalues EBANDS = -2188.19994515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.49627404 eV energy without entropy = -434.50696896 energy(sigma->0) = -434.49983901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.2958504E+00 (-0.2950850E+00) number of electron 674.0000010 magnetization 69.7871385 augmentation part 188.7126911 magnetization 54.6261548 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14311.671309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98308E+01 rms(broyden)= 0.98304E+01 rms(prec ) = 0.98994E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433348 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405633.06133183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02424120 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01078222 eigenvalues EBANDS = -2188.49588286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79212444 eV energy without entropy = -434.80290666 energy(sigma->0) = -434.79571851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.5695566E+02 (-0.1149598E+02) number of electron 674.0000010 magnetization 66.5046211 augmentation part 198.5105357 magnetization 48.1428270 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.108623 electrons x Angstroem Tr[quadrupol] -14302.088015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction -0.075014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67302E+01 rms(broyden)= 0.67300E+01 rms(prec ) = 0.69216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 1.0510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57697860 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404893.41379943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.18848720 PAW double counting = 51980.61665082 -50271.80171109 entropy T*S EENTRO = 0.00189685 eigenvalues EBANDS = -2789.21877447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.83646188 eV energy without entropy = -377.83835874 energy(sigma->0) = -377.83709417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9912 total energy-change (2. order) :-0.1156037E+03 (-0.1546608E+02) number of electron 674.0000010 magnetization 63.3847503 augmentation part 194.5333490 magnetization 52.7571793 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.830660 electrons x Angstroem Tr[quadrupol] -14325.077875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020186 eV added-field ion interaction -16.775062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89037E+01 rms(broyden)= 0.89035E+01 rms(prec ) = 0.99502E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8734 1.3953 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.85708964 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405694.33963701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.32942458 PAW double counting = 56918.82788688 -55255.30551173 entropy T*S EENTRO = 0.00227979 eigenvalues EBANDS = -2028.02545451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.44011272 eV energy without entropy = -493.44239251 energy(sigma->0) = -493.44087265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9891 total energy-change (2. order) : 0.1023545E+03 (-0.5924781E+01) number of electron 674.0000011 magnetization 61.8301011 augmentation part 201.2133992 magnetization 46.4339715 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.699684 electrons x Angstroem Tr[quadrupol] -14313.925932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014322 eV added-field ion interaction 14.130032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42240E+01 rms(broyden)= 0.42238E+01 rms(prec ) = 0.52255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8930 1.7991 0.5789 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.76804754 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405113.72231324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.24209968 PAW double counting = 60031.86920035 -58403.27582901 entropy T*S EENTRO = 0.00156127 eigenvalues EBANDS = -2507.18222541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.08564919 eV energy without entropy = -391.08721046 energy(sigma->0) = -391.08616961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10275 total energy-change (2. order) :-0.1349191E+03 (-0.4929445E+01) number of electron 674.0000010 magnetization 59.4338120 augmentation part 196.8632439 magnetization 46.5319448 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.348443 electrons x Angstroem Tr[quadrupol] -14306.409267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.328016 eV added-field ion interaction -47.640287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91363E+01 rms(broyden)= 0.91361E+01 rms(prec ) = 0.12767E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 2.2069 0.7487 0.3040 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.68403551 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405005.86254443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.02727395 PAW double counting = 60808.72202345 -59185.13220088 entropy T*S EENTRO = 0.00982387 eigenvalues EBANDS = -2681.66699217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.00477106 eV energy without entropy = -526.01459493 energy(sigma->0) = -526.00804568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10559 total energy-change (2. order) : 0.1367825E+03 (-0.4334091E+01) number of electron 674.0000011 magnetization 57.9363722 augmentation part 201.4725859 magnetization 41.0702816 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.974379 electrons x Angstroem Tr[quadrupol] -14314.029192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027776 eV added-field ion interaction 5.141490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39576E+01 rms(broyden)= 0.39572E+01 rms(prec ) = 0.43313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7593 2.2928 0.7549 0.3857 0.2569 0.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76605199 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405133.81505178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.36177858 PAW double counting = 61971.88833728 -60359.34254105 entropy T*S EENTRO = 0.00349294 eigenvalues EBANDS = -2463.29812355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.22224595 eV energy without entropy = -389.22573890 energy(sigma->0) = -389.22341027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9801 total energy-change (2. order) : 0.1656192E+02 (-0.8173580E+00) number of electron 674.0000010 magnetization 57.0384021 augmentation part 201.4988044 magnetization 40.4848271 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.327683 electrons x Angstroem Tr[quadrupol] -14313.121476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003141 eV added-field ion interaction 2.706766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17680E+01 rms(broyden)= 0.17679E+01 rms(prec ) = 0.18606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7250 1.9818 0.8007 0.8007 0.3679 0.2915 0.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35596285 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405135.02114628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.38097051 PAW double counting = 62279.88331826 -60668.62577589 entropy T*S EENTRO = -0.00964981 eigenvalues EBANDS = -2440.83781898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.66032970 eV energy without entropy = -372.65067989 energy(sigma->0) = -372.65711310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) :-0.4739708E+01 (-0.4816658E+00) number of electron 674.0000010 magnetization 56.1914224 augmentation part 201.0120916 magnetization 39.6176681 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.005140 electrons x Angstroem Tr[quadrupol] -14312.481617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.011787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13011E+01 rms(broyden)= 0.13010E+01 rms(prec ) = 0.14062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6864 1.9407 0.8334 0.8334 0.4825 0.3034 0.3034 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64054962 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405141.03061250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.05732063 PAW double counting = 61610.75620854 -59990.61083916 entropy T*S EENTRO = -0.00140110 eigenvalues EBANDS = -2442.42507296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.40003730 eV energy without entropy = -377.39863620 energy(sigma->0) = -377.39957027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) :-0.2413525E+01 (-0.1491262E+00) number of electron 674.0000010 magnetization 53.8142904 augmentation part 200.8301361 magnetization 37.4469519 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.012749 electrons x Angstroem Tr[quadrupol] -14312.781388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.008804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11589E+01 rms(broyden)= 0.11589E+01 rms(prec ) = 0.12324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 1.9773 0.9681 0.9681 0.7342 0.1076 0.3287 0.3287 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66113711 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405158.96312791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.17044209 PAW double counting = 61554.12789581 -59932.63860373 entropy T*S EENTRO = 0.00139484 eigenvalues EBANDS = -2426.38650996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.81356211 eV energy without entropy = -379.81495695 energy(sigma->0) = -379.81402706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.3788437E+01 (-0.1054283E+00) number of electron 674.0000011 magnetization 51.6242700 augmentation part 200.5630399 magnetization 35.6601345 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.044900 electrons x Angstroem Tr[quadrupol] -14314.139618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 0.370887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10679E+01 rms(broyden)= 0.10679E+01 rms(prec ) = 0.11298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 2.0874 1.0198 1.0198 0.9329 0.4667 0.1076 0.3654 0.2801 0.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02316529 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405210.09593864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54196862 PAW double counting = 61612.70745655 -59990.55148932 entropy T*S EENTRO = -0.00759341 eigenvalues EBANDS = -2377.43337825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60199952 eV energy without entropy = -383.59440611 energy(sigma->0) = -383.59946838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.2607198E+01 (-0.5838027E-01) number of electron 674.0000010 magnetization 49.3747042 augmentation part 200.4057291 magnetization 33.4911267 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.076130 electrons x Angstroem Tr[quadrupol] -14315.114369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 0.401715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89957E+00 rms(broyden)= 0.89955E+00 rms(prec ) = 0.98284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.1411 1.0485 1.0485 1.0149 0.5476 0.1076 0.3731 0.3026 0.3026 0.2151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05388302 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405246.36706864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.62312365 PAW double counting = 61683.20554666 -60061.47514088 entropy T*S EENTRO = -0.00444744 eigenvalues EBANDS = -2341.45890303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.20919703 eV energy without entropy = -386.20474958 energy(sigma->0) = -386.20771455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.2762084E+01 (-0.5620186E-01) number of electron 674.0000010 magnetization 45.1991927 augmentation part 200.3182737 magnetization 29.7197551 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.066968 electrons x Angstroem Tr[quadrupol] -14315.751403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 0.553177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69936E+00 rms(broyden)= 0.69934E+00 rms(prec ) = 0.73680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7560 2.0776 1.6595 1.1353 0.7779 0.7779 0.6471 0.1076 0.3527 0.2950 0.2709 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20538389 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405268.47808490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.74189666 PAW double counting = 61687.44279648 -60066.08982701 entropy T*S EENTRO = -0.00745026 eigenvalues EBANDS = -2319.99980541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97128091 eV energy without entropy = -388.96383065 energy(sigma->0) = -388.96879749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12061 total energy-change (2. order) :-0.5718947E+01 (-0.1896164E+00) number of electron 674.0000010 magnetization 40.7206768 augmentation part 200.1808203 magnetization 26.5175304 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.004907 electrons x Angstroem Tr[quadrupol] -14316.508643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.025892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74583E+00 rms(broyden)= 0.74581E+00 rms(prec ) = 0.79168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 2.4039 2.4039 1.0376 0.8263 0.8263 0.6746 0.1076 0.3344 0.3344 0.3078 0.2500 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67822921 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405294.76213501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.42071898 PAW double counting = 61539.29503977 -59916.94985501 entropy T*S EENTRO = -0.01061654 eigenvalues EBANDS = -2296.57541904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.69022802 eV energy without entropy = -394.67961147 energy(sigma->0) = -394.68668917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12145 total energy-change (2. order) :-0.4733202E+01 (-0.2013518E+00) number of electron 674.0000010 magnetization 38.0119232 augmentation part 200.1053248 magnetization 25.3230152 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.068716 electrons x Angstroem Tr[quadrupol] -14316.884358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -2.207793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70970E+00 rms(broyden)= 0.70969E+00 rms(prec ) = 0.78714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8074 2.5971 2.5971 0.8469 0.8469 0.8561 0.8561 0.3832 0.3832 0.1076 0.2992 0.2742 0.2381 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44440631 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405307.88896444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.72199969 PAW double counting = 61341.26962140 -59717.28006707 entropy T*S EENTRO = -0.01464281 eigenvalues EBANDS = -2284.88959242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.42342972 eV energy without entropy = -399.40878690 energy(sigma->0) = -399.41854878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11329 total energy-change (2. order) :-0.2691921E+01 (-0.8405252E-01) number of electron 674.0000010 magnetization 34.3219617 augmentation part 200.1017701 magnetization 22.7150426 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.087007 electrons x Angstroem Tr[quadrupol] -14316.927836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction -4.093466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64086E+00 rms(broyden)= 0.64085E+00 rms(prec ) = 0.70263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8150 3.0979 2.4966 0.9044 0.9044 0.8222 0.8222 0.4690 0.4690 0.1076 0.3242 0.2831 0.2831 0.2135 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.55865039 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405305.86259083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.93182206 PAW double counting = 61252.80893272 -59628.08424329 entropy T*S EENTRO = -0.02089522 eigenvalues EBANDS = -2286.66083591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.11535045 eV energy without entropy = -402.09445523 energy(sigma->0) = -402.10838538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11879 total energy-change (2. order) :-0.3191030E+01 (-0.1163699E+00) number of electron 674.0000010 magnetization 29.7475185 augmentation part 200.0738360 magnetization 19.6122005 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.076909 electrons x Angstroem Tr[quadrupol] -14316.979868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction -3.618364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57318E+00 rms(broyden)= 0.57317E+00 rms(prec ) = 0.61698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9010 4.2651 2.2520 1.1772 1.1772 0.7565 0.7565 0.7457 0.6338 0.1076 0.3546 0.3110 0.3110 0.2551 0.2133 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03380077 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405298.50915518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.59668143 PAW double counting = 61195.94401981 -59570.93912051 entropy T*S EENTRO = -0.01402870 eigenvalues EBANDS = -2295.63238802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.30638077 eV energy without entropy = -405.29235207 energy(sigma->0) = -405.30170454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12277 total energy-change (2. order) :-0.3155989E+01 (-0.1307838E+00) number of electron 674.0000010 magnetization 23.8802573 augmentation part 200.0306229 magnetization 15.2219934 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.067808 electrons x Angstroem Tr[quadrupol] -14316.995255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -3.190200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50966E+00 rms(broyden)= 0.50966E+00 rms(prec ) = 0.57320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 6.7137 2.1160 1.4044 1.4044 0.8242 0.8242 0.8317 0.5100 0.5100 0.1076 0.3355 0.3355 0.2804 0.2608 0.2114 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.46200273 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405286.33261825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98551885 PAW double counting = 61215.75949260 -59591.54067343 entropy T*S EENTRO = -0.01564276 eigenvalues EBANDS = -2307.99425885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.46236949 eV energy without entropy = -408.44672674 energy(sigma->0) = -408.45715524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12671 total energy-change (2. order) :-0.3094813E+01 (-0.1541544E+00) number of electron 674.0000010 magnetization 21.0977540 augmentation part 200.0331276 magnetization 15.2365820 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.028223 electrons x Angstroem Tr[quadrupol] -14316.847852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.159422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58155E+00 rms(broyden)= 0.58154E+00 rms(prec ) = 0.63347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 7.5525 2.1172 1.4983 1.4983 0.8491 0.8491 0.7940 0.5378 0.5378 0.1076 0.3415 0.3415 0.2696 0.2696 0.2084 0.2084 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49289246 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405260.57690919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22416318 PAW double counting = 61226.26099661 -59602.95371140 entropy T*S EENTRO = -0.02942403 eigenvalues EBANDS = -2335.18899966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55718240 eV energy without entropy = -411.52775837 energy(sigma->0) = -411.54737439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10945 total energy-change (2. order) :-0.1347759E+01 (-0.2620679E-01) number of electron 674.0000010 magnetization 21.3433885 augmentation part 200.0443059 magnetization 16.8638530 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.003720 electrons x Angstroem Tr[quadrupol] -14316.516880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.141726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57917E+00 rms(broyden)= 0.57916E+00 rms(prec ) = 0.62425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 7.4120 2.1055 1.4740 1.4740 0.8384 0.8384 0.8012 0.5504 0.5504 0.2629 0.1076 0.3432 0.3432 0.2728 0.2728 0.2377 0.2128 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51061170 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405240.57052853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84836639 PAW double counting = 61204.06000484 -59580.94187029 entropy T*S EENTRO = -0.02401952 eigenvalues EBANDS = -2356.00131606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90494183 eV energy without entropy = -412.88092230 energy(sigma->0) = -412.89693532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.1813420E+00 (-0.2170111E-02) number of electron 674.0000010 magnetization 22.1598287 augmentation part 200.0476208 magnetization 17.5520647 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.005070 electrons x Angstroem Tr[quadrupol] -14316.542470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.193153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57574E+00 rms(broyden)= 0.57574E+00 rms(prec ) = 0.62013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 7.3364 2.1106 1.4694 1.4694 0.8364 0.8364 0.5950 0.7983 0.5567 0.5567 0.1076 0.3446 0.3446 0.2726 0.2726 0.2312 0.2140 0.1952 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45918414 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405242.36877657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67336649 PAW double counting = 61206.55888049 -59583.43896613 entropy T*S EENTRO = -0.02529161 eigenvalues EBANDS = -2354.15849029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.08628384 eV energy without entropy = -413.06099223 energy(sigma->0) = -413.07785331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) : 0.1460393E+00 (-0.1389299E-02) number of electron 674.0000010 magnetization 22.8316622 augmentation part 200.0479833 magnetization 17.7706020 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.004639 electrons x Angstroem Tr[quadrupol] -14316.631687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.176724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55608E+00 rms(broyden)= 0.55608E+00 rms(prec ) = 0.59328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 7.2652 2.1150 1.4753 1.4753 0.9658 0.8388 0.8388 0.7883 0.5523 0.5523 0.1076 0.3436 0.3436 0.2372 0.2372 0.2699 0.2699 0.2161 0.2161 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47561262 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405246.75270506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82992497 PAW double counting = 61208.79108582 -59585.60493458 entropy T*S EENTRO = -0.02895813 eigenvalues EBANDS = -2349.86407980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.94024453 eV energy without entropy = -412.91128640 energy(sigma->0) = -412.93059182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.3163858E-01 (-0.7594975E-03) number of electron 674.0000010 magnetization 26.9103503 augmentation part 200.0443364 magnetization 21.4732889 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.004244 electrons x Angstroem Tr[quadrupol] -14316.668762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.161679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54415E+00 rms(broyden)= 0.54415E+00 rms(prec ) = 0.58040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0493 6.9688 3.1401 2.0985 1.5411 1.5411 0.8549 0.8549 0.6443 0.6443 0.5740 0.5740 0.4390 0.1076 0.3378 0.3378 0.2731 0.2731 0.2451 0.2124 0.1975 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49065857 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405248.70836525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87638008 PAW double counting = 61210.10720203 -59586.89771408 entropy T*S EENTRO = -0.03030011 eigenvalues EBANDS = -2347.96027683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90860596 eV energy without entropy = -412.87830584 energy(sigma->0) = -412.89850592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14199 total energy-change (2. order) : 0.2558167E+00 (-0.1012547E-01) number of electron 674.0000010 magnetization 30.9655073 augmentation part 200.0603320 magnetization 23.2432693 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.009515 electrons x Angstroem Tr[quadrupol] -14316.702860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.362505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51042E+00 rms(broyden)= 0.51041E+00 rms(prec ) = 0.55662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 7.2904 5.4912 1.9461 1.6390 1.6390 0.8785 0.8785 0.7172 0.7172 0.6775 0.6327 0.6327 0.1076 0.3548 0.3548 0.2964 0.2964 0.2546 0.2546 0.2121 0.1977 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28983037 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405252.90591079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31702570 PAW double counting = 61240.87640305 -59617.95779448 entropy T*S EENTRO = -0.02069765 eigenvalues EBANDS = -2343.46545503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.65278921 eV energy without entropy = -412.63209156 energy(sigma->0) = -412.64588999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15148 total energy-change (2. order) : 0.4369806E+00 (-0.1684494E-01) number of electron 674.0000010 magnetization 34.1730696 augmentation part 200.1072229 magnetization 24.7701257 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.007288 electrons x Angstroem Tr[quadrupol] -14316.461155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.277653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57881E+00 rms(broyden)= 0.57880E+00 rms(prec ) = 0.60655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1768 7.0145 6.8146 1.8469 1.8469 1.5589 0.9088 0.9088 0.7543 0.7543 0.7007 0.6266 0.6266 0.1076 0.3560 0.3560 0.2967 0.2967 0.2553 0.2553 0.2121 0.1989 0.1968 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37468279 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405242.76386288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.11148358 PAW double counting = 61282.28314142 -59659.80849082 entropy T*S EENTRO = -0.00823067 eigenvalues EBANDS = -2353.61834163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21580857 eV energy without entropy = -412.20757790 energy(sigma->0) = -412.21306502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13156 total energy-change (2. order) : 0.4507708E+00 (-0.4620518E-02) number of electron 674.0000010 magnetization 25.7659343 augmentation part 200.1222874 magnetization 15.7397412 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.011271 electrons x Angstroem Tr[quadrupol] -14316.364573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.429387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71140E+00 rms(broyden)= 0.71140E+00 rms(prec ) = 0.73173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 8.4616 3.1979 2.0037 1.6113 1.6113 1.1238 0.8648 0.8648 0.7543 0.7543 0.6505 0.6505 0.6559 0.1076 0.3584 0.3584 0.3021 0.3021 0.2683 0.2582 0.2473 0.2121 0.1977 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22294667 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405239.92998198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79834231 PAW double counting = 61316.59815294 -59694.39350337 entropy T*S EENTRO = -0.00134200 eigenvalues EBANDS = -2356.27346194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76503775 eV energy without entropy = -411.76369574 energy(sigma->0) = -411.76459041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15415 total energy-change (2. order) :-0.1515787E+01 (-0.2318169E-01) number of electron 674.0000010 magnetization 18.9053504 augmentation part 200.1010117 magnetization 11.2316614 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.020895 electrons x Angstroem Tr[quadrupol] -14316.268154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.733684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49702E+00 rms(broyden)= 0.49701E+00 rms(prec ) = 0.51339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 10.6175 2.4644 2.4644 1.9967 1.6360 1.6360 0.8408 0.8408 0.8811 0.8811 0.6360 0.6360 0.6372 0.4149 0.1076 0.3646 0.3399 0.3079 0.2883 0.2565 0.2522 0.1977 0.2122 0.2152 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38600894 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405229.31204930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74975743 PAW double counting = 61233.35572173 -59610.58122863 entropy T*S EENTRO = -0.01656578 eigenvalues EBANDS = -2368.07627854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28082453 eV energy without entropy = -413.26425875 energy(sigma->0) = -413.27530260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15711 total energy-change (2. order) :-0.2976540E+00 (-0.2138492E-01) number of electron 674.0000010 magnetization 11.3980147 augmentation part 200.0675053 magnetization 7.1454086 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.055308 electrons x Angstroem Tr[quadrupol] -14315.807121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 1.942037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56112E+00 rms(broyden)= 0.56110E+00 rms(prec ) = 0.56567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 13.8915 2.7655 2.7655 1.9148 1.7332 1.7332 1.0149 1.0149 0.8162 0.8162 0.6103 0.6103 0.5344 0.5344 0.1076 0.3911 0.3312 0.3312 0.2865 0.2865 0.2542 0.2542 0.2121 0.1977 0.1728 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59428531 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405206.22846459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10342852 PAW double counting = 61192.26719165 -59569.41258601 entropy T*S EENTRO = -0.02697554 eigenvalues EBANDS = -2392.08916746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57847848 eV energy without entropy = -413.55150294 energy(sigma->0) = -413.56948663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15520 total energy-change (2. order) :-0.8766787E+00 (-0.2227681E-01) number of electron 674.0000010 magnetization 5.4868694 augmentation part 200.0687919 magnetization 3.8661416 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.106874 electrons x Angstroem Tr[quadrupol] -14314.939678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction 3.114923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45936E+00 rms(broyden)= 0.45934E+00 rms(prec ) = 0.46532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 15.5571 2.8046 2.8046 1.9369 1.7226 1.7226 1.0402 1.0402 0.8109 0.8109 0.6035 0.6035 0.5130 0.5130 0.4258 0.1076 0.3340 0.3340 0.2844 0.2844 0.2547 0.2547 0.1725 0.2113 0.2064 0.2043 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76692625 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405171.17703840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89214582 PAW double counting = 61184.90711376 -59562.64620878 entropy T*S EENTRO = 0.01439973 eigenvalues EBANDS = -2427.42630517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45515715 eV energy without entropy = -414.46955689 energy(sigma->0) = -414.45995706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14414 total energy-change (2. order) :-0.7286289E+00 (-0.1093829E-01) number of electron 674.0000010 magnetization 5.1000135 augmentation part 200.1098345 magnetization 4.1924056 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.137096 electrons x Angstroem Tr[quadrupol] -14314.321088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction 3.586713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23628E+00 rms(broyden)= 0.23627E+00 rms(prec ) = 0.25135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 15.5476 2.8199 2.8199 1.9315 1.7115 1.7115 1.0339 1.0339 0.8089 0.8089 0.6070 0.6070 0.5331 0.5331 0.1076 0.3975 0.2642 0.2642 0.3304 0.3304 0.2837 0.2837 0.2539 0.2539 0.2121 0.1977 0.1728 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23850097 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405146.05148790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97566671 PAW double counting = 61167.13850998 -59545.18121379 entropy T*S EENTRO = 0.00701336 eigenvalues EBANDS = -2452.52458504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18378608 eV energy without entropy = -415.19079944 energy(sigma->0) = -415.18612387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) :-0.8276669E-01 (-0.4187410E-03) number of electron 674.0000010 magnetization 5.3545314 augmentation part 200.1151692 magnetization 4.5577493 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.137050 electrons x Angstroem Tr[quadrupol] -14314.161590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction 3.176615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21050E+00 rms(broyden)= 0.21049E+00 rms(prec ) = 0.22426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 16.0802 2.9908 2.9908 1.8294 1.8294 1.7034 0.9975 0.9975 0.8549 0.8549 0.8018 0.8018 0.5784 0.5784 0.5638 0.5638 0.1076 0.3925 0.3394 0.3394 0.2939 0.2939 0.2560 0.2560 0.2489 0.2121 0.1977 0.1727 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82840324 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405141.39924658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87962625 PAW double counting = 61171.91677207 -59549.97773441 entropy T*S EENTRO = 0.00562785 eigenvalues EBANDS = -2456.73381082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26655277 eV energy without entropy = -415.27218062 energy(sigma->0) = -415.26842872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11736 total energy-change (2. order) :-0.1172747E+00 (-0.1435814E-02) number of electron 674.0000010 magnetization 3.6399485 augmentation part 200.1277686 magnetization 2.8324797 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.136904 electrons x Angstroem Tr[quadrupol] -14313.800983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction 3.173220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22228E+00 rms(broyden)= 0.22228E+00 rms(prec ) = 0.24424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 18.8107 2.9003 2.9003 2.1176 2.1176 1.4453 1.3811 1.3811 0.8309 0.8309 0.7946 0.7946 0.6075 0.5332 0.5332 0.4834 0.4834 0.1076 0.3509 0.3509 0.2986 0.2986 0.2746 0.2579 0.2512 0.2121 0.1977 0.1727 0.1880 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82500967 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405129.31713702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71956595 PAW double counting = 61203.83788683 -59582.11890414 entropy T*S EENTRO = 0.00552871 eigenvalues EBANDS = -2468.54958708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38382745 eV energy without entropy = -415.38935616 energy(sigma->0) = -415.38567036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13442 total energy-change (2. order) :-0.2107383E+00 (-0.3108488E-02) number of electron 674.0000010 magnetization 1.0626148 augmentation part 200.1740009 magnetization 0.6683195 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.160119 electrons x Angstroem Tr[quadrupol] -14312.823698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000750 eV added-field ion interaction 2.755836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14964E+00 rms(broyden)= 0.14964E+00 rms(prec ) = 0.17209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 21.9123 2.6876 2.6876 2.3285 2.3285 1.4171 1.4171 1.4285 0.8539 0.8539 0.7670 0.7670 0.6117 0.5646 0.5646 0.5598 0.5598 0.1076 0.3829 0.3461 0.3461 0.2966 0.2966 0.2606 0.2559 0.2533 0.2121 0.1977 0.1862 0.1727 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.40742389 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405095.44128092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28315758 PAW double counting = 61253.91591563 -59632.80191834 entropy T*S EENTRO = 0.00150079 eigenvalues EBANDS = -2501.17317398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59456572 eV energy without entropy = -415.59606651 energy(sigma->0) = -415.59506598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13003 total energy-change (2. order) :-0.9892265E-01 (-0.2573319E-02) number of electron 674.0000010 magnetization -0.2741819 augmentation part 200.2146335 magnetization -0.1071871 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.183375 electrons x Angstroem Tr[quadrupol] -14312.153949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000984 eV added-field ion interaction 1.514737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13788E+00 rms(broyden)= 0.13788E+00 rms(prec ) = 0.15034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 23.0383 2.6309 2.6309 2.4509 2.4509 1.5145 1.3588 1.3588 0.9603 0.9603 0.7927 0.7927 0.6739 0.6739 0.5877 0.5034 0.4657 0.4657 0.1076 0.3528 0.3528 0.3155 0.2910 0.2910 0.2544 0.2544 0.2476 0.2121 0.1977 0.1857 0.1727 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16609119 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405071.85765975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01118738 PAW double counting = 61253.99561332 -59633.10662813 entropy T*S EENTRO = 0.00033502 eigenvalues EBANDS = -2523.11623704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69348837 eV energy without entropy = -415.69382340 energy(sigma->0) = -415.69360005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.1536975E+00 (-0.1119986E-02) number of electron 674.0000010 magnetization 0.6331833 augmentation part 200.2243287 magnetization 1.0571203 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.192705 electrons x Angstroem Tr[quadrupol] -14311.707842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001086 eV added-field ion interaction 1.016845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13083E+00 rms(broyden)= 0.13083E+00 rms(prec ) = 0.13356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 22.6969 2.6782 2.6782 2.5875 2.5875 1.5620 1.3619 1.3619 0.9524 0.9524 0.8105 0.8105 0.8015 0.6473 0.6473 0.5695 0.4778 0.4778 0.1076 0.3937 0.3478 0.3478 0.3033 0.3033 0.2889 0.2580 0.2521 0.2521 0.2121 0.1977 0.1859 0.1727 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66809617 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405056.83387454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77315886 PAW double counting = 61250.49940285 -59629.57228425 entropy T*S EENTRO = 0.00322373 eigenvalues EBANDS = -2537.59871829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84718584 eV energy without entropy = -415.85040957 energy(sigma->0) = -415.84826041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11859 total energy-change (2. order) :-0.2831647E+00 (-0.1753643E-02) number of electron 674.0000010 magnetization 1.1610390 augmentation part 200.2073911 magnetization 1.3800125 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.209579 electrons x Angstroem Tr[quadrupol] -14311.711765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction 7.984251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75167E-01 rms(broyden)= 0.75164E-01 rms(prec ) = 0.80785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 22.7285 2.7441 2.7441 2.7011 2.7011 1.3872 1.3872 1.3161 1.3161 0.8986 0.8986 0.8265 0.8265 0.6905 0.6905 0.5270 0.5270 0.4886 0.4886 0.1076 0.3709 0.3498 0.3498 0.2979 0.2979 0.2814 0.2568 0.2499 0.2499 0.2121 0.1977 0.1858 0.1727 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.63530385 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405047.03582023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48219000 PAW double counting = 61265.96945855 -59644.88638433 entropy T*S EENTRO = 0.00026390 eigenvalues EBANDS = -2554.50917193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13035056 eV energy without entropy = -416.13061446 energy(sigma->0) = -416.13043852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12151 total energy-change (2. order) :-0.5861518E-01 (-0.1955348E-02) number of electron 674.0000010 magnetization 0.4683011 augmentation part 200.2054568 magnetization 0.5521510 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.214827 electrons x Angstroem Tr[quadrupol] -14311.454141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001350 eV added-field ion interaction 11.388999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83586E-01 rms(broyden)= 0.83584E-01 rms(prec ) = 0.91713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 23.2039 2.6838 2.6838 2.6948 2.6948 1.5473 1.5473 1.1430 1.1430 0.9597 0.9597 0.8186 0.8186 0.7034 0.7034 0.5528 0.5528 0.4966 0.4966 0.4345 0.1076 0.3732 0.3414 0.3414 0.2965 0.2965 0.2733 0.2586 0.2493 0.2476 0.2121 0.1977 0.1858 0.1727 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.03998691 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405034.48259856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40520595 PAW double counting = 61271.46784326 -59650.22881103 entropy T*S EENTRO = -0.00132983 eigenvalues EBANDS = -2570.60307206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18896573 eV energy without entropy = -416.18763590 energy(sigma->0) = -416.18852246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.8576174E-01 (-0.4576183E-03) number of electron 674.0000010 magnetization 0.0284202 augmentation part 200.2089322 magnetization 0.2361278 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.216773 electrons x Angstroem Tr[quadrupol] -14311.330219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction 12.785746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65060E-01 rms(broyden)= 0.65060E-01 rms(prec ) = 0.71429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 23.4259 2.6805 2.6805 2.6290 2.3245 2.3245 1.5306 1.1799 1.1799 0.9776 0.9776 0.8045 0.8045 0.7508 0.7254 0.7254 0.5376 0.5376 0.4996 0.4996 0.1076 0.3805 0.3470 0.3470 0.2984 0.2984 0.2839 0.2563 0.2514 0.2514 0.2121 0.1977 0.2317 0.1858 0.1727 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.43670903 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405028.72736816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30902522 PAW double counting = 61257.67487301 -59636.32725921 entropy T*S EENTRO = -0.00045056 eigenvalues EBANDS = -2577.85406645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27472748 eV energy without entropy = -416.27427692 energy(sigma->0) = -416.27457729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.1021117E+00 (-0.6373149E-03) number of electron 674.0000010 magnetization -0.0910057 augmentation part 200.2069805 magnetization 0.1748248 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.208427 electrons x Angstroem Tr[quadrupol] -14311.161943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001271 eV added-field ion interaction 12.915357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67521E-01 rms(broyden)= 0.67521E-01 rms(prec ) = 0.71992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 23.4152 2.6844 2.6844 2.9919 2.6905 2.6905 1.2848 1.2848 1.2784 1.0012 1.0012 0.8101 0.8101 0.7645 0.7645 0.7280 0.5525 0.5525 0.4965 0.4965 0.1076 0.3965 0.3500 0.3500 0.3278 0.2957 0.2957 0.2739 0.2574 0.2491 0.2491 0.2121 0.1977 0.1858 0.1727 0.1699 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.56642393 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405023.65136460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22022928 PAW double counting = 61242.44539612 -59620.91089252 entropy T*S EENTRO = 0.00008698 eigenvalues EBANDS = -2583.26052800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37683917 eV energy without entropy = -416.37692616 energy(sigma->0) = -416.37686817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12231 total energy-change (2. order) :-0.7795234E-01 (-0.1317054E-02) number of electron 674.0000010 magnetization 0.1824781 augmentation part 200.1939346 magnetization 0.4071610 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.185257 electrons x Angstroem Tr[quadrupol] -14310.839931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001004 eV added-field ion interaction 10.926831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57741E-01 rms(broyden)= 0.57740E-01 rms(prec ) = 0.59334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 23.2611 3.3081 2.9138 2.9138 2.6871 2.6871 1.4171 1.4171 1.2271 1.0300 1.0300 0.8195 0.8195 0.7928 0.7928 0.6340 0.6340 0.6122 0.4940 0.4940 0.5180 0.1076 0.3807 0.3457 0.3457 0.3020 0.3020 0.2952 0.2692 0.2574 0.2505 0.2472 0.2121 0.1977 0.1859 0.1727 0.1698 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.57816421 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405017.39471385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17702783 PAW double counting = 61225.91645741 -59604.08640488 entropy T*S EENTRO = 0.00031992 eigenvalues EBANDS = -2587.85945179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45479151 eV energy without entropy = -416.45511144 energy(sigma->0) = -416.45489815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) :-0.5190856E-01 (-0.9417065E-03) number of electron 674.0000010 magnetization 0.4792796 augmentation part 200.1885529 magnetization 0.5906564 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.172736 electrons x Angstroem Tr[quadrupol] -14310.566636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000873 eV added-field ion interaction 9.672937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56511E-01 rms(broyden)= 0.56510E-01 rms(prec ) = 0.60858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 23.0582 4.8072 2.6815 2.6815 2.6283 2.6283 1.5337 1.5337 1.3221 1.1001 1.1001 0.8102 0.8102 0.8460 0.8460 0.6797 0.6797 0.5559 0.5559 0.4903 0.4903 0.1076 0.3899 0.3597 0.3597 0.3510 0.3110 0.2920 0.2920 0.2640 0.2591 0.2497 0.2474 0.2121 0.1977 0.1858 0.1727 0.1697 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32440143 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405011.01824258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13375552 PAW double counting = 61224.94493675 -59603.02421864 entropy T*S EENTRO = -0.00021323 eigenvalues EBANDS = -2593.08092895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50670008 eV energy without entropy = -416.50648685 energy(sigma->0) = -416.50662900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12077 total energy-change (2. order) :-0.3263030E-01 (-0.1009608E-02) number of electron 674.0000010 magnetization 0.4945088 augmentation part 200.1954623 magnetization 0.4849438 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.162571 electrons x Angstroem Tr[quadrupol] -14310.174936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000773 eV added-field ion interaction 8.133624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50840E-01 rms(broyden)= 0.50840E-01 rms(prec ) = 0.58567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 23.0087 6.2263 2.6779 2.6779 2.5067 2.5067 2.1045 1.2466 1.2466 1.1496 1.1496 0.8068 0.8068 0.8729 0.8729 0.7575 0.6502 0.5965 0.5965 0.4924 0.4924 0.5044 0.1076 0.3949 0.3484 0.3484 0.3251 0.2961 0.2961 0.2821 0.2626 0.2565 0.2515 0.2464 0.2121 0.1977 0.1859 0.1727 0.1698 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.78518845 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -405000.22139108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06144813 PAW double counting = 61237.10258965 -59615.30429201 entropy T*S EENTRO = -0.00018487 eigenvalues EBANDS = -2602.17649828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53933038 eV energy without entropy = -416.53914551 energy(sigma->0) = -416.53926876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.6474108E-01 (-0.4228933E-03) number of electron 674.0000010 magnetization 0.2933606 augmentation part 200.2057776 magnetization 0.2515504 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.154908 electrons x Angstroem Tr[quadrupol] -14309.933577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 7.288052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29731E-01 rms(broyden)= 0.29730E-01 rms(prec ) = 0.32476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 23.1677 7.3536 2.6808 2.6808 2.6242 2.6242 2.2342 1.1762 1.1762 1.1408 1.1408 1.0253 0.8083 0.8083 0.8413 0.8413 0.6472 0.6472 0.5632 0.5632 0.4997 0.4997 0.4570 0.1076 0.3685 0.3435 0.3435 0.3089 0.2977 0.2977 0.2752 0.2121 0.2547 0.2547 0.2500 0.2477 0.1977 0.1859 0.1727 0.1698 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.93968780 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.91109153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95198131 PAW double counting = 61249.00341552 -59627.39316649 entropy T*S EENTRO = -0.00055835 eigenvalues EBANDS = -2608.40814937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60407146 eV energy without entropy = -416.60351312 energy(sigma->0) = -416.60388535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11021 total energy-change (2. order) :-0.9193201E-01 (-0.1921006E-03) number of electron 674.0000010 magnetization 0.1146349 augmentation part 200.2109267 magnetization 0.0900313 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.145315 electrons x Angstroem Tr[quadrupol] -14309.767451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction 6.403144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16142E-01 rms(broyden)= 0.16140E-01 rms(prec ) = 0.17673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 23.4363 8.2664 2.6856 2.6856 2.6933 2.6933 2.2164 1.2866 1.2115 1.2115 1.1259 1.1259 0.8076 0.8076 0.7981 0.7981 0.7459 0.7459 0.6090 0.6090 0.4955 0.4955 0.5108 0.1076 0.3815 0.3538 0.3489 0.3489 0.3062 0.2947 0.2947 0.2121 0.1977 0.2684 0.2580 0.2504 0.2504 0.2433 0.1859 0.1727 0.1698 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.05486356 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404988.41947290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83400986 PAW double counting = 61254.21359456 -59632.72387064 entropy T*S EENTRO = -0.00072132 eigenvalues EBANDS = -2611.86821622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69600347 eV energy without entropy = -416.69528215 energy(sigma->0) = -416.69576303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.5982792E-01 (-0.5710618E-04) number of electron 674.0000010 magnetization -0.0152247 augmentation part 200.2104560 magnetization -0.0198630 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.137833 electrons x Angstroem Tr[quadrupol] -14309.709396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction 5.662231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10876E-01 rms(broyden)= 0.10875E-01 rms(prec ) = 0.12104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 23.5627 9.6472 2.6882 2.6882 2.6061 2.6061 2.1903 1.3929 1.3540 1.3540 1.1185 1.1185 0.8069 0.8069 0.8340 0.8340 0.7051 0.7051 0.6709 0.6709 0.4964 0.4964 0.5292 0.5292 0.1076 0.3884 0.3469 0.3469 0.3380 0.2975 0.2975 0.2970 0.2121 0.1977 0.2686 0.2574 0.2499 0.2485 0.2431 0.1859 0.1727 0.1698 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.31401248 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404987.64631168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77723467 PAW double counting = 61252.39176043 -59630.91100200 entropy T*S EENTRO = -0.00076578 eigenvalues EBANDS = -2611.89456913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75583139 eV energy without entropy = -416.75506560 energy(sigma->0) = -416.75557613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.4511201E-01 (-0.2980672E-04) number of electron 674.0000010 magnetization -0.0455090 augmentation part 200.2091652 magnetization -0.0293032 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.130903 electrons x Angstroem Tr[quadrupol] -14309.676009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 4.986980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88274E-02 rms(broyden)= 0.88271E-02 rms(prec ) = 0.93474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 23.5017 10.6812 2.6882 2.6882 2.5863 2.5863 2.2651 1.5149 1.5149 1.1471 1.1471 1.0945 0.8058 0.8058 0.8602 0.8602 0.8379 0.7586 0.7586 0.6082 0.6082 0.5713 0.4956 0.4956 0.1076 0.3835 0.3835 0.3483 0.3483 0.3198 0.2968 0.2968 0.2900 0.2121 0.1977 0.2669 0.2578 0.2504 0.2475 0.2423 0.1859 0.1727 0.1698 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.63881670 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404987.66135647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74122992 PAW double counting = 61250.89302723 -59629.39769572 entropy T*S EENTRO = -0.00075757 eigenvalues EBANDS = -2611.22801713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80094340 eV energy without entropy = -416.80018582 energy(sigma->0) = -416.80069087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.2271597E-01 (-0.1286637E-04) number of electron 674.0000010 magnetization 0.0030204 augmentation part 200.2087883 magnetization 0.0252945 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.125418 electrons x Angstroem Tr[quadrupol] -14309.668471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction 4.778023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74412E-02 rms(broyden)= 0.74410E-02 rms(prec ) = 0.83825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5606 23.0770 11.3583 2.6770 2.6770 2.3364 2.3364 1.7735 1.7735 1.1245 1.1245 0.8800 0.8800 0.7412 0.7412 0.6919 0.6919 0.4975 0.4975 0.5974 0.5578 0.5578 0.1387 0.3765 0.3559 0.3487 0.3487 0.1693 0.1696 0.1729 0.1858 0.1975 0.2113 0.3071 0.3036 0.2850 0.2680 0.2533 0.2533 0.2414 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.42990029 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404987.88226971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72412628 PAW double counting = 61251.92493937 -59630.43823914 entropy T*S EENTRO = -0.00082002 eigenvalues EBANDS = -2610.79510606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82365936 eV energy without entropy = -416.82283934 energy(sigma->0) = -416.82338602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) :-0.6076272E-02 (-0.9368804E-05) number of electron 674.0000010 magnetization -0.0201232 augmentation part 200.2065175 magnetization -0.0123410 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.118986 electrons x Angstroem Tr[quadrupol] -14309.675534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction 4.177964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41645E-02 rms(broyden)= 0.41642E-02 rms(prec ) = 0.53017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 23.1433 11.6853 2.6751 2.6751 2.5176 2.5176 1.7484 1.5863 1.5863 0.9021 0.9021 0.8645 0.8645 0.6712 0.6712 0.6919 0.6919 0.4965 0.4965 0.5744 0.5744 0.1431 0.3952 0.3754 0.3525 0.3525 0.3306 0.1693 0.1696 0.1729 0.1858 0.1974 0.2113 0.3093 0.2979 0.2790 0.2669 0.2535 0.2535 0.2465 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.82988797 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404989.14669970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73069318 PAW double counting = 61250.28977447 -59628.77628220 entropy T*S EENTRO = -0.00078103 eigenvalues EBANDS = -2608.97013797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82973564 eV energy without entropy = -416.82895461 energy(sigma->0) = -416.82947529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7880 total energy-change (2. order) :-0.4365546E-02 (-0.3639263E-05) number of electron 674.0000010 magnetization -0.0279357 augmentation part 200.2068325 magnetization -0.0182336 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.115770 electrons x Angstroem Tr[quadrupol] -14309.668487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction 3.719637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27432E-02 rms(broyden)= 0.27429E-02 rms(prec ) = 0.30937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5456 23.1706 11.8354 2.6579 2.6579 2.5536 2.5536 1.8135 1.6423 1.6423 0.9068 0.9068 0.9315 0.9315 0.6797 0.6797 0.7343 0.7343 0.4979 0.4979 0.6263 0.5481 0.5481 0.1458 0.3817 0.3693 0.3526 0.3526 0.1693 0.1696 0.1729 0.1858 0.1974 0.2113 0.3178 0.3051 0.2987 0.2768 0.2650 0.2535 0.2535 0.2465 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37158310 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404989.55960673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72837903 PAW double counting = 61249.95333733 -59628.44675961 entropy T*S EENTRO = -0.00076168 eigenvalues EBANDS = -2608.09408224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83410118 eV energy without entropy = -416.83333950 energy(sigma->0) = -416.83384729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7249 total energy-change (2. order) :-0.1585466E-02 (-0.2054423E-05) number of electron 674.0000010 magnetization -0.0118468 augmentation part 200.2068705 magnetization -0.0021251 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.112922 electrons x Angstroem Tr[quadrupol] -14309.681381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 3.628122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28718E-02 rms(broyden)= 0.28716E-02 rms(prec ) = 0.32064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 23.1546 11.9204 2.6503 2.6503 2.5634 2.5634 1.9796 1.6961 1.6961 0.9040 0.9040 0.9570 0.9570 0.8060 0.8060 0.6853 0.6853 0.6518 0.4957 0.4957 0.5564 0.5564 0.4160 0.1438 0.3827 0.3573 0.3467 0.3467 0.1730 0.1693 0.1696 0.1858 0.1974 0.2114 0.3067 0.3067 0.2929 0.2723 0.2635 0.2534 0.2534 0.2465 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.28008677 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404990.16684981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72933107 PAW double counting = 61249.51287494 -59628.00840851 entropy T*S EENTRO = -0.00074635 eigenvalues EBANDS = -2607.39578438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83568665 eV energy without entropy = -416.83494029 energy(sigma->0) = -416.83543786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6761 total energy-change (2. order) :-0.9776219E-03 (-0.1339922E-05) number of electron 674.0000010 magnetization -0.0029757 augmentation part 200.2066495 magnetization 0.0020084 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.109460 electrons x Angstroem Tr[quadrupol] -14309.680303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 3.190296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27876E-02 rms(broyden)= 0.27874E-02 rms(prec ) = 0.36337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 23.1670 11.9960 2.6508 2.6508 2.8117 2.5240 2.3198 1.7235 1.7235 1.1477 1.1477 0.8826 0.8826 0.8221 0.8221 0.6763 0.6763 0.6220 0.6220 0.4985 0.4985 0.5358 0.5358 0.1423 0.3833 0.3710 0.3563 0.3563 0.1729 0.1694 0.1695 0.1858 0.1974 0.2114 0.3164 0.3116 0.3015 0.2837 0.2680 0.2412 0.2465 0.2536 0.2536 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.84228368 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404990.88189533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73157601 PAW double counting = 61249.23383790 -59627.73015864 entropy T*S EENTRO = -0.00076851 eigenvalues EBANDS = -2606.24534901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83666427 eV energy without entropy = -416.83589576 energy(sigma->0) = -416.83640810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6706 total energy-change (2. order) :-0.9826913E-03 (-0.1077112E-05) number of electron 674.0000010 magnetization -0.0089262 augmentation part 200.2062428 magnetization -0.0070157 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.106964 electrons x Angstroem Tr[quadrupol] -14309.678417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000335 eV added-field ion interaction 2.798419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20237E-02 rms(broyden)= 0.20234E-02 rms(prec ) = 0.24768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5353 21.2832 12.0319 2.4995 2.4995 2.8206 2.6130 1.9856 1.3349 1.3349 1.1049 0.7922 0.7922 0.6713 0.6713 0.7127 0.6231 0.6231 0.5845 0.5845 0.4799 0.4513 0.3839 0.3839 0.1688 0.1702 0.1734 0.1804 0.1840 0.1969 0.3401 0.3249 0.3057 0.3057 0.2832 0.2667 0.2413 0.2490 0.2490 0.2545 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45042180 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404991.54871556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73369517 PAW double counting = 61248.98348691 -59627.48099117 entropy T*S EENTRO = -0.00076839 eigenvalues EBANDS = -2605.18858535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83764696 eV energy without entropy = -416.83687857 energy(sigma->0) = -416.83739083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6687 total energy-change (2. order) :-0.5290532E-03 (-0.8058539E-06) number of electron 674.0000010 magnetization -0.0098679 augmentation part 200.2057304 magnetization -0.0060546 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.106156 electrons x Angstroem Tr[quadrupol] -14309.668786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction 2.460547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16154E-02 rms(broyden)= 0.16151E-02 rms(prec ) = 0.17504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 21.2449 12.0346 3.4459 2.5154 2.5154 2.5833 1.9449 1.3947 1.3947 1.1252 0.8166 0.8166 0.7596 0.7596 0.7117 0.6097 0.6097 0.6446 0.5319 0.4719 0.4719 0.3795 0.3795 0.1699 0.1699 0.1688 0.1721 0.1858 0.1971 0.3418 0.3350 0.3146 0.3146 0.2938 0.2769 0.2667 0.2560 0.2495 0.2495 0.2413 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11255494 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404991.89186574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73503639 PAW double counting = 61248.55249462 -59627.04430923 entropy T*S EENTRO = -0.00077061 eigenvalues EBANDS = -2604.51512602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83817601 eV energy without entropy = -416.83740540 energy(sigma->0) = -416.83791914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6351 total energy-change (2. order) :-0.4577843E-03 (-0.5579634E-06) number of electron 674.0000010 magnetization -0.0136941 augmentation part 200.2057748 magnetization -0.0100498 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.104748 electrons x Angstroem Tr[quadrupol] -14309.643082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction 1.802846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12547E-02 rms(broyden)= 0.12544E-02 rms(prec ) = 0.14329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 21.3743 12.0403 3.9962 2.5157 2.5157 2.5788 1.9899 1.3805 1.3805 1.1212 0.8692 0.8692 0.7911 0.7911 0.7030 0.5922 0.5922 0.6483 0.5753 0.5310 0.4471 0.3788 0.3788 0.1697 0.1697 0.1719 0.1693 0.1859 0.1965 0.3518 0.3431 0.3217 0.3039 0.3039 0.2485 0.2485 0.2414 0.2427 0.2562 0.2685 0.2719 0.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45486258 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.22755055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73618118 PAW double counting = 61248.41615082 -59626.91001171 entropy T*S EENTRO = -0.00076885 eigenvalues EBANDS = -2603.52130689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83863380 eV energy without entropy = -416.83786495 energy(sigma->0) = -416.83837751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5254 total energy-change (2. order) :-0.3285305E-03 (-0.3513572E-06) number of electron 674.0000010 magnetization -0.0151723 augmentation part 200.2058645 magnetization -0.0107922 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.104396 electrons x Angstroem Tr[quadrupol] -14309.583804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction 0.550867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93840E-03 rms(broyden)= 0.93789E-03 rms(prec ) = 0.10869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 21.3731 12.0418 4.2068 2.5122 2.5122 2.5478 1.9861 1.7337 1.2269 1.2269 1.1141 0.8150 0.8150 0.7600 0.7600 0.5684 0.5684 0.6458 0.6458 0.6442 0.5701 0.4723 0.3798 0.3798 0.1539 0.1687 0.1700 0.1722 0.1862 0.1967 0.1967 0.3461 0.3397 0.3181 0.3132 0.2960 0.2774 0.2674 0.2609 0.2519 0.2470 0.2470 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20288582 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.43329175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73671541 PAW double counting = 61248.28750220 -59626.78220464 entropy T*S EENTRO = -0.00075641 eigenvalues EBANDS = -2602.06362260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83896233 eV energy without entropy = -416.83820592 energy(sigma->0) = -416.83871019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5834 total energy-change (2. order) :-0.1441657E-03 (-0.2947160E-06) number of electron 674.0000010 magnetization -0.0166513 augmentation part 200.2058343 magnetization -0.0120215 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.101911 electrons x Angstroem Tr[quadrupol] -14309.782712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction 4.490614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21538E-02 rms(broyden)= 0.21535E-02 rms(prec ) = 0.30285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5160 21.2951 12.0311 4.7758 2.5301 2.5301 2.5802 2.2131 1.7703 1.3307 1.3307 1.0970 0.7723 0.7723 0.7969 0.7969 0.7270 0.7270 0.0578 0.6861 0.5286 0.5286 0.6253 0.5591 0.4103 0.3892 0.3574 0.3574 0.1686 0.1699 0.1728 0.1861 0.1900 0.1987 0.3280 0.3280 0.3051 0.2956 0.2756 0.2672 0.2546 0.2529 0.2470 0.2470 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.14264789 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.54542505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73699738 PAW double counting = 61248.32309553 -59626.81908976 entropy T*S EENTRO = -0.00076738 eigenvalues EBANDS = -2605.89037474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83910649 eV energy without entropy = -416.83833912 energy(sigma->0) = -416.83885070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4585 total energy-change (2. order) :-0.2092238E-03 (-0.2160045E-06) number of electron 674.0000010 magnetization -0.0178146 augmentation part 200.2058300 magnetization -0.0129994 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.100296 electrons x Angstroem Tr[quadrupol] -14309.859409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 5.915678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20861E-02 rms(broyden)= 0.20859E-02 rms(prec ) = 0.29881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2209 12.3574 6.0773 4.8632 2.1631 2.1631 2.3515 2.2915 1.7579 1.1322 1.0561 1.0561 0.7424 0.7424 0.8900 0.8900 0.0426 0.7066 0.5758 0.5758 0.5946 0.5946 0.4094 0.3941 0.3778 0.1683 0.1729 0.1700 0.1919 0.1863 0.3367 0.3367 0.3190 0.3190 0.2971 0.2775 0.2657 0.2511 0.2511 0.2446 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.56772098 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.68384284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73736715 PAW double counting = 61248.28871727 -59626.78516343 entropy T*S EENTRO = -0.00076772 eigenvalues EBANDS = -2607.17715675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83931572 eV energy without entropy = -416.83854800 energy(sigma->0) = -416.83905981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2701629E-04 (-0.4993010E-07) number of electron 674.0000010 magnetization -0.0158258 augmentation part 200.2058353 magnetization -0.0109250 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.099824 electrons x Angstroem Tr[quadrupol] -14309.905735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction 6.781355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17281E-02 rms(broyden)= 0.17278E-02 rms(prec ) = 0.24351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2158 12.3610 5.7782 5.2258 2.2189 2.2189 2.5043 2.2113 1.9884 1.1030 1.1030 1.1152 0.7468 0.7468 0.8860 0.8860 0.7072 0.0442 0.5653 0.5653 0.6084 0.5789 0.5223 0.3976 0.3976 0.1683 0.1728 0.1700 0.1866 0.1925 0.3429 0.3429 0.3224 0.3201 0.3201 0.2971 0.2774 0.2660 0.2518 0.2493 0.2449 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.43340111 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.72476595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73748029 PAW double counting = 61248.25173464 -59626.74817581 entropy T*S EENTRO = -0.00076548 eigenvalues EBANDS = -2608.00206117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83934273 eV energy without entropy = -416.83857726 energy(sigma->0) = -416.83908758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3874 total energy-change (2. order) :-0.4876191E-04 (-0.8202679E-07) number of electron 674.0000010 magnetization -0.0104569 augmentation part 200.2058264 magnetization -0.0061207 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.100197 electrons x Angstroem Tr[quadrupol] -14309.906772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 6.806676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83583E-03 rms(broyden)= 0.83526E-03 rms(prec ) = 0.97349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2283 12.3574 6.5722 5.4098 2.2950 2.2950 2.6483 2.2019 2.0194 1.1255 1.1255 1.1730 0.7335 0.7335 0.8831 0.8831 0.0201 0.7316 0.6913 0.5263 0.5263 0.5841 0.5841 0.3771 0.3771 0.3656 0.3656 0.1683 0.1728 0.1701 0.1865 0.1938 0.3364 0.3249 0.3090 0.3005 0.2915 0.2750 0.2652 0.2410 0.2520 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45872030 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.77069646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73763329 PAW double counting = 61248.27079778 -59626.76747000 entropy T*S EENTRO = -0.00075924 eigenvalues EBANDS = -2607.98142679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83939150 eV energy without entropy = -416.83863226 energy(sigma->0) = -416.83913842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4481 total energy-change (2. order) :-0.5012530E-04 (-0.1089574E-06) number of electron 674.0000010 magnetization -0.0079854 augmentation part 200.2057718 magnetization -0.0048141 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.100599 electrons x Angstroem Tr[quadrupol] -14309.907416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 6.833991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74023E-03 rms(broyden)= 0.73958E-03 rms(prec ) = 0.90882E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 12.4115 6.2499 6.2499 2.3762 2.3762 2.6624 2.2082 2.0272 1.1864 1.1864 1.1752 0.7354 0.7354 0.8981 0.8981 0.0070 0.7341 0.6936 0.6324 0.4759 0.4759 0.5728 0.5170 0.5170 0.3953 0.1681 0.1699 0.1728 0.1866 0.1912 0.2009 0.3540 0.3443 0.3236 0.3127 0.3127 0.2963 0.2774 0.2656 0.2410 0.2514 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.48603264 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.81306591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73784325 PAW double counting = 61248.32283236 -59626.81966849 entropy T*S EENTRO = -0.00075757 eigenvalues EBANDS = -2607.96646753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83944162 eV energy without entropy = -416.83868406 energy(sigma->0) = -416.83918910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3394 total energy-change (2. order) :-0.1634721E-04 (-0.4292045E-07) number of electron 674.0000010 magnetization -0.0066766 augmentation part 200.2057801 magnetization -0.0041227 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.100926 electrons x Angstroem Tr[quadrupol] -14309.891901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction 6.555062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98697E-03 rms(broyden)= 0.98652E-03 rms(prec ) = 0.13682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 12.5004 6.7346 6.7346 2.3345 2.3345 2.6483 2.2056 2.0255 1.3037 1.1974 1.1974 0.7471 0.7471 0.9028 0.9028 0.7718 0.7476 0.0107 0.6681 0.4878 0.4878 0.5708 0.5708 0.5476 0.4450 0.3940 0.1727 0.1687 0.1703 0.1825 0.1866 0.1915 0.3466 0.3466 0.3137 0.3120 0.3120 0.2964 0.2774 0.2657 0.2519 0.2481 0.2481 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.20710131 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.83186005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73790740 PAW double counting = 61248.31735880 -59626.81419383 entropy T*S EENTRO = -0.00075602 eigenvalues EBANDS = -2607.66882520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83945797 eV energy without entropy = -416.83870195 energy(sigma->0) = -416.83920596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2247 total energy-change (2. order) :-0.1222317E-04 (-0.2792938E-08) number of electron 674.0000010 magnetization -0.0027192 augmentation part 200.2057874 magnetization -0.0005269 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.100943 electrons x Angstroem Tr[quadrupol] -14309.890667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction 6.556166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67960E-03 rms(broyden)= 0.67898E-03 rms(prec ) = 0.91496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 12.1760 4.9687 4.9687 2.3512 2.1786 2.1786 1.9218 1.5606 0.9245 0.9245 1.0806 0.9577 0.7652 0.6863 0.6863 0.5582 0.5582 0.6910 0.0166 0.6120 0.6120 0.4573 0.4265 0.1700 0.1681 0.1826 0.1863 0.2036 0.2036 0.3630 0.3630 0.3417 0.3156 0.2406 0.2490 0.2518 0.2986 0.2918 0.2679 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.20820568 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.82745248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73786718 PAW double counting = 61248.30086436 -59626.79758188 entropy T*S EENTRO = -0.00075733 eigenvalues EBANDS = -2607.67442535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83947019 eV energy without entropy = -416.83871287 energy(sigma->0) = -416.83921775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.3037664E-04 (-0.2373695E-07) number of electron 674.0000010 magnetization -0.0059980 augmentation part 200.2057667 magnetization -0.0049029 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.101176 electrons x Angstroem Tr[quadrupol] -14309.873284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction 6.269460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37487E-03 rms(broyden)= 0.37373E-03 rms(prec ) = 0.51150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 12.2933 4.6545 4.6545 3.1309 3.1309 1.9939 1.9939 1.8052 0.8704 0.8704 1.0530 1.0530 0.7789 0.6987 0.6987 0.5636 0.5636 0.6989 0.6220 0.6220 0.0176 0.4482 0.4482 0.4018 0.1683 0.1700 0.1822 0.1863 0.2004 0.2004 0.3592 0.3592 0.3332 0.3153 0.2407 0.2490 0.2512 0.2978 0.2678 0.2833 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.92149806 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.83412128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73789920 PAW double counting = 61248.28927179 -59626.78587319 entropy T*S EENTRO = -0.00076014 eigenvalues EBANDS = -2607.38122463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83950057 eV energy without entropy = -416.83874042 energy(sigma->0) = -416.83924719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3107 total energy-change (2. order) :-0.5787885E-04 (-0.3831526E-07) number of electron 674.0000010 magnetization -0.0042640 augmentation part 200.2057833 magnetization -0.0026098 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.101614 electrons x Angstroem Tr[quadrupol] -14309.855042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction 5.993436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46903E-03 rms(broyden)= 0.46813E-03 rms(prec ) = 0.59633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 12.3176 5.1519 5.1519 3.4487 2.5120 2.0209 2.0209 1.8820 0.9045 0.9045 1.1033 1.1033 0.5897 0.5897 0.7847 0.6799 0.6799 0.7018 0.6317 0.6317 0.0173 0.5052 0.4320 0.4320 0.3817 0.3817 0.1683 0.1699 0.1822 0.1869 0.1950 0.2017 0.3524 0.3236 0.3143 0.2984 0.2801 0.2758 0.2673 0.2412 0.2485 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64547209 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.82758481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73775604 PAW double counting = 61248.22982294 -59626.72632162 entropy T*S EENTRO = -0.00076047 eigenvalues EBANDS = -2607.11175224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83955845 eV energy without entropy = -416.83879797 energy(sigma->0) = -416.83930496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3359 total energy-change (2. order) :-0.2231701E-04 (-0.4590355E-07) number of electron 674.0000010 magnetization -0.0033326 augmentation part 200.2057883 magnetization -0.0021592 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.101977 electrons x Angstroem Tr[quadrupol] -14309.821999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction 5.406305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45418E-03 rms(broyden)= 0.45325E-03 rms(prec ) = 0.63015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 12.3232 5.3972 5.3972 3.7840 2.3303 1.8881 1.8881 1.9687 1.0297 1.0297 1.1312 1.1312 0.6273 0.6273 0.7912 0.7912 0.6585 0.6585 0.6904 0.6080 0.6080 0.0181 0.4416 0.4416 0.4046 0.3902 0.1682 0.1699 0.1796 0.1861 0.1928 0.2025 0.3551 0.3420 0.3200 0.3032 0.2920 0.2803 0.2726 0.2688 0.2513 0.2490 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05833846 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.82409908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73770125 PAW double counting = 61248.23788791 -59626.73436432 entropy T*S EENTRO = -0.00076024 eigenvalues EBANDS = -2606.52809437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83958076 eV energy without entropy = -416.83882052 energy(sigma->0) = -416.83932735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2701 total energy-change (2. order) :-0.9969728E-05 (-0.1726846E-07) number of electron 674.0000010 magnetization -0.0033326 augmentation part 200.2057883 magnetization -0.0021592 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.102086 electrons x Angstroem Tr[quadrupol] -14309.804967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction 5.107466 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.75949845 Ewald energy TEWEN = 355145.26317632 -Hartree energ DENC = -404992.81717008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73766802 PAW double counting = 61248.25602970 -59626.75257713 entropy T*S EENTRO = -0.00076125 eigenvalues EBANDS = -2606.23608809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83959073 eV energy without entropy = -416.83882948 energy(sigma->0) = -416.83933698 -------------------------------------------------------------------------------------------------------- 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 -73.9638 2 -73.9559 3 -73.9602 4 -73.9611 5 -73.9565 6 -73.9456 7 -73.9522 8 -73.9521 9 -73.9648 10 -73.9546 11 -73.9648 12 -73.9481 13 -73.9612 14 -73.9657 15 -73.9640 16 -73.9586 17 -74.4883 18 -74.4886 19 -74.4752 20 -74.4782 21 -74.4823 22 -74.4801 23 -74.4655 24 -74.4885 25 -74.4715 26 -74.4772 27 -74.4817 28 -74.4801 29 -74.4874 30 -74.4903 31 -74.4855 32 -74.4746 33 -74.4899 34 -74.4765 35 -74.5091 36 -74.4931 37 -74.4876 38 -74.4833 39 -74.4868 40 -74.4948 41 -74.4702 42 -74.4690 43 -74.4729 44 -74.4704 45 -74.4636 46 -74.4833 47 -74.5361 48 -74.4755 49 -73.9492 50 -73.9797 51 -73.9941 52 -73.9842 53 -74.1511 54 -73.9475 55 -73.9705 56 -73.9877 57 -73.9869 58 -73.9688 59 -73.9847 60 -73.9662 61 -73.9842 62 -73.9756 63 -73.9571 64 -73.9907 65 -42.0604 66 -39.7874 67 -39.4548 68 -40.5911 69 -76.9976 70 -76.8774 71 -77.0632 72 -75.4432 73 -94.9782 E-fermi : -0.3135 XC(G=0): -5.1212 alpha+bet : -5.3762 Fermi energy: -0.3135347819 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2197 1.00000 2 -21.3283 1.00000 3 -21.2218 1.00000 4 -19.7566 1.00000 5 -12.9327 1.00000 6 -10.1000 1.00000 7 -9.9145 1.00000 8 -8.9841 1.00000 9 -8.5587 1.00000 10 -8.0893 1.00000 11 -8.0794 1.00000 12 -8.0788 1.00000 13 -8.0729 1.00000 14 -8.0700 1.00000 15 -8.0673 1.00000 16 -7.5039 1.00000 17 -7.3920 1.00000 18 -7.2812 1.00000 19 -7.1520 1.00000 20 -7.1470 1.00000 21 -7.1433 1.00000 22 -7.0540 1.00000 23 -7.0044 1.00000 24 -7.0026 1.00000 25 -7.0001 1.00000 26 -6.9879 1.00000 27 -6.9837 1.00000 28 -6.9803 1.00000 29 -6.9775 1.00000 30 -6.9624 1.00000 31 -6.8149 1.00000 32 -6.5514 1.00000 33 -6.5431 1.00000 34 -6.5397 1.00000 35 -6.4217 1.00000 36 -6.2439 1.00000 37 -6.2430 1.00000 38 -6.2403 1.00000 39 -6.2391 1.00000 40 -6.2349 1.00000 41 -6.2338 1.00000 42 -6.2303 1.00000 43 -6.2298 1.00000 44 -6.2286 1.00000 45 -6.2282 1.00000 46 -6.2250 1.00000 47 -6.2244 1.00000 48 -6.2213 1.00000 49 -6.2181 1.00000 50 -6.1527 1.00000 51 -6.1326 1.00000 52 -6.1314 1.00000 53 -6.0916 1.00000 54 -6.0782 1.00000 55 -6.0750 1.00000 56 -6.0681 1.00000 57 -6.0674 1.00000 58 -6.0654 1.00000 59 -6.0447 1.00000 60 -5.8899 1.00000 61 -5.8787 1.00000 62 -5.8759 1.00000 63 -5.8730 1.00000 64 -5.8644 1.00000 65 -5.8116 1.00000 66 -5.7542 1.00000 67 -5.7507 1.00000 68 -5.7502 1.00000 69 -5.7472 1.00000 70 -5.7442 1.00000 71 -5.7433 1.00000 72 -5.6017 1.00000 73 -5.4112 1.00000 74 -5.4022 1.00000 75 -5.4019 1.00000 76 -5.3977 1.00000 77 -5.3969 1.00000 78 -5.3861 1.00000 79 -5.3158 1.00000 80 -5.3020 1.00000 81 -5.2827 1.00000 82 -5.2625 1.00000 83 -5.2420 1.00000 84 -5.2393 1.00000 85 -5.2362 1.00000 86 -5.2311 1.00000 87 -5.2294 1.00000 88 -5.2021 1.00000 89 -5.1999 1.00000 90 -5.1979 1.00000 91 -5.1947 1.00000 92 -5.1910 1.00000 93 -5.1828 1.00000 94 -4.8331 1.00000 95 -4.8047 1.00000 96 -4.8002 1.00000 97 -4.7851 1.00000 98 -4.7815 1.00000 99 -4.7778 1.00000 100 -4.7581 1.00000 101 -4.7382 1.00000 102 -4.7363 1.00000 103 -4.7326 1.00000 104 -4.7301 1.00000 105 -4.7265 1.00000 106 -4.7249 1.00000 107 -4.7243 1.00000 108 -4.7218 1.00000 109 -4.7208 1.00000 110 -4.7165 1.00000 111 -4.7012 1.00000 112 -4.6824 1.00000 113 -4.6087 1.00000 114 -4.5973 1.00000 115 -4.5930 1.00000 116 -4.5916 1.00000 117 -4.5908 1.00000 118 -4.5845 1.00000 119 -4.3837 1.00000 120 -4.3131 1.00000 121 -4.3109 1.00000 122 -4.3027 1.00000 123 -4.2979 1.00000 124 -4.2941 1.00000 125 -4.2920 1.00000 126 -4.2883 1.00000 127 -4.2827 1.00000 128 -4.2235 1.00000 129 -4.2191 1.00000 130 -4.2063 1.00000 131 -4.1870 1.00000 132 -4.1720 1.00000 133 -4.1523 1.00000 134 -4.1451 1.00000 135 -4.1430 1.00000 136 -4.1387 1.00000 137 -4.1373 1.00000 138 -4.0659 1.00000 139 -4.0071 1.00000 140 -4.0014 1.00000 141 -3.9986 1.00000 142 -3.9975 1.00000 143 -3.9920 1.00000 144 -3.9847 1.00000 145 -3.9803 1.00000 146 -3.9768 1.00000 147 -3.9494 1.00000 148 -3.8681 1.00000 149 -3.8667 1.00000 150 -3.7720 1.00000 151 -3.7688 1.00000 152 -3.7680 1.00000 153 -3.7645 1.00000 154 -3.7556 1.00000 155 -3.7482 1.00000 156 -3.7130 1.00000 157 -3.6792 1.00000 158 -3.6679 1.00000 159 -3.6664 1.00000 160 -3.5259 1.00000 161 -3.5153 1.00000 162 -3.5099 1.00000 163 -3.5071 1.00000 164 -3.5052 1.00000 165 -3.5045 1.00000 166 -3.4505 1.00000 167 -3.4145 1.00000 168 -3.4107 1.00000 169 -3.4063 1.00000 170 -3.3997 1.00000 171 -3.3941 1.00000 172 -3.3850 1.00000 173 -3.3736 1.00000 174 -3.3456 1.00000 175 -3.3376 1.00000 176 -3.3339 1.00000 177 -3.3264 1.00000 178 -3.3194 1.00000 179 -3.3176 1.00000 180 -3.3152 1.00000 181 -3.3118 1.00000 182 -3.3101 1.00000 183 -3.3072 1.00000 184 -3.3058 1.00000 185 -3.3047 1.00000 186 -3.3015 1.00000 187 -3.2991 1.00000 188 -3.2981 1.00000 189 -3.2950 1.00000 190 -3.2914 1.00000 191 -3.2875 1.00000 192 -3.2849 1.00000 193 -3.2797 1.00000 194 -3.2130 1.00000 195 -3.1858 1.00000 196 -3.1780 1.00000 197 -3.1769 1.00000 198 -3.1679 1.00000 199 -3.1653 1.00000 200 -3.1534 1.00000 201 -3.1265 1.00000 202 -3.1168 1.00000 203 -3.1134 1.00000 204 -3.1045 1.00000 205 -3.0847 1.00000 206 -3.0684 1.00000 207 -3.0468 1.00000 208 -3.0258 1.00000 209 -3.0172 1.00000 210 -3.0085 1.00000 211 -2.9940 1.00000 212 -2.9920 1.00000 213 -2.9840 1.00000 214 -2.9789 1.00000 215 -2.9560 1.00000 216 -2.8186 1.00000 217 -2.6151 1.00000 218 -2.6096 1.00000 219 -2.6061 1.00000 220 -2.6043 1.00000 221 -2.5966 1.00000 222 -2.5942 1.00000 223 -2.5490 1.00000 224 -2.5456 1.00000 225 -2.5405 1.00000 226 -2.5359 1.00000 227 -2.5344 1.00000 228 -2.5317 1.00000 229 -2.4849 1.00000 230 -2.4811 1.00000 231 -2.4752 1.00000 232 -2.4720 1.00000 233 -2.4145 1.00000 234 -2.4069 1.00000 235 -2.4060 1.00000 236 -2.3424 1.00000 237 -2.3385 1.00000 238 -2.3334 1.00000 239 -2.3286 1.00000 240 -2.3235 1.00000 241 -2.3165 1.00000 242 -2.2734 1.00000 243 -2.2476 1.00000 244 -2.2442 1.00000 245 -2.2423 1.00000 246 -2.2352 1.00000 247 -2.1564 1.00000 248 -1.9754 1.00000 249 -1.9657 1.00000 250 -1.9561 1.00000 251 -1.9531 1.00000 252 -1.9399 1.00000 253 -1.9369 1.00000 254 -1.9341 1.00000 255 -1.9042 1.00000 256 -1.8834 1.00000 257 -1.8778 1.00000 258 -1.8700 1.00000 259 -1.8608 1.00000 260 -1.8553 1.00000 261 -1.8550 1.00000 262 -1.8537 1.00000 263 -1.8308 1.00000 264 -1.8291 1.00000 265 -1.8255 1.00000 266 -1.8246 1.00000 267 -1.8219 1.00000 268 -1.8125 1.00000 269 -1.6662 1.00000 270 -1.6575 1.00000 271 -1.6540 1.00000 272 -1.6472 1.00000 273 -1.6382 1.00000 274 -1.6332 1.00000 275 -1.6013 1.00000 276 -1.5892 1.00000 277 -1.5877 1.00000 278 -1.5823 1.00000 279 -1.5665 1.00000 280 -1.5489 1.00000 281 -1.5407 1.00000 282 -1.5392 1.00000 283 -1.5299 1.00000 284 -1.5228 1.00000 285 -1.5138 1.00000 286 -1.5041 1.00000 287 -1.4931 1.00000 288 -1.3862 1.00000 289 -1.3789 1.00000 290 -1.3743 1.00000 291 -1.3686 1.00000 292 -1.3652 1.00000 293 -1.3613 1.00000 294 -1.3393 1.00000 295 -1.2656 1.00000 296 -1.2592 1.00000 297 -1.2530 1.00000 298 -1.0889 1.00000 299 -1.0656 1.00000 300 -1.0473 1.00000 301 -0.8638 1.00000 302 -0.8566 1.00000 303 -0.8514 1.00000 304 -0.8474 1.00000 305 -0.8454 1.00000 306 -0.8404 1.00000 307 -0.7872 1.00000 308 -0.7826 1.00000 309 -0.7105 1.00000 310 -0.6707 1.00000 311 -0.6540 1.00000 312 -0.6490 1.00000 313 -0.6452 1.00000 314 -0.6306 1.00000 315 -0.5858 1.00000 316 -0.5353 1.00000 317 -0.5270 1.00000 318 -0.4796 1.00001 319 -0.4490 1.00043 320 -0.4444 1.00068 321 -0.4417 1.00087 322 -0.3447 0.93006 323 -0.3265 0.71152 324 -0.2859 0.10263 325 -0.2830 0.07562 326 -0.2821 0.06712 327 -0.2757 0.02166 328 -0.2737 0.01069 329 -0.2726 0.00546 330 -0.2712 -0.00115 331 -0.2662 -0.01867 332 -0.2635 -0.02519 333 -0.2597 -0.03138 334 -0.2582 -0.03297 335 -0.2450 -0.03278 336 -0.2150 -0.00880 337 -0.2144 -0.00847 338 -0.2095 -0.00611 339 -0.0796 -0.00000 340 -0.0651 -0.00000 341 -0.0421 -0.00000 342 -0.0406 -0.00000 343 -0.0339 -0.00000 344 -0.0332 -0.00000 345 -0.0311 -0.00000 346 -0.0242 -0.00000 347 -0.0181 -0.00000 348 -0.0153 -0.00000 349 -0.0107 -0.00000 350 -0.0092 -0.00000 351 -0.0052 -0.00000 352 -0.0019 -0.00000 353 0.1013 -0.00000 354 0.2617 -0.00000 355 0.2650 -0.00000 356 0.2725 -0.00000 357 0.3015 -0.00000 358 0.3021 -0.00000 359 0.3031 -0.00000 360 0.3746 -0.00000 361 0.6247 -0.00000 362 0.6393 -0.00000 363 0.6931 -0.00000 364 1.7489 0.00000 365 1.7517 0.00000 366 1.7544 0.00000 367 1.7548 0.00000 368 1.7564 0.00000 369 1.7579 0.00000 370 1.9546 0.00000 371 2.0116 0.00000 372 2.0635 0.00000 373 2.0716 0.00000 374 2.0806 0.00000 375 2.0826 0.00000 376 2.0962 0.00000 377 2.1174 0.00000 378 2.1874 0.00000 379 2.2714 0.00000 380 2.2836 0.00000 381 2.2863 0.00000 382 2.2938 0.00000 383 2.2978 0.00000 384 2.3703 0.00000 385 2.4208 0.00000 386 2.4249 0.00000 387 2.4424 0.00000 388 2.7548 0.00000 389 2.7628 0.00000 390 2.7797 0.00000 391 3.2595 0.00000 392 3.3719 0.00000 393 3.3900 0.00000 394 3.4042 0.00000 395 3.4350 0.00000 396 3.4808 0.00000 397 3.7011 0.00000 398 4.2419 0.00000 399 4.3522 0.00000 400 4.3865 0.00000 401 4.4079 0.00000 402 4.4250 0.00000 403 4.4667 0.00000 404 4.7636 0.00000 405 4.8502 0.00000 406 5.1520 0.00000 407 5.1793 0.00000 408 5.2044 0.00000 409 5.2401 0.00000 410 5.2840 0.00000 411 5.2969 0.00000 412 5.3172 0.00000 413 5.3473 0.00000 414 5.6207 0.00000 415 5.6764 0.00000 416 5.7150 0.00000 417 5.7541 0.00000 418 5.8070 0.00000 419 5.8308 0.00000 420 5.8613 0.00000 421 5.9308 0.00000 422 6.1620 0.00000 423 6.2424 0.00000 424 6.2733 0.00000 425 6.3059 0.00000 426 6.3725 0.00000 427 6.3905 0.00000 428 6.3979 0.00000 429 6.4541 0.00000 430 6.5007 0.00000 431 6.6993 0.00000 432 6.7584 0.00000 433 6.8376 0.00000 434 6.8633 0.00000 435 6.8858 0.00000 436 6.9782 0.00000 437 7.0433 0.00000 438 7.0619 0.00000 439 7.0760 0.00000 440 7.1684 0.00000 441 7.2154 0.00000 442 7.2866 0.00000 443 7.3020 0.00000 444 7.3660 0.00000 445 7.4175 0.00000 446 7.4429 0.00000 447 7.4837 0.00000 448 7.5022 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2196 1.00000 2 -21.3285 1.00000 3 -21.2216 1.00000 4 -19.7565 1.00000 5 -12.9326 1.00000 6 -10.0986 1.00000 7 -9.6724 1.00000 8 -8.9998 1.00000 9 -8.9778 1.00000 10 -8.3844 1.00000 11 -8.3797 1.00000 12 -8.3189 1.00000 13 -7.6888 1.00000 14 -7.4949 1.00000 15 -7.4909 1.00000 16 -7.3775 1.00000 17 -7.3580 1.00000 18 -7.1895 1.00000 19 -7.1591 1.00000 20 -7.1560 1.00000 21 -7.1456 1.00000 22 -7.1200 1.00000 23 -6.9772 1.00000 24 -6.9745 1.00000 25 -6.9228 1.00000 26 -6.8621 1.00000 27 -6.8174 1.00000 28 -6.8093 1.00000 29 -6.7762 1.00000 30 -6.7519 1.00000 31 -6.7508 1.00000 32 -6.6511 1.00000 33 -6.6453 1.00000 34 -6.6257 1.00000 35 -6.5433 1.00000 36 -6.5369 1.00000 37 -6.5283 1.00000 38 -6.4393 1.00000 39 -6.4195 1.00000 40 -6.4185 1.00000 41 -6.3991 1.00000 42 -6.3883 1.00000 43 -6.3441 1.00000 44 -6.2828 1.00000 45 -6.2740 1.00000 46 -6.2491 1.00000 47 -6.1979 1.00000 48 -6.1712 1.00000 49 -6.1301 1.00000 50 -6.1061 1.00000 51 -6.1028 1.00000 52 -6.0776 1.00000 53 -6.0703 1.00000 54 -6.0556 1.00000 55 -6.0497 1.00000 56 -6.0300 1.00000 57 -6.0176 1.00000 58 -6.0145 1.00000 59 -6.0104 1.00000 60 -6.0018 1.00000 61 -5.9996 1.00000 62 -5.9978 1.00000 63 -5.9281 1.00000 64 -5.9186 1.00000 65 -5.9050 1.00000 66 -5.8474 1.00000 67 -5.8400 1.00000 68 -5.7763 1.00000 69 -5.7586 1.00000 70 -5.7370 1.00000 71 -5.6787 1.00000 72 -5.6650 1.00000 73 -5.6551 1.00000 74 -5.6501 1.00000 75 -5.5978 1.00000 76 -5.5891 1.00000 77 -5.5816 1.00000 78 -5.4647 1.00000 79 -5.4562 1.00000 80 -5.3519 1.00000 81 -5.3449 1.00000 82 -5.2914 1.00000 83 -5.2831 1.00000 84 -5.2434 1.00000 85 -5.2254 1.00000 86 -5.2133 1.00000 87 -5.1376 1.00000 88 -5.1311 1.00000 89 -5.1131 1.00000 90 -5.1082 1.00000 91 -5.0755 1.00000 92 -5.0640 1.00000 93 -5.0485 1.00000 94 -5.0315 1.00000 95 -5.0019 1.00000 96 -4.9495 1.00000 97 -4.9419 1.00000 98 -4.8920 1.00000 99 -4.8809 1.00000 100 -4.8416 1.00000 101 -4.8351 1.00000 102 -4.8223 1.00000 103 -4.8099 1.00000 104 -4.8001 1.00000 105 -4.7648 1.00000 106 -4.7615 1.00000 107 -4.7386 1.00000 108 -4.6884 1.00000 109 -4.6807 1.00000 110 -4.6474 1.00000 111 -4.6395 1.00000 112 -4.6207 1.00000 113 -4.6149 1.00000 114 -4.5706 1.00000 115 -4.5648 1.00000 116 -4.5297 1.00000 117 -4.4358 1.00000 118 -4.4270 1.00000 119 -4.4149 1.00000 120 -4.3942 1.00000 121 -4.3826 1.00000 122 -4.3426 1.00000 123 -4.3172 1.00000 124 -4.2558 1.00000 125 -4.2353 1.00000 126 -4.2253 1.00000 127 -4.2176 1.00000 128 -4.2076 1.00000 129 -4.1856 1.00000 130 -4.1537 1.00000 131 -4.1280 1.00000 132 -4.1177 1.00000 133 -4.1142 1.00000 134 -4.1048 1.00000 135 -4.0869 1.00000 136 -4.0582 1.00000 137 -4.0459 1.00000 138 -4.0368 1.00000 139 -4.0204 1.00000 140 -4.0048 1.00000 141 -3.9924 1.00000 142 -3.9789 1.00000 143 -3.9530 1.00000 144 -3.9339 1.00000 145 -3.9063 1.00000 146 -3.8344 1.00000 147 -3.8210 1.00000 148 -3.8180 1.00000 149 -3.8101 1.00000 150 -3.8012 1.00000 151 -3.7961 1.00000 152 -3.7778 1.00000 153 -3.7423 1.00000 154 -3.7310 1.00000 155 -3.7169 1.00000 156 -3.7112 1.00000 157 -3.6870 1.00000 158 -3.6776 1.00000 159 -3.6570 1.00000 160 -3.6489 1.00000 161 -3.6149 1.00000 162 -3.6122 1.00000 163 -3.6050 1.00000 164 -3.5965 1.00000 165 -3.5934 1.00000 166 -3.5814 1.00000 167 -3.5529 1.00000 168 -3.5467 1.00000 169 -3.5431 1.00000 170 -3.4913 1.00000 171 -3.4859 1.00000 172 -3.4743 1.00000 173 -3.4632 1.00000 174 -3.4499 1.00000 175 -3.4412 1.00000 176 -3.4313 1.00000 177 -3.4241 1.00000 178 -3.4109 1.00000 179 -3.4048 1.00000 180 -3.3939 1.00000 181 -3.3562 1.00000 182 -3.3334 1.00000 183 -3.3199 1.00000 184 -3.3018 1.00000 185 -3.2919 1.00000 186 -3.2858 1.00000 187 -3.2770 1.00000 188 -3.2658 1.00000 189 -3.2556 1.00000 190 -3.2463 1.00000 191 -3.2441 1.00000 192 -3.2411 1.00000 193 -3.2250 1.00000 194 -3.2167 1.00000 195 -3.2133 1.00000 196 -3.2011 1.00000 197 -3.1685 1.00000 198 -3.1388 1.00000 199 -3.1234 1.00000 200 -3.0581 1.00000 201 -3.0389 1.00000 202 -3.0122 1.00000 203 -2.9615 1.00000 204 -2.9535 1.00000 205 -2.9469 1.00000 206 -2.9343 1.00000 207 -2.9219 1.00000 208 -2.8948 1.00000 209 -2.8333 1.00000 210 -2.8277 1.00000 211 -2.8203 1.00000 212 -2.8131 1.00000 213 -2.8040 1.00000 214 -2.6717 1.00000 215 -2.6648 1.00000 216 -2.6544 1.00000 217 -2.6506 1.00000 218 -2.6353 1.00000 219 -2.6074 1.00000 220 -2.5178 1.00000 221 -2.4937 1.00000 222 -2.4890 1.00000 223 -2.4845 1.00000 224 -2.4808 1.00000 225 -2.4761 1.00000 226 -2.4707 1.00000 227 -2.4702 1.00000 228 -2.4569 1.00000 229 -2.4494 1.00000 230 -2.4433 1.00000 231 -2.4178 1.00000 232 -2.4075 1.00000 233 -2.3896 1.00000 234 -2.3804 1.00000 235 -2.3679 1.00000 236 -2.3581 1.00000 237 -2.2873 1.00000 238 -2.2765 1.00000 239 -2.2653 1.00000 240 -2.2612 1.00000 241 -2.2258 1.00000 242 -2.2170 1.00000 243 -2.2049 1.00000 244 -2.1539 1.00000 245 -2.1011 1.00000 246 -2.0887 1.00000 247 -2.0689 1.00000 248 -2.0426 1.00000 249 -2.0281 1.00000 250 -2.0088 1.00000 251 -2.0036 1.00000 252 -1.9737 1.00000 253 -1.9199 1.00000 254 -1.9062 1.00000 255 -1.8907 1.00000 256 -1.8560 1.00000 257 -1.8210 1.00000 258 -1.8140 1.00000 259 -1.7260 1.00000 260 -1.7119 1.00000 261 -1.7098 1.00000 262 -1.6892 1.00000 263 -1.6807 1.00000 264 -1.6686 1.00000 265 -1.6657 1.00000 266 -1.6210 1.00000 267 -1.6027 1.00000 268 -1.5397 1.00000 269 -1.5208 1.00000 270 -1.5085 1.00000 271 -1.5027 1.00000 272 -1.4955 1.00000 273 -1.4792 1.00000 274 -1.4536 1.00000 275 -1.4423 1.00000 276 -1.4237 1.00000 277 -1.4187 1.00000 278 -1.4156 1.00000 279 -1.4106 1.00000 280 -1.3999 1.00000 281 -1.3826 1.00000 282 -1.3721 1.00000 283 -1.3650 1.00000 284 -1.3311 1.00000 285 -1.3158 1.00000 286 -1.2960 1.00000 287 -1.2844 1.00000 288 -1.2605 1.00000 289 -1.2484 1.00000 290 -1.2125 1.00000 291 -1.2074 1.00000 292 -1.1674 1.00000 293 -1.1503 1.00000 294 -1.1479 1.00000 295 -1.1458 1.00000 296 -1.1345 1.00000 297 -1.1003 1.00000 298 -0.9887 1.00000 299 -0.9823 1.00000 300 -0.9480 1.00000 301 -0.9384 1.00000 302 -0.9277 1.00000 303 -0.9191 1.00000 304 -0.8931 1.00000 305 -0.8732 1.00000 306 -0.8562 1.00000 307 -0.8182 1.00000 308 -0.8087 1.00000 309 -0.7915 1.00000 310 -0.7552 1.00000 311 -0.7447 1.00000 312 -0.7404 1.00000 313 -0.7287 1.00000 314 -0.6923 1.00000 315 -0.6798 1.00000 316 -0.6756 1.00000 317 -0.6383 1.00000 318 -0.6272 1.00000 319 -0.6187 1.00000 320 -0.6119 1.00000 321 -0.5645 1.00000 322 -0.5501 1.00000 323 -0.5272 1.00000 324 -0.5181 1.00000 325 -0.5027 1.00000 326 -0.4980 1.00000 327 -0.4945 1.00000 328 -0.4810 1.00001 329 -0.4746 1.00003 330 -0.4487 1.00045 331 -0.4433 1.00075 332 -0.4337 1.00176 333 -0.4298 1.00243 334 -0.4262 1.00326 335 -0.4137 1.00789 336 -0.3886 1.02761 337 -0.3273 0.72421 338 -0.3073 0.39536 339 -0.3014 0.30092 340 -0.2943 0.19942 341 -0.2482 -0.03453 342 -0.2422 -0.03079 343 -0.2354 -0.02476 344 -0.2330 -0.02257 345 -0.2280 -0.01812 346 -0.2255 -0.01597 347 -0.2005 -0.00316 348 -0.1969 -0.00236 349 -0.0719 -0.00000 350 -0.0458 -0.00000 351 -0.0390 -0.00000 352 -0.0093 -0.00000 353 -0.0067 -0.00000 354 0.0190 -0.00000 355 0.0270 -0.00000 356 0.0357 -0.00000 357 0.2329 -0.00000 358 0.3415 -0.00000 359 0.3621 -0.00000 360 0.3628 -0.00000 361 0.4688 -0.00000 362 0.4948 -0.00000 363 0.5433 -0.00000 364 0.5492 -0.00000 365 0.6159 -0.00000 366 1.1743 0.00000 367 1.2960 0.00000 368 1.3036 0.00000 369 1.3894 0.00000 370 1.4764 0.00000 371 1.5713 0.00000 372 1.6033 0.00000 373 1.6693 0.00000 374 1.6734 0.00000 375 1.7854 0.00000 376 1.8293 0.00000 377 1.9900 0.00000 378 2.0148 0.00000 379 2.1699 0.00000 380 2.1967 0.00000 381 2.6169 0.00000 382 2.6503 0.00000 383 2.6858 0.00000 384 2.7197 0.00000 385 2.8746 0.00000 386 2.9608 0.00000 387 3.2044 0.00000 388 3.2158 0.00000 389 3.2269 0.00000 390 3.2667 0.00000 391 3.5254 0.00000 392 3.6935 0.00000 393 3.7488 0.00000 394 3.8539 0.00000 395 3.9197 0.00000 396 3.9804 0.00000 397 4.0077 0.00000 398 4.0341 0.00000 399 4.1462 0.00000 400 4.1727 0.00000 401 4.7074 0.00000 402 4.8675 0.00000 403 4.9474 0.00000 404 4.9522 0.00000 405 5.1154 0.00000 406 5.1335 0.00000 407 5.2055 0.00000 408 5.2882 0.00000 409 5.3289 0.00000 410 5.3583 0.00000 411 5.3885 0.00000 412 5.4221 0.00000 413 5.5513 0.00000 414 5.6317 0.00000 415 5.6535 0.00000 416 5.7706 0.00000 417 5.8297 0.00000 418 5.8485 0.00000 419 5.8672 0.00000 420 5.8741 0.00000 421 5.8873 0.00000 422 5.9055 0.00000 423 5.9381 0.00000 424 5.9815 0.00000 425 5.9923 0.00000 426 6.0560 0.00000 427 6.1897 0.00000 428 6.2429 0.00000 429 6.3797 0.00000 430 6.4880 0.00000 431 6.5047 0.00000 432 6.5608 0.00000 433 6.5702 0.00000 434 6.6250 0.00000 435 6.6416 0.00000 436 6.6735 0.00000 437 6.6948 0.00000 438 6.7300 0.00000 439 6.7420 0.00000 440 6.8308 0.00000 441 6.8365 0.00000 442 6.9084 0.00000 443 6.9587 0.00000 444 7.0359 0.00000 445 7.0835 0.00000 446 7.1228 0.00000 447 7.1657 0.00000 448 7.2726 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2196 1.00000 2 -21.3285 1.00000 3 -21.2216 1.00000 4 -19.7565 1.00000 5 -12.9326 1.00000 6 -10.0984 1.00000 7 -9.6724 1.00000 8 -8.9988 1.00000 9 -8.9784 1.00000 10 -8.3861 1.00000 11 -8.3792 1.00000 12 -8.3189 1.00000 13 -7.6876 1.00000 14 -7.4949 1.00000 15 -7.4915 1.00000 16 -7.3772 1.00000 17 -7.3556 1.00000 18 -7.1899 1.00000 19 -7.1635 1.00000 20 -7.1572 1.00000 21 -7.1511 1.00000 22 -7.1154 1.00000 23 -6.9780 1.00000 24 -6.9760 1.00000 25 -6.9219 1.00000 26 -6.8455 1.00000 27 -6.8173 1.00000 28 -6.8116 1.00000 29 -6.7799 1.00000 30 -6.7527 1.00000 31 -6.7497 1.00000 32 -6.6610 1.00000 33 -6.6426 1.00000 34 -6.6208 1.00000 35 -6.5398 1.00000 36 -6.5362 1.00000 37 -6.5291 1.00000 38 -6.4353 1.00000 39 -6.4234 1.00000 40 -6.4157 1.00000 41 -6.3967 1.00000 42 -6.3879 1.00000 43 -6.3321 1.00000 44 -6.2773 1.00000 45 -6.2714 1.00000 46 -6.2580 1.00000 47 -6.2235 1.00000 48 -6.1726 1.00000 49 -6.1455 1.00000 50 -6.1069 1.00000 51 -6.1047 1.00000 52 -6.0778 1.00000 53 -6.0685 1.00000 54 -6.0532 1.00000 55 -6.0380 1.00000 56 -6.0331 1.00000 57 -6.0239 1.00000 58 -6.0142 1.00000 59 -6.0107 1.00000 60 -6.0021 1.00000 61 -5.9990 1.00000 62 -5.9975 1.00000 63 -5.9517 1.00000 64 -5.9167 1.00000 65 -5.8913 1.00000 66 -5.8451 1.00000 67 -5.8364 1.00000 68 -5.7813 1.00000 69 -5.7520 1.00000 70 -5.7375 1.00000 71 -5.6764 1.00000 72 -5.6649 1.00000 73 -5.6550 1.00000 74 -5.6503 1.00000 75 -5.5987 1.00000 76 -5.5867 1.00000 77 -5.5815 1.00000 78 -5.4656 1.00000 79 -5.4525 1.00000 80 -5.3488 1.00000 81 -5.3406 1.00000 82 -5.2876 1.00000 83 -5.2820 1.00000 84 -5.2430 1.00000 85 -5.2333 1.00000 86 -5.2085 1.00000 87 -5.1371 1.00000 88 -5.1333 1.00000 89 -5.1115 1.00000 90 -5.1058 1.00000 91 -5.0707 1.00000 92 -5.0661 1.00000 93 -5.0472 1.00000 94 -5.0363 1.00000 95 -5.0012 1.00000 96 -4.9473 1.00000 97 -4.9404 1.00000 98 -4.8916 1.00000 99 -4.8800 1.00000 100 -4.8397 1.00000 101 -4.8366 1.00000 102 -4.8207 1.00000 103 -4.8068 1.00000 104 -4.8019 1.00000 105 -4.7665 1.00000 106 -4.7611 1.00000 107 -4.7332 1.00000 108 -4.6893 1.00000 109 -4.6814 1.00000 110 -4.6525 1.00000 111 -4.6445 1.00000 112 -4.6159 1.00000 113 -4.6060 1.00000 114 -4.5726 1.00000 115 -4.5635 1.00000 116 -4.5314 1.00000 117 -4.4488 1.00000 118 -4.4282 1.00000 119 -4.4171 1.00000 120 -4.3911 1.00000 121 -4.3876 1.00000 122 -4.3321 1.00000 123 -4.3127 1.00000 124 -4.2707 1.00000 125 -4.2324 1.00000 126 -4.2257 1.00000 127 -4.2218 1.00000 128 -4.2110 1.00000 129 -4.1872 1.00000 130 -4.1464 1.00000 131 -4.1312 1.00000 132 -4.1160 1.00000 133 -4.1131 1.00000 134 -4.1047 1.00000 135 -4.0869 1.00000 136 -4.0642 1.00000 137 -4.0467 1.00000 138 -4.0382 1.00000 139 -4.0165 1.00000 140 -4.0017 1.00000 141 -3.9909 1.00000 142 -3.9778 1.00000 143 -3.9503 1.00000 144 -3.9308 1.00000 145 -3.9079 1.00000 146 -3.8355 1.00000 147 -3.8256 1.00000 148 -3.8147 1.00000 149 -3.8115 1.00000 150 -3.8011 1.00000 151 -3.7987 1.00000 152 -3.7767 1.00000 153 -3.7470 1.00000 154 -3.7284 1.00000 155 -3.7166 1.00000 156 -3.6993 1.00000 157 -3.6871 1.00000 158 -3.6783 1.00000 159 -3.6588 1.00000 160 -3.6466 1.00000 161 -3.6174 1.00000 162 -3.6087 1.00000 163 -3.6038 1.00000 164 -3.5961 1.00000 165 -3.5911 1.00000 166 -3.5793 1.00000 167 -3.5528 1.00000 168 -3.5447 1.00000 169 -3.5365 1.00000 170 -3.4929 1.00000 171 -3.4835 1.00000 172 -3.4756 1.00000 173 -3.4554 1.00000 174 -3.4495 1.00000 175 -3.4429 1.00000 176 -3.4259 1.00000 177 -3.4172 1.00000 178 -3.4069 1.00000 179 -3.4034 1.00000 180 -3.3944 1.00000 181 -3.3571 1.00000 182 -3.3311 1.00000 183 -3.3193 1.00000 184 -3.3050 1.00000 185 -3.2954 1.00000 186 -3.2857 1.00000 187 -3.2771 1.00000 188 -3.2654 1.00000 189 -3.2568 1.00000 190 -3.2495 1.00000 191 -3.2464 1.00000 192 -3.2439 1.00000 193 -3.2289 1.00000 194 -3.2209 1.00000 195 -3.2103 1.00000 196 -3.2073 1.00000 197 -3.1755 1.00000 198 -3.1425 1.00000 199 -3.1362 1.00000 200 -3.0545 1.00000 201 -3.0369 1.00000 202 -3.0211 1.00000 203 -2.9599 1.00000 204 -2.9522 1.00000 205 -2.9484 1.00000 206 -2.9322 1.00000 207 -2.9210 1.00000 208 -2.8959 1.00000 209 -2.8331 1.00000 210 -2.8271 1.00000 211 -2.8207 1.00000 212 -2.8121 1.00000 213 -2.7928 1.00000 214 -2.6725 1.00000 215 -2.6640 1.00000 216 -2.6545 1.00000 217 -2.6497 1.00000 218 -2.6421 1.00000 219 -2.6092 1.00000 220 -2.5148 1.00000 221 -2.5001 1.00000 222 -2.4922 1.00000 223 -2.4824 1.00000 224 -2.4800 1.00000 225 -2.4762 1.00000 226 -2.4738 1.00000 227 -2.4695 1.00000 228 -2.4594 1.00000 229 -2.4537 1.00000 230 -2.4455 1.00000 231 -2.4212 1.00000 232 -2.4077 1.00000 233 -2.3954 1.00000 234 -2.3778 1.00000 235 -2.3699 1.00000 236 -2.3473 1.00000 237 -2.2815 1.00000 238 -2.2737 1.00000 239 -2.2685 1.00000 240 -2.2649 1.00000 241 -2.2329 1.00000 242 -2.2166 1.00000 243 -2.2031 1.00000 244 -2.1470 1.00000 245 -2.0989 1.00000 246 -2.0842 1.00000 247 -2.0648 1.00000 248 -2.0429 1.00000 249 -2.0310 1.00000 250 -2.0097 1.00000 251 -2.0027 1.00000 252 -1.9707 1.00000 253 -1.9206 1.00000 254 -1.9073 1.00000 255 -1.8899 1.00000 256 -1.8774 1.00000 257 -1.8190 1.00000 258 -1.8129 1.00000 259 -1.7268 1.00000 260 -1.7121 1.00000 261 -1.7083 1.00000 262 -1.6890 1.00000 263 -1.6786 1.00000 264 -1.6709 1.00000 265 -1.6664 1.00000 266 -1.6211 1.00000 267 -1.5977 1.00000 268 -1.5412 1.00000 269 -1.5153 1.00000 270 -1.5059 1.00000 271 -1.5002 1.00000 272 -1.4932 1.00000 273 -1.4754 1.00000 274 -1.4561 1.00000 275 -1.4429 1.00000 276 -1.4265 1.00000 277 -1.4196 1.00000 278 -1.4167 1.00000 279 -1.4102 1.00000 280 -1.3974 1.00000 281 -1.3821 1.00000 282 -1.3749 1.00000 283 -1.3580 1.00000 284 -1.3378 1.00000 285 -1.3158 1.00000 286 -1.2978 1.00000 287 -1.2848 1.00000 288 -1.2664 1.00000 289 -1.2528 1.00000 290 -1.2135 1.00000 291 -1.2078 1.00000 292 -1.1691 1.00000 293 -1.1527 1.00000 294 -1.1476 1.00000 295 -1.1396 1.00000 296 -1.1347 1.00000 297 -1.0964 1.00000 298 -0.9904 1.00000 299 -0.9833 1.00000 300 -0.9523 1.00000 301 -0.9390 1.00000 302 -0.9269 1.00000 303 -0.9220 1.00000 304 -0.8763 1.00000 305 -0.8732 1.00000 306 -0.8550 1.00000 307 -0.8173 1.00000 308 -0.8076 1.00000 309 -0.7943 1.00000 310 -0.7618 1.00000 311 -0.7458 1.00000 312 -0.7426 1.00000 313 -0.7200 1.00000 314 -0.6914 1.00000 315 -0.6799 1.00000 316 -0.6757 1.00000 317 -0.6371 1.00000 318 -0.6258 1.00000 319 -0.6226 1.00000 320 -0.6047 1.00000 321 -0.5660 1.00000 322 -0.5554 1.00000 323 -0.5297 1.00000 324 -0.5173 1.00000 325 -0.5018 1.00000 326 -0.4962 1.00000 327 -0.4938 1.00000 328 -0.4825 1.00001 329 -0.4748 1.00003 330 -0.4496 1.00041 331 -0.4403 1.00099 332 -0.4369 1.00133 333 -0.4308 1.00226 334 -0.4282 1.00278 335 -0.4171 1.00633 336 -0.3870 1.02903 337 -0.3300 0.76254 338 -0.3096 0.43397 339 -0.3022 0.31324 340 -0.2934 0.18817 341 -0.2478 -0.03438 342 -0.2410 -0.02981 343 -0.2375 -0.02674 344 -0.2323 -0.02193 345 -0.2308 -0.02053 346 -0.2278 -0.01791 347 -0.1991 -0.00281 348 -0.1971 -0.00240 349 -0.0799 -0.00000 350 -0.0400 -0.00000 351 -0.0316 -0.00000 352 -0.0087 -0.00000 353 -0.0028 -0.00000 354 0.0225 -0.00000 355 0.0278 -0.00000 356 0.0367 -0.00000 357 0.2363 -0.00000 358 0.3445 -0.00000 359 0.3626 -0.00000 360 0.3633 -0.00000 361 0.4551 -0.00000 362 0.5015 -0.00000 363 0.5401 -0.00000 364 0.5578 -0.00000 365 0.6269 -0.00000 366 1.1751 0.00000 367 1.2961 0.00000 368 1.3046 0.00000 369 1.3950 0.00000 370 1.4651 0.00000 371 1.5624 0.00000 372 1.6165 0.00000 373 1.6693 0.00000 374 1.6720 0.00000 375 1.7680 0.00000 376 1.8474 0.00000 377 1.9946 0.00000 378 2.0041 0.00000 379 2.1713 0.00000 380 2.1894 0.00000 381 2.6144 0.00000 382 2.6528 0.00000 383 2.6852 0.00000 384 2.7077 0.00000 385 2.8967 0.00000 386 2.9578 0.00000 387 3.1856 0.00000 388 3.2162 0.00000 389 3.2205 0.00000 390 3.2816 0.00000 391 3.5281 0.00000 392 3.6578 0.00000 393 3.7735 0.00000 394 3.8707 0.00000 395 3.9017 0.00000 396 3.9762 0.00000 397 4.0127 0.00000 398 4.0564 0.00000 399 4.1387 0.00000 400 4.1737 0.00000 401 4.7216 0.00000 402 4.8442 0.00000 403 4.9438 0.00000 404 4.9566 0.00000 405 5.1182 0.00000 406 5.1396 0.00000 407 5.1950 0.00000 408 5.2874 0.00000 409 5.3426 0.00000 410 5.3626 0.00000 411 5.3833 0.00000 412 5.4348 0.00000 413 5.5740 0.00000 414 5.6321 0.00000 415 5.6429 0.00000 416 5.7405 0.00000 417 5.8249 0.00000 418 5.8339 0.00000 419 5.8696 0.00000 420 5.8853 0.00000 421 5.8905 0.00000 422 5.9027 0.00000 423 5.9321 0.00000 424 5.9784 0.00000 425 6.0008 0.00000 426 6.0569 0.00000 427 6.1658 0.00000 428 6.2390 0.00000 429 6.4068 0.00000 430 6.4226 0.00000 431 6.5039 0.00000 432 6.5333 0.00000 433 6.5903 0.00000 434 6.6295 0.00000 435 6.6609 0.00000 436 6.6788 0.00000 437 6.7058 0.00000 438 6.7278 0.00000 439 6.7626 0.00000 440 6.8213 0.00000 441 6.8646 0.00000 442 6.9160 0.00000 443 7.0297 0.00000 444 7.0662 0.00000 445 7.0960 0.00000 446 7.1181 0.00000 447 7.1608 0.00000 448 7.2505 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2197 1.00000 2 -21.3284 1.00000 3 -21.2216 1.00000 4 -19.7565 1.00000 5 -12.9326 1.00000 6 -10.0986 1.00000 7 -9.6725 1.00000 8 -9.0100 1.00000 9 -8.9671 1.00000 10 -8.3828 1.00000 11 -8.3821 1.00000 12 -8.3187 1.00000 13 -7.6878 1.00000 14 -7.4940 1.00000 15 -7.4908 1.00000 16 -7.3726 1.00000 17 -7.3571 1.00000 18 -7.1946 1.00000 19 -7.1620 1.00000 20 -7.1579 1.00000 21 -7.1572 1.00000 22 -7.1162 1.00000 23 -6.9791 1.00000 24 -6.9729 1.00000 25 -6.9209 1.00000 26 -6.8498 1.00000 27 -6.8183 1.00000 28 -6.8107 1.00000 29 -6.7769 1.00000 30 -6.7504 1.00000 31 -6.7494 1.00000 32 -6.6575 1.00000 33 -6.6457 1.00000 34 -6.6230 1.00000 35 -6.5440 1.00000 36 -6.5350 1.00000 37 -6.5291 1.00000 38 -6.4355 1.00000 39 -6.4212 1.00000 40 -6.4167 1.00000 41 -6.3974 1.00000 42 -6.3917 1.00000 43 -6.3325 1.00000 44 -6.2803 1.00000 45 -6.2723 1.00000 46 -6.2575 1.00000 47 -6.2189 1.00000 48 -6.1714 1.00000 49 -6.1423 1.00000 50 -6.1029 1.00000 51 -6.1000 1.00000 52 -6.0757 1.00000 53 -6.0679 1.00000 54 -6.0550 1.00000 55 -6.0377 1.00000 56 -6.0286 1.00000 57 -6.0218 1.00000 58 -6.0144 1.00000 59 -6.0124 1.00000 60 -6.0026 1.00000 61 -5.9981 1.00000 62 -5.9952 1.00000 63 -5.9499 1.00000 64 -5.9189 1.00000 65 -5.8881 1.00000 66 -5.8446 1.00000 67 -5.8373 1.00000 68 -5.7824 1.00000 69 -5.7523 1.00000 70 -5.7437 1.00000 71 -5.6768 1.00000 72 -5.6652 1.00000 73 -5.6552 1.00000 74 -5.6502 1.00000 75 -5.5976 1.00000 76 -5.5912 1.00000 77 -5.5766 1.00000 78 -5.4626 1.00000 79 -5.4486 1.00000 80 -5.3513 1.00000 81 -5.3402 1.00000 82 -5.2901 1.00000 83 -5.2837 1.00000 84 -5.2366 1.00000 85 -5.2337 1.00000 86 -5.2144 1.00000 87 -5.1379 1.00000 88 -5.1269 1.00000 89 -5.1135 1.00000 90 -5.1093 1.00000 91 -5.0743 1.00000 92 -5.0691 1.00000 93 -5.0388 1.00000 94 -5.0342 1.00000 95 -5.0119 1.00000 96 -4.9468 1.00000 97 -4.9417 1.00000 98 -4.8890 1.00000 99 -4.8775 1.00000 100 -4.8436 1.00000 101 -4.8360 1.00000 102 -4.8190 1.00000 103 -4.8056 1.00000 104 -4.8006 1.00000 105 -4.7776 1.00000 106 -4.7695 1.00000 107 -4.7195 1.00000 108 -4.6851 1.00000 109 -4.6828 1.00000 110 -4.6612 1.00000 111 -4.6508 1.00000 112 -4.6123 1.00000 113 -4.6071 1.00000 114 -4.5696 1.00000 115 -4.5661 1.00000 116 -4.5273 1.00000 117 -4.4547 1.00000 118 -4.4295 1.00000 119 -4.4268 1.00000 120 -4.3912 1.00000 121 -4.3796 1.00000 122 -4.3240 1.00000 123 -4.2995 1.00000 124 -4.2588 1.00000 125 -4.2394 1.00000 126 -4.2216 1.00000 127 -4.2129 1.00000 128 -4.1947 1.00000 129 -4.1911 1.00000 130 -4.1674 1.00000 131 -4.1175 1.00000 132 -4.1154 1.00000 133 -4.1114 1.00000 134 -4.1030 1.00000 135 -4.0763 1.00000 136 -4.0567 1.00000 137 -4.0480 1.00000 138 -4.0377 1.00000 139 -4.0275 1.00000 140 -4.0113 1.00000 141 -4.0005 1.00000 142 -3.9743 1.00000 143 -3.9425 1.00000 144 -3.9359 1.00000 145 -3.8967 1.00000 146 -3.8283 1.00000 147 -3.8242 1.00000 148 -3.8116 1.00000 149 -3.8082 1.00000 150 -3.8049 1.00000 151 -3.7986 1.00000 152 -3.7740 1.00000 153 -3.7354 1.00000 154 -3.7293 1.00000 155 -3.7270 1.00000 156 -3.7114 1.00000 157 -3.6948 1.00000 158 -3.6856 1.00000 159 -3.6589 1.00000 160 -3.6513 1.00000 161 -3.6232 1.00000 162 -3.6169 1.00000 163 -3.6058 1.00000 164 -3.6021 1.00000 165 -3.5982 1.00000 166 -3.5808 1.00000 167 -3.5694 1.00000 168 -3.5637 1.00000 169 -3.5467 1.00000 170 -3.4964 1.00000 171 -3.4858 1.00000 172 -3.4779 1.00000 173 -3.4696 1.00000 174 -3.4548 1.00000 175 -3.4463 1.00000 176 -3.4387 1.00000 177 -3.4294 1.00000 178 -3.4125 1.00000 179 -3.4053 1.00000 180 -3.3973 1.00000 181 -3.3528 1.00000 182 -3.3325 1.00000 183 -3.3240 1.00000 184 -3.3000 1.00000 185 -3.2879 1.00000 186 -3.2847 1.00000 187 -3.2810 1.00000 188 -3.2550 1.00000 189 -3.2483 1.00000 190 -3.2453 1.00000 191 -3.2328 1.00000 192 -3.2236 1.00000 193 -3.2192 1.00000 194 -3.2145 1.00000 195 -3.2097 1.00000 196 -3.1925 1.00000 197 -3.1564 1.00000 198 -3.1369 1.00000 199 -3.1349 1.00000 200 -3.0519 1.00000 201 -3.0443 1.00000 202 -3.0261 1.00000 203 -2.9615 1.00000 204 -2.9533 1.00000 205 -2.9482 1.00000 206 -2.9316 1.00000 207 -2.9273 1.00000 208 -2.8877 1.00000 209 -2.8352 1.00000 210 -2.8297 1.00000 211 -2.8219 1.00000 212 -2.8164 1.00000 213 -2.7910 1.00000 214 -2.6781 1.00000 215 -2.6614 1.00000 216 -2.6538 1.00000 217 -2.6455 1.00000 218 -2.6413 1.00000 219 -2.6079 1.00000 220 -2.5216 1.00000 221 -2.4978 1.00000 222 -2.4934 1.00000 223 -2.4872 1.00000 224 -2.4819 1.00000 225 -2.4768 1.00000 226 -2.4741 1.00000 227 -2.4712 1.00000 228 -2.4589 1.00000 229 -2.4509 1.00000 230 -2.4473 1.00000 231 -2.4122 1.00000 232 -2.4062 1.00000 233 -2.3846 1.00000 234 -2.3718 1.00000 235 -2.3682 1.00000 236 -2.3539 1.00000 237 -2.2868 1.00000 238 -2.2769 1.00000 239 -2.2730 1.00000 240 -2.2646 1.00000 241 -2.2241 1.00000 242 -2.2151 1.00000 243 -2.1987 1.00000 244 -2.1445 1.00000 245 -2.1046 1.00000 246 -2.0813 1.00000 247 -2.0653 1.00000 248 -2.0280 1.00000 249 -2.0258 1.00000 250 -2.0171 1.00000 251 -2.0011 1.00000 252 -1.9760 1.00000 253 -1.9194 1.00000 254 -1.9121 1.00000 255 -1.8878 1.00000 256 -1.8762 1.00000 257 -1.8159 1.00000 258 -1.8135 1.00000 259 -1.7268 1.00000 260 -1.7173 1.00000 261 -1.7139 1.00000 262 -1.6920 1.00000 263 -1.6805 1.00000 264 -1.6683 1.00000 265 -1.6609 1.00000 266 -1.6217 1.00000 267 -1.5932 1.00000 268 -1.5339 1.00000 269 -1.5198 1.00000 270 -1.5107 1.00000 271 -1.5012 1.00000 272 -1.4961 1.00000 273 -1.4886 1.00000 274 -1.4534 1.00000 275 -1.4448 1.00000 276 -1.4278 1.00000 277 -1.4204 1.00000 278 -1.4168 1.00000 279 -1.4104 1.00000 280 -1.4018 1.00000 281 -1.3826 1.00000 282 -1.3692 1.00000 283 -1.3623 1.00000 284 -1.3313 1.00000 285 -1.3151 1.00000 286 -1.2968 1.00000 287 -1.2858 1.00000 288 -1.2668 1.00000 289 -1.2361 1.00000 290 -1.2131 1.00000 291 -1.2040 1.00000 292 -1.1666 1.00000 293 -1.1531 1.00000 294 -1.1454 1.00000 295 -1.1427 1.00000 296 -1.1331 1.00000 297 -1.1101 1.00000 298 -0.9888 1.00000 299 -0.9821 1.00000 300 -0.9561 1.00000 301 -0.9403 1.00000 302 -0.9287 1.00000 303 -0.9248 1.00000 304 -0.8841 1.00000 305 -0.8772 1.00000 306 -0.8557 1.00000 307 -0.8188 1.00000 308 -0.8081 1.00000 309 -0.7907 1.00000 310 -0.7652 1.00000 311 -0.7453 1.00000 312 -0.7420 1.00000 313 -0.7179 1.00000 314 -0.6921 1.00000 315 -0.6797 1.00000 316 -0.6733 1.00000 317 -0.6335 1.00000 318 -0.6268 1.00000 319 -0.6188 1.00000 320 -0.6104 1.00000 321 -0.5664 1.00000 322 -0.5545 1.00000 323 -0.5257 1.00000 324 -0.5242 1.00000 325 -0.5052 1.00000 326 -0.5004 1.00000 327 -0.4961 1.00000 328 -0.4815 1.00001 329 -0.4769 1.00002 330 -0.4471 1.00052 331 -0.4433 1.00075 332 -0.4336 1.00178 333 -0.4303 1.00234 334 -0.4162 1.00669 335 -0.4123 1.00865 336 -0.3714 1.03471 337 -0.3164 0.54855 338 -0.3029 0.32430 339 -0.2933 0.18604 340 -0.2906 0.15372 341 -0.2447 -0.03259 342 -0.2406 -0.02949 343 -0.2313 -0.02098 344 -0.2305 -0.02025 345 -0.2267 -0.01696 346 -0.2227 -0.01379 347 -0.1992 -0.00285 348 -0.1970 -0.00239 349 -0.0698 -0.00000 350 -0.0453 -0.00000 351 -0.0386 -0.00000 352 -0.0150 -0.00000 353 -0.0075 -0.00000 354 0.0161 -0.00000 355 0.0226 -0.00000 356 0.0352 -0.00000 357 0.2324 -0.00000 358 0.3461 -0.00000 359 0.3603 -0.00000 360 0.3637 -0.00000 361 0.4496 -0.00000 362 0.5003 -0.00000 363 0.5394 -0.00000 364 0.5544 -0.00000 365 0.6252 -0.00000 366 1.1706 0.00000 367 1.2987 0.00000 368 1.3086 0.00000 369 1.3858 0.00000 370 1.4519 0.00000 371 1.5631 0.00000 372 1.6225 0.00000 373 1.6687 0.00000 374 1.6731 0.00000 375 1.7766 0.00000 376 1.8543 0.00000 377 1.9932 0.00000 378 2.0012 0.00000 379 2.1753 0.00000 380 2.1853 0.00000 381 2.6066 0.00000 382 2.6656 0.00000 383 2.6823 0.00000 384 2.7112 0.00000 385 2.8736 0.00000 386 2.9442 0.00000 387 3.2103 0.00000 388 3.2178 0.00000 389 3.2414 0.00000 390 3.2637 0.00000 391 3.4859 0.00000 392 3.7072 0.00000 393 3.7791 0.00000 394 3.8655 0.00000 395 3.8959 0.00000 396 3.9550 0.00000 397 3.9938 0.00000 398 4.0045 0.00000 399 4.1531 0.00000 400 4.1800 0.00000 401 4.7585 0.00000 402 4.8650 0.00000 403 4.9465 0.00000 404 4.9539 0.00000 405 5.1070 0.00000 406 5.1319 0.00000 407 5.2102 0.00000 408 5.3063 0.00000 409 5.3305 0.00000 410 5.3539 0.00000 411 5.3752 0.00000 412 5.4194 0.00000 413 5.5926 0.00000 414 5.6397 0.00000 415 5.6766 0.00000 416 5.7261 0.00000 417 5.8192 0.00000 418 5.8506 0.00000 419 5.8637 0.00000 420 5.8818 0.00000 421 5.8894 0.00000 422 5.9027 0.00000 423 5.9464 0.00000 424 5.9554 0.00000 425 6.0125 0.00000 426 6.0464 0.00000 427 6.1018 0.00000 428 6.2526 0.00000 429 6.4027 0.00000 430 6.4648 0.00000 431 6.4852 0.00000 432 6.5426 0.00000 433 6.5983 0.00000 434 6.6351 0.00000 435 6.6654 0.00000 436 6.6770 0.00000 437 6.7121 0.00000 438 6.7313 0.00000 439 6.7600 0.00000 440 6.8198 0.00000 441 6.8379 0.00000 442 6.8967 0.00000 443 6.9659 0.00000 444 7.0616 0.00000 445 7.1057 0.00000 446 7.1664 0.00000 447 7.2272 0.00000 448 7.2698 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2197 1.00000 2 -21.3286 1.00000 3 -21.2217 1.00000 4 -19.7565 1.00000 5 -12.9326 1.00000 6 -10.0983 1.00000 7 -9.2189 1.00000 8 -9.2062 1.00000 9 -9.2015 1.00000 10 -8.9812 1.00000 11 -7.9019 1.00000 12 -7.8682 1.00000 13 -7.8587 1.00000 14 -7.5126 1.00000 15 -7.5090 1.00000 16 -7.5074 1.00000 17 -7.3169 1.00000 18 -7.0513 1.00000 19 -7.0386 1.00000 20 -7.0368 1.00000 21 -7.0343 1.00000 22 -7.0285 1.00000 23 -7.0260 1.00000 24 -6.9046 1.00000 25 -6.7605 1.00000 26 -6.7537 1.00000 27 -6.7439 1.00000 28 -6.7310 1.00000 29 -6.7265 1.00000 30 -6.7228 1.00000 31 -6.6774 1.00000 32 -6.6754 1.00000 33 -6.6730 1.00000 34 -6.6687 1.00000 35 -6.6665 1.00000 36 -6.6626 1.00000 37 -6.5524 1.00000 38 -6.5309 1.00000 39 -6.5242 1.00000 40 -6.5198 1.00000 41 -6.5177 1.00000 42 -6.5171 1.00000 43 -6.4768 1.00000 44 -6.4726 1.00000 45 -6.4664 1.00000 46 -6.2758 1.00000 47 -6.2336 1.00000 48 -6.2276 1.00000 49 -6.2236 1.00000 50 -6.2206 1.00000 51 -6.2183 1.00000 52 -6.1869 1.00000 53 -6.1052 1.00000 54 -6.0995 1.00000 55 -6.0947 1.00000 56 -6.0363 1.00000 57 -6.0289 1.00000 58 -6.0258 1.00000 59 -6.0242 1.00000 60 -6.0217 1.00000 61 -5.9606 1.00000 62 -5.7513 1.00000 63 -5.7474 1.00000 64 -5.7426 1.00000 65 -5.7269 1.00000 66 -5.7238 1.00000 67 -5.7218 1.00000 68 -5.7206 1.00000 69 -5.7138 1.00000 70 -5.7095 1.00000 71 -5.6908 1.00000 72 -5.6829 1.00000 73 -5.6791 1.00000 74 -5.6126 1.00000 75 -5.5923 1.00000 76 -5.5817 1.00000 77 -5.5795 1.00000 78 -5.5774 1.00000 79 -5.5753 1.00000 80 -5.5452 1.00000 81 -5.4580 1.00000 82 -5.4527 1.00000 83 -5.4368 1.00000 84 -5.2464 1.00000 85 -5.2352 1.00000 86 -5.2316 1.00000 87 -5.1314 1.00000 88 -5.1109 1.00000 89 -5.1060 1.00000 90 -5.1027 1.00000 91 -5.1005 1.00000 92 -5.0941 1.00000 93 -5.0857 1.00000 94 -5.0826 1.00000 95 -5.0782 1.00000 96 -5.0604 1.00000 97 -5.0566 1.00000 98 -4.9613 1.00000 99 -4.9584 1.00000 100 -4.9559 1.00000 101 -4.8577 1.00000 102 -4.7912 1.00000 103 -4.7709 1.00000 104 -4.7649 1.00000 105 -4.7594 1.00000 106 -4.7550 1.00000 107 -4.7451 1.00000 108 -4.7408 1.00000 109 -4.7064 1.00000 110 -4.6256 1.00000 111 -4.6118 1.00000 112 -4.6079 1.00000 113 -4.4965 1.00000 114 -4.4868 1.00000 115 -4.4818 1.00000 116 -4.4163 1.00000 117 -4.3900 1.00000 118 -4.3875 1.00000 119 -4.3832 1.00000 120 -4.3770 1.00000 121 -4.3746 1.00000 122 -4.3719 1.00000 123 -4.3668 1.00000 124 -4.3643 1.00000 125 -4.3601 1.00000 126 -4.3566 1.00000 127 -4.3346 1.00000 128 -4.2222 1.00000 129 -4.0980 1.00000 130 -4.0877 1.00000 131 -4.0818 1.00000 132 -4.0601 1.00000 133 -4.0535 1.00000 134 -4.0487 1.00000 135 -4.0468 1.00000 136 -4.0309 1.00000 137 -4.0068 1.00000 138 -3.9958 1.00000 139 -3.9784 1.00000 140 -3.9253 1.00000 141 -3.9189 1.00000 142 -3.9032 1.00000 143 -3.9005 1.00000 144 -3.8987 1.00000 145 -3.8874 1.00000 146 -3.8163 1.00000 147 -3.8124 1.00000 148 -3.8087 1.00000 149 -3.8045 1.00000 150 -3.7992 1.00000 151 -3.7988 1.00000 152 -3.7942 1.00000 153 -3.7779 1.00000 154 -3.7710 1.00000 155 -3.7498 1.00000 156 -3.7396 1.00000 157 -3.7316 1.00000 158 -3.7236 1.00000 159 -3.7123 1.00000 160 -3.7039 1.00000 161 -3.6905 1.00000 162 -3.6587 1.00000 163 -3.6535 1.00000 164 -3.6429 1.00000 165 -3.6002 1.00000 166 -3.5937 1.00000 167 -3.5739 1.00000 168 -3.5244 1.00000 169 -3.5212 1.00000 170 -3.5182 1.00000 171 -3.5107 1.00000 172 -3.5083 1.00000 173 -3.5046 1.00000 174 -3.5032 1.00000 175 -3.4981 1.00000 176 -3.4858 1.00000 177 -3.4687 1.00000 178 -3.4588 1.00000 179 -3.4532 1.00000 180 -3.4284 1.00000 181 -3.4266 1.00000 182 -3.4186 1.00000 183 -3.3765 1.00000 184 -3.3696 1.00000 185 -3.3603 1.00000 186 -3.3432 1.00000 187 -3.3355 1.00000 188 -3.3286 1.00000 189 -3.2818 1.00000 190 -3.2628 1.00000 191 -3.2200 1.00000 192 -3.1964 1.00000 193 -3.1915 1.00000 194 -3.1872 1.00000 195 -3.1763 1.00000 196 -3.1631 1.00000 197 -3.0877 1.00000 198 -3.0774 1.00000 199 -3.0709 1.00000 200 -3.0667 1.00000 201 -3.0558 1.00000 202 -3.0236 1.00000 203 -3.0045 1.00000 204 -2.9975 1.00000 205 -2.9609 1.00000 206 -2.9233 1.00000 207 -2.8946 1.00000 208 -2.8912 1.00000 209 -2.7962 1.00000 210 -2.7774 1.00000 211 -2.7742 1.00000 212 -2.5456 1.00000 213 -2.5294 1.00000 214 -2.5147 1.00000 215 -2.4969 1.00000 216 -2.4439 1.00000 217 -2.4378 1.00000 218 -2.4345 1.00000 219 -2.4314 1.00000 220 -2.4291 1.00000 221 -2.4215 1.00000 222 -2.4008 1.00000 223 -2.3918 1.00000 224 -2.3885 1.00000 225 -2.3635 1.00000 226 -2.3439 1.00000 227 -2.3377 1.00000 228 -2.3253 1.00000 229 -2.3064 1.00000 230 -2.2903 1.00000 231 -2.2832 1.00000 232 -2.2796 1.00000 233 -2.2728 1.00000 234 -2.2683 1.00000 235 -2.2581 1.00000 236 -2.2489 1.00000 237 -2.2413 1.00000 238 -2.2110 1.00000 239 -2.1685 1.00000 240 -2.1633 1.00000 241 -2.1536 1.00000 242 -2.1488 1.00000 243 -2.1360 1.00000 244 -2.1284 1.00000 245 -2.1206 1.00000 246 -2.0848 1.00000 247 -2.0292 1.00000 248 -2.0166 1.00000 249 -2.0116 1.00000 250 -2.0083 1.00000 251 -2.0039 1.00000 252 -1.9892 1.00000 253 -1.9848 1.00000 254 -1.9785 1.00000 255 -1.9653 1.00000 256 -1.9521 1.00000 257 -1.9294 1.00000 258 -1.9159 1.00000 259 -1.9139 1.00000 260 -1.9031 1.00000 261 -1.8491 1.00000 262 -1.6868 1.00000 263 -1.6765 1.00000 264 -1.6008 1.00000 265 -1.5772 1.00000 266 -1.5643 1.00000 267 -1.5516 1.00000 268 -1.5166 1.00000 269 -1.5107 1.00000 270 -1.5077 1.00000 271 -1.5035 1.00000 272 -1.5014 1.00000 273 -1.4756 1.00000 274 -1.4076 1.00000 275 -1.4036 1.00000 276 -1.3835 1.00000 277 -1.3022 1.00000 278 -1.2992 1.00000 279 -1.2957 1.00000 280 -1.2915 1.00000 281 -1.2893 1.00000 282 -1.2853 1.00000 283 -1.2719 1.00000 284 -1.2666 1.00000 285 -1.2342 1.00000 286 -1.1726 1.00000 287 -1.1557 1.00000 288 -1.1455 1.00000 289 -1.1408 1.00000 290 -1.1371 1.00000 291 -1.1333 1.00000 292 -1.1294 1.00000 293 -1.1256 1.00000 294 -1.1227 1.00000 295 -1.1201 1.00000 296 -1.1109 1.00000 297 -1.0948 1.00000 298 -1.0915 1.00000 299 -1.0865 1.00000 300 -1.0737 1.00000 301 -1.0292 1.00000 302 -1.0217 1.00000 303 -0.9852 1.00000 304 -0.9108 1.00000 305 -0.8446 1.00000 306 -0.8414 1.00000 307 -0.8350 1.00000 308 -0.8259 1.00000 309 -0.8203 1.00000 310 -0.7995 1.00000 311 -0.7247 1.00000 312 -0.7227 1.00000 313 -0.7177 1.00000 314 -0.6540 1.00000 315 -0.6490 1.00000 316 -0.6433 1.00000 317 -0.6421 1.00000 318 -0.6370 1.00000 319 -0.6208 1.00000 320 -0.6126 1.00000 321 -0.6046 1.00000 322 -0.5997 1.00000 323 -0.5531 1.00000 324 -0.5458 1.00000 325 -0.5418 1.00000 326 -0.5409 1.00000 327 -0.5337 1.00000 328 -0.5326 1.00000 329 -0.5014 1.00000 330 -0.4962 1.00000 331 -0.4909 1.00000 332 -0.4863 1.00001 333 -0.4834 1.00001 334 -0.4801 1.00001 335 -0.4762 1.00002 336 -0.4735 1.00003 337 -0.4681 1.00006 338 -0.4643 1.00009 339 -0.4614 1.00012 340 -0.4495 1.00041 341 -0.4336 1.00177 342 -0.4301 1.00238 343 -0.3410 0.89586 344 -0.2046 -0.00430 345 -0.1986 -0.00271 346 -0.1961 -0.00222 347 -0.1921 -0.00158 348 -0.1852 -0.00086 349 -0.1738 -0.00028 350 -0.1488 -0.00002 351 -0.1455 -0.00001 352 -0.1378 -0.00000 353 0.1336 -0.00000 354 0.1394 -0.00000 355 0.1485 -0.00000 356 0.1503 -0.00000 357 0.1531 -0.00000 358 0.1575 -0.00000 359 0.3635 -0.00000 360 0.3694 -0.00000 361 0.3768 -0.00000 362 0.3790 -0.00000 363 0.3828 -0.00000 364 0.3856 -0.00000 365 0.4842 -0.00000 366 0.4990 -0.00000 367 0.5475 -0.00000 368 0.9034 -0.00000 369 0.9286 -0.00000 370 1.0078 -0.00000 371 1.3801 0.00000 372 1.3967 0.00000 373 1.4212 0.00000 374 1.4306 0.00000 375 1.4463 0.00000 376 1.5416 0.00000 377 2.4229 0.00000 378 2.4756 0.00000 379 2.5229 0.00000 380 2.5738 0.00000 381 2.6018 0.00000 382 2.6798 0.00000 383 2.9812 0.00000 384 2.9900 0.00000 385 2.9984 0.00000 386 3.3789 0.00000 387 3.4598 0.00000 388 3.4712 0.00000 389 3.5042 0.00000 390 3.6570 0.00000 391 3.7022 0.00000 392 3.7159 0.00000 393 3.7345 0.00000 394 3.7657 0.00000 395 3.8763 0.00000 396 3.9280 0.00000 397 3.9555 0.00000 398 3.9750 0.00000 399 4.3317 0.00000 400 4.3364 0.00000 401 4.3663 0.00000 402 4.5891 0.00000 403 4.6348 0.00000 404 4.6419 0.00000 405 4.7339 0.00000 406 4.8798 0.00000 407 5.1045 0.00000 408 5.2264 0.00000 409 5.2808 0.00000 410 5.3633 0.00000 411 5.4019 0.00000 412 5.4898 0.00000 413 5.6262 0.00000 414 5.6798 0.00000 415 5.6976 0.00000 416 5.7391 0.00000 417 5.7696 0.00000 418 5.7929 0.00000 419 5.8418 0.00000 420 5.8993 0.00000 421 5.9359 0.00000 422 5.9518 0.00000 423 6.1568 0.00000 424 6.2421 0.00000 425 6.3024 0.00000 426 6.3326 0.00000 427 6.3538 0.00000 428 6.3617 0.00000 429 6.3826 0.00000 430 6.4019 0.00000 431 6.4250 0.00000 432 6.4601 0.00000 433 6.5416 0.00000 434 6.5441 0.00000 435 6.5751 0.00000 436 6.6123 0.00000 437 6.7047 0.00000 438 6.7999 0.00000 439 6.8191 0.00000 440 6.8924 0.00000 441 6.9014 0.00000 442 6.9306 0.00000 443 7.1959 0.00000 444 7.3359 0.00000 445 7.3758 0.00000 446 7.4763 0.00000 447 7.5040 0.00000 448 7.5746 0.00000 Fermi energy: -0.3135347819 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2197 1.00000 2 -21.3283 1.00000 3 -21.2218 1.00000 4 -19.7566 1.00000 5 -12.9327 1.00000 6 -10.1000 1.00000 7 -9.9145 1.00000 8 -8.9841 1.00000 9 -8.5587 1.00000 10 -8.0893 1.00000 11 -8.0795 1.00000 12 -8.0788 1.00000 13 -8.0729 1.00000 14 -8.0700 1.00000 15 -8.0674 1.00000 16 -7.5039 1.00000 17 -7.3920 1.00000 18 -7.2812 1.00000 19 -7.1521 1.00000 20 -7.1471 1.00000 21 -7.1433 1.00000 22 -7.0540 1.00000 23 -7.0044 1.00000 24 -7.0026 1.00000 25 -7.0001 1.00000 26 -6.9879 1.00000 27 -6.9837 1.00000 28 -6.9803 1.00000 29 -6.9775 1.00000 30 -6.9625 1.00000 31 -6.8149 1.00000 32 -6.5514 1.00000 33 -6.5432 1.00000 34 -6.5398 1.00000 35 -6.4218 1.00000 36 -6.2439 1.00000 37 -6.2430 1.00000 38 -6.2403 1.00000 39 -6.2391 1.00000 40 -6.2349 1.00000 41 -6.2339 1.00000 42 -6.2303 1.00000 43 -6.2298 1.00000 44 -6.2286 1.00000 45 -6.2283 1.00000 46 -6.2250 1.00000 47 -6.2244 1.00000 48 -6.2213 1.00000 49 -6.2182 1.00000 50 -6.1528 1.00000 51 -6.1326 1.00000 52 -6.1315 1.00000 53 -6.0916 1.00000 54 -6.0782 1.00000 55 -6.0750 1.00000 56 -6.0681 1.00000 57 -6.0675 1.00000 58 -6.0654 1.00000 59 -6.0447 1.00000 60 -5.8900 1.00000 61 -5.8788 1.00000 62 -5.8760 1.00000 63 -5.8730 1.00000 64 -5.8644 1.00000 65 -5.8116 1.00000 66 -5.7542 1.00000 67 -5.7507 1.00000 68 -5.7502 1.00000 69 -5.7472 1.00000 70 -5.7442 1.00000 71 -5.7433 1.00000 72 -5.6017 1.00000 73 -5.4112 1.00000 74 -5.4022 1.00000 75 -5.4020 1.00000 76 -5.3977 1.00000 77 -5.3970 1.00000 78 -5.3862 1.00000 79 -5.3159 1.00000 80 -5.3020 1.00000 81 -5.2828 1.00000 82 -5.2626 1.00000 83 -5.2420 1.00000 84 -5.2393 1.00000 85 -5.2363 1.00000 86 -5.2311 1.00000 87 -5.2295 1.00000 88 -5.2021 1.00000 89 -5.1999 1.00000 90 -5.1979 1.00000 91 -5.1947 1.00000 92 -5.1910 1.00000 93 -5.1828 1.00000 94 -4.8331 1.00000 95 -4.8047 1.00000 96 -4.8002 1.00000 97 -4.7851 1.00000 98 -4.7815 1.00000 99 -4.7778 1.00000 100 -4.7581 1.00000 101 -4.7382 1.00000 102 -4.7363 1.00000 103 -4.7326 1.00000 104 -4.7301 1.00000 105 -4.7265 1.00000 106 -4.7249 1.00000 107 -4.7243 1.00000 108 -4.7218 1.00000 109 -4.7208 1.00000 110 -4.7166 1.00000 111 -4.7013 1.00000 112 -4.6824 1.00000 113 -4.6088 1.00000 114 -4.5973 1.00000 115 -4.5930 1.00000 116 -4.5916 1.00000 117 -4.5908 1.00000 118 -4.5846 1.00000 119 -4.3838 1.00000 120 -4.3131 1.00000 121 -4.3109 1.00000 122 -4.3027 1.00000 123 -4.2979 1.00000 124 -4.2941 1.00000 125 -4.2920 1.00000 126 -4.2884 1.00000 127 -4.2827 1.00000 128 -4.2235 1.00000 129 -4.2192 1.00000 130 -4.2064 1.00000 131 -4.1870 1.00000 132 -4.1721 1.00000 133 -4.1523 1.00000 134 -4.1451 1.00000 135 -4.1431 1.00000 136 -4.1387 1.00000 137 -4.1373 1.00000 138 -4.0659 1.00000 139 -4.0071 1.00000 140 -4.0014 1.00000 141 -3.9986 1.00000 142 -3.9976 1.00000 143 -3.9921 1.00000 144 -3.9848 1.00000 145 -3.9803 1.00000 146 -3.9768 1.00000 147 -3.9494 1.00000 148 -3.8681 1.00000 149 -3.8668 1.00000 150 -3.7720 1.00000 151 -3.7688 1.00000 152 -3.7680 1.00000 153 -3.7645 1.00000 154 -3.7556 1.00000 155 -3.7482 1.00000 156 -3.7131 1.00000 157 -3.6793 1.00000 158 -3.6680 1.00000 159 -3.6664 1.00000 160 -3.5259 1.00000 161 -3.5153 1.00000 162 -3.5099 1.00000 163 -3.5071 1.00000 164 -3.5052 1.00000 165 -3.5045 1.00000 166 -3.4505 1.00000 167 -3.4145 1.00000 168 -3.4108 1.00000 169 -3.4063 1.00000 170 -3.3998 1.00000 171 -3.3941 1.00000 172 -3.3850 1.00000 173 -3.3736 1.00000 174 -3.3457 1.00000 175 -3.3376 1.00000 176 -3.3339 1.00000 177 -3.3264 1.00000 178 -3.3194 1.00000 179 -3.3177 1.00000 180 -3.3152 1.00000 181 -3.3119 1.00000 182 -3.3102 1.00000 183 -3.3072 1.00000 184 -3.3059 1.00000 185 -3.3047 1.00000 186 -3.3016 1.00000 187 -3.2991 1.00000 188 -3.2981 1.00000 189 -3.2950 1.00000 190 -3.2914 1.00000 191 -3.2875 1.00000 192 -3.2849 1.00000 193 -3.2797 1.00000 194 -3.2130 1.00000 195 -3.1858 1.00000 196 -3.1781 1.00000 197 -3.1769 1.00000 198 -3.1679 1.00000 199 -3.1653 1.00000 200 -3.1534 1.00000 201 -3.1266 1.00000 202 -3.1169 1.00000 203 -3.1134 1.00000 204 -3.1045 1.00000 205 -3.0847 1.00000 206 -3.0685 1.00000 207 -3.0469 1.00000 208 -3.0259 1.00000 209 -3.0172 1.00000 210 -3.0086 1.00000 211 -2.9941 1.00000 212 -2.9920 1.00000 213 -2.9841 1.00000 214 -2.9789 1.00000 215 -2.9561 1.00000 216 -2.8186 1.00000 217 -2.6152 1.00000 218 -2.6097 1.00000 219 -2.6062 1.00000 220 -2.6044 1.00000 221 -2.5966 1.00000 222 -2.5943 1.00000 223 -2.5490 1.00000 224 -2.5456 1.00000 225 -2.5406 1.00000 226 -2.5360 1.00000 227 -2.5345 1.00000 228 -2.5317 1.00000 229 -2.4849 1.00000 230 -2.4812 1.00000 231 -2.4753 1.00000 232 -2.4720 1.00000 233 -2.4145 1.00000 234 -2.4069 1.00000 235 -2.4061 1.00000 236 -2.3425 1.00000 237 -2.3386 1.00000 238 -2.3334 1.00000 239 -2.3287 1.00000 240 -2.3235 1.00000 241 -2.3165 1.00000 242 -2.2735 1.00000 243 -2.2476 1.00000 244 -2.2443 1.00000 245 -2.2423 1.00000 246 -2.2352 1.00000 247 -2.1565 1.00000 248 -1.9755 1.00000 249 -1.9658 1.00000 250 -1.9562 1.00000 251 -1.9532 1.00000 252 -1.9399 1.00000 253 -1.9370 1.00000 254 -1.9341 1.00000 255 -1.9043 1.00000 256 -1.8835 1.00000 257 -1.8778 1.00000 258 -1.8700 1.00000 259 -1.8608 1.00000 260 -1.8554 1.00000 261 -1.8550 1.00000 262 -1.8537 1.00000 263 -1.8308 1.00000 264 -1.8291 1.00000 265 -1.8255 1.00000 266 -1.8246 1.00000 267 -1.8220 1.00000 268 -1.8126 1.00000 269 -1.6663 1.00000 270 -1.6575 1.00000 271 -1.6540 1.00000 272 -1.6472 1.00000 273 -1.6383 1.00000 274 -1.6332 1.00000 275 -1.6014 1.00000 276 -1.5892 1.00000 277 -1.5877 1.00000 278 -1.5824 1.00000 279 -1.5665 1.00000 280 -1.5490 1.00000 281 -1.5408 1.00000 282 -1.5393 1.00000 283 -1.5300 1.00000 284 -1.5229 1.00000 285 -1.5138 1.00000 286 -1.5042 1.00000 287 -1.4932 1.00000 288 -1.3863 1.00000 289 -1.3790 1.00000 290 -1.3743 1.00000 291 -1.3686 1.00000 292 -1.3653 1.00000 293 -1.3614 1.00000 294 -1.3394 1.00000 295 -1.2656 1.00000 296 -1.2593 1.00000 297 -1.2530 1.00000 298 -1.0890 1.00000 299 -1.0656 1.00000 300 -1.0474 1.00000 301 -0.8638 1.00000 302 -0.8567 1.00000 303 -0.8515 1.00000 304 -0.8474 1.00000 305 -0.8455 1.00000 306 -0.8405 1.00000 307 -0.7872 1.00000 308 -0.7826 1.00000 309 -0.7106 1.00000 310 -0.6708 1.00000 311 -0.6540 1.00000 312 -0.6490 1.00000 313 -0.6452 1.00000 314 -0.6306 1.00000 315 -0.5858 1.00000 316 -0.5353 1.00000 317 -0.5270 1.00000 318 -0.4797 1.00001 319 -0.4490 1.00043 320 -0.4444 1.00067 321 -0.4418 1.00086 322 -0.3447 0.93053 323 -0.3266 0.71238 324 -0.2860 0.10321 325 -0.2831 0.07610 326 -0.2821 0.06760 327 -0.2757 0.02199 328 -0.2737 0.01096 329 -0.2727 0.00572 330 -0.2712 -0.00092 331 -0.2663 -0.01853 332 -0.2636 -0.02508 333 -0.2597 -0.03131 334 -0.2582 -0.03292 335 -0.2450 -0.03281 336 -0.2151 -0.00884 337 -0.2145 -0.00850 338 -0.2096 -0.00613 339 -0.0796 -0.00000 340 -0.0652 -0.00000 341 -0.0422 -0.00000 342 -0.0406 -0.00000 343 -0.0340 -0.00000 344 -0.0333 -0.00000 345 -0.0312 -0.00000 346 -0.0242 -0.00000 347 -0.0182 -0.00000 348 -0.0153 -0.00000 349 -0.0107 -0.00000 350 -0.0093 -0.00000 351 -0.0053 -0.00000 352 -0.0020 -0.00000 353 0.1012 -0.00000 354 0.2616 -0.00000 355 0.2650 -0.00000 356 0.2725 -0.00000 357 0.3014 -0.00000 358 0.3020 -0.00000 359 0.3031 -0.00000 360 0.3746 -0.00000 361 0.6247 -0.00000 362 0.6393 -0.00000 363 0.6931 -0.00000 364 1.7488 0.00000 365 1.7516 0.00000 366 1.7544 0.00000 367 1.7548 0.00000 368 1.7564 0.00000 369 1.7578 0.00000 370 1.9546 0.00000 371 2.0116 0.00000 372 2.0635 0.00000 373 2.0716 0.00000 374 2.0805 0.00000 375 2.0826 0.00000 376 2.0962 0.00000 377 2.1174 0.00000 378 2.1874 0.00000 379 2.2714 0.00000 380 2.2836 0.00000 381 2.2862 0.00000 382 2.2937 0.00000 383 2.2978 0.00000 384 2.3703 0.00000 385 2.4208 0.00000 386 2.4249 0.00000 387 2.4424 0.00000 388 2.7547 0.00000 389 2.7628 0.00000 390 2.7797 0.00000 391 3.2595 0.00000 392 3.3718 0.00000 393 3.3900 0.00000 394 3.4042 0.00000 395 3.4350 0.00000 396 3.4808 0.00000 397 3.7013 0.00000 398 4.2418 0.00000 399 4.3528 0.00000 400 4.3864 0.00000 401 4.4079 0.00000 402 4.4250 0.00000 403 4.4667 0.00000 404 4.7664 0.00000 405 4.8618 0.00000 406 5.1472 0.00000 407 5.1845 0.00000 408 5.2053 0.00000 409 5.2406 0.00000 410 5.2841 0.00000 411 5.3005 0.00000 412 5.3207 0.00000 413 5.3519 0.00000 414 5.6580 0.00000 415 5.6798 0.00000 416 5.7188 0.00000 417 5.7685 0.00000 418 5.8080 0.00000 419 5.8358 0.00000 420 5.8856 0.00000 421 5.9836 0.00000 422 6.1993 0.00000 423 6.2447 0.00000 424 6.2735 0.00000 425 6.3064 0.00000 426 6.3785 0.00000 427 6.3937 0.00000 428 6.3997 0.00000 429 6.4579 0.00000 430 6.5024 0.00000 431 6.7500 0.00000 432 6.7759 0.00000 433 6.8690 0.00000 434 6.9244 0.00000 435 6.9386 0.00000 436 7.0393 0.00000 437 7.0713 0.00000 438 7.1008 0.00000 439 7.2597 0.00000 440 7.2988 0.00000 441 7.4065 0.00000 442 7.4498 0.00000 443 7.4693 0.00000 444 7.5077 0.00000 445 7.5359 0.00000 446 7.5591 0.00000 447 7.5906 0.00000 448 7.6164 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2196 1.00000 2 -21.3285 1.00000 3 -21.2216 1.00000 4 -19.7565 1.00000 5 -12.9326 1.00000 6 -10.0986 1.00000 7 -9.6724 1.00000 8 -8.9998 1.00000 9 -8.9778 1.00000 10 -8.3844 1.00000 11 -8.3797 1.00000 12 -8.3189 1.00000 13 -7.6888 1.00000 14 -7.4949 1.00000 15 -7.4909 1.00000 16 -7.3776 1.00000 17 -7.3580 1.00000 18 -7.1895 1.00000 19 -7.1591 1.00000 20 -7.1560 1.00000 21 -7.1456 1.00000 22 -7.1200 1.00000 23 -6.9772 1.00000 24 -6.9745 1.00000 25 -6.9229 1.00000 26 -6.8621 1.00000 27 -6.8174 1.00000 28 -6.8093 1.00000 29 -6.7762 1.00000 30 -6.7519 1.00000 31 -6.7508 1.00000 32 -6.6512 1.00000 33 -6.6453 1.00000 34 -6.6257 1.00000 35 -6.5434 1.00000 36 -6.5370 1.00000 37 -6.5284 1.00000 38 -6.4394 1.00000 39 -6.4196 1.00000 40 -6.4185 1.00000 41 -6.3991 1.00000 42 -6.3883 1.00000 43 -6.3441 1.00000 44 -6.2828 1.00000 45 -6.2740 1.00000 46 -6.2491 1.00000 47 -6.1979 1.00000 48 -6.1712 1.00000 49 -6.1301 1.00000 50 -6.1061 1.00000 51 -6.1029 1.00000 52 -6.0777 1.00000 53 -6.0703 1.00000 54 -6.0556 1.00000 55 -6.0497 1.00000 56 -6.0300 1.00000 57 -6.0176 1.00000 58 -6.0145 1.00000 59 -6.0105 1.00000 60 -6.0018 1.00000 61 -5.9996 1.00000 62 -5.9979 1.00000 63 -5.9281 1.00000 64 -5.9186 1.00000 65 -5.9050 1.00000 66 -5.8474 1.00000 67 -5.8401 1.00000 68 -5.7763 1.00000 69 -5.7586 1.00000 70 -5.7370 1.00000 71 -5.6787 1.00000 72 -5.6650 1.00000 73 -5.6551 1.00000 74 -5.6501 1.00000 75 -5.5979 1.00000 76 -5.5891 1.00000 77 -5.5816 1.00000 78 -5.4647 1.00000 79 -5.4562 1.00000 80 -5.3520 1.00000 81 -5.3449 1.00000 82 -5.2914 1.00000 83 -5.2832 1.00000 84 -5.2434 1.00000 85 -5.2254 1.00000 86 -5.2133 1.00000 87 -5.1376 1.00000 88 -5.1311 1.00000 89 -5.1131 1.00000 90 -5.1082 1.00000 91 -5.0756 1.00000 92 -5.0641 1.00000 93 -5.0485 1.00000 94 -5.0315 1.00000 95 -5.0019 1.00000 96 -4.9496 1.00000 97 -4.9420 1.00000 98 -4.8920 1.00000 99 -4.8809 1.00000 100 -4.8416 1.00000 101 -4.8352 1.00000 102 -4.8223 1.00000 103 -4.8099 1.00000 104 -4.8001 1.00000 105 -4.7648 1.00000 106 -4.7615 1.00000 107 -4.7386 1.00000 108 -4.6884 1.00000 109 -4.6807 1.00000 110 -4.6474 1.00000 111 -4.6396 1.00000 112 -4.6207 1.00000 113 -4.6149 1.00000 114 -4.5706 1.00000 115 -4.5648 1.00000 116 -4.5298 1.00000 117 -4.4358 1.00000 118 -4.4270 1.00000 119 -4.4149 1.00000 120 -4.3942 1.00000 121 -4.3826 1.00000 122 -4.3426 1.00000 123 -4.3172 1.00000 124 -4.2558 1.00000 125 -4.2354 1.00000 126 -4.2253 1.00000 127 -4.2176 1.00000 128 -4.2077 1.00000 129 -4.1856 1.00000 130 -4.1537 1.00000 131 -4.1281 1.00000 132 -4.1177 1.00000 133 -4.1142 1.00000 134 -4.1048 1.00000 135 -4.0869 1.00000 136 -4.0582 1.00000 137 -4.0459 1.00000 138 -4.0369 1.00000 139 -4.0204 1.00000 140 -4.0048 1.00000 141 -3.9924 1.00000 142 -3.9789 1.00000 143 -3.9530 1.00000 144 -3.9339 1.00000 145 -3.9064 1.00000 146 -3.8344 1.00000 147 -3.8210 1.00000 148 -3.8180 1.00000 149 -3.8101 1.00000 150 -3.8013 1.00000 151 -3.7961 1.00000 152 -3.7778 1.00000 153 -3.7424 1.00000 154 -3.7310 1.00000 155 -3.7170 1.00000 156 -3.7113 1.00000 157 -3.6870 1.00000 158 -3.6777 1.00000 159 -3.6570 1.00000 160 -3.6489 1.00000 161 -3.6149 1.00000 162 -3.6123 1.00000 163 -3.6050 1.00000 164 -3.5965 1.00000 165 -3.5935 1.00000 166 -3.5815 1.00000 167 -3.5529 1.00000 168 -3.5467 1.00000 169 -3.5432 1.00000 170 -3.4913 1.00000 171 -3.4859 1.00000 172 -3.4743 1.00000 173 -3.4632 1.00000 174 -3.4499 1.00000 175 -3.4412 1.00000 176 -3.4314 1.00000 177 -3.4241 1.00000 178 -3.4109 1.00000 179 -3.4049 1.00000 180 -3.3939 1.00000 181 -3.3562 1.00000 182 -3.3334 1.00000 183 -3.3199 1.00000 184 -3.3018 1.00000 185 -3.2919 1.00000 186 -3.2859 1.00000 187 -3.2770 1.00000 188 -3.2658 1.00000 189 -3.2556 1.00000 190 -3.2463 1.00000 191 -3.2441 1.00000 192 -3.2411 1.00000 193 -3.2251 1.00000 194 -3.2167 1.00000 195 -3.2133 1.00000 196 -3.2011 1.00000 197 -3.1686 1.00000 198 -3.1389 1.00000 199 -3.1234 1.00000 200 -3.0581 1.00000 201 -3.0390 1.00000 202 -3.0122 1.00000 203 -2.9615 1.00000 204 -2.9535 1.00000 205 -2.9469 1.00000 206 -2.9343 1.00000 207 -2.9219 1.00000 208 -2.8948 1.00000 209 -2.8334 1.00000 210 -2.8277 1.00000 211 -2.8203 1.00000 212 -2.8131 1.00000 213 -2.8041 1.00000 214 -2.6717 1.00000 215 -2.6648 1.00000 216 -2.6545 1.00000 217 -2.6506 1.00000 218 -2.6353 1.00000 219 -2.6075 1.00000 220 -2.5179 1.00000 221 -2.4937 1.00000 222 -2.4891 1.00000 223 -2.4846 1.00000 224 -2.4808 1.00000 225 -2.4761 1.00000 226 -2.4707 1.00000 227 -2.4702 1.00000 228 -2.4569 1.00000 229 -2.4494 1.00000 230 -2.4433 1.00000 231 -2.4178 1.00000 232 -2.4075 1.00000 233 -2.3896 1.00000 234 -2.3804 1.00000 235 -2.3679 1.00000 236 -2.3581 1.00000 237 -2.2873 1.00000 238 -2.2765 1.00000 239 -2.2654 1.00000 240 -2.2613 1.00000 241 -2.2258 1.00000 242 -2.2170 1.00000 243 -2.2049 1.00000 244 -2.1539 1.00000 245 -2.1012 1.00000 246 -2.0887 1.00000 247 -2.0690 1.00000 248 -2.0427 1.00000 249 -2.0281 1.00000 250 -2.0088 1.00000 251 -2.0037 1.00000 252 -1.9737 1.00000 253 -1.9199 1.00000 254 -1.9062 1.00000 255 -1.8907 1.00000 256 -1.8560 1.00000 257 -1.8210 1.00000 258 -1.8141 1.00000 259 -1.7261 1.00000 260 -1.7119 1.00000 261 -1.7099 1.00000 262 -1.6892 1.00000 263 -1.6808 1.00000 264 -1.6686 1.00000 265 -1.6658 1.00000 266 -1.6211 1.00000 267 -1.6027 1.00000 268 -1.5397 1.00000 269 -1.5208 1.00000 270 -1.5086 1.00000 271 -1.5027 1.00000 272 -1.4955 1.00000 273 -1.4792 1.00000 274 -1.4537 1.00000 275 -1.4424 1.00000 276 -1.4237 1.00000 277 -1.4187 1.00000 278 -1.4156 1.00000 279 -1.4106 1.00000 280 -1.3999 1.00000 281 -1.3827 1.00000 282 -1.3721 1.00000 283 -1.3650 1.00000 284 -1.3311 1.00000 285 -1.3158 1.00000 286 -1.2960 1.00000 287 -1.2845 1.00000 288 -1.2605 1.00000 289 -1.2485 1.00000 290 -1.2126 1.00000 291 -1.2075 1.00000 292 -1.1674 1.00000 293 -1.1504 1.00000 294 -1.1479 1.00000 295 -1.1458 1.00000 296 -1.1345 1.00000 297 -1.1004 1.00000 298 -0.9888 1.00000 299 -0.9823 1.00000 300 -0.9480 1.00000 301 -0.9384 1.00000 302 -0.9278 1.00000 303 -0.9191 1.00000 304 -0.8931 1.00000 305 -0.8732 1.00000 306 -0.8563 1.00000 307 -0.8182 1.00000 308 -0.8087 1.00000 309 -0.7916 1.00000 310 -0.7553 1.00000 311 -0.7447 1.00000 312 -0.7404 1.00000 313 -0.7287 1.00000 314 -0.6923 1.00000 315 -0.6798 1.00000 316 -0.6756 1.00000 317 -0.6384 1.00000 318 -0.6272 1.00000 319 -0.6187 1.00000 320 -0.6119 1.00000 321 -0.5645 1.00000 322 -0.5502 1.00000 323 -0.5272 1.00000 324 -0.5182 1.00000 325 -0.5028 1.00000 326 -0.4980 1.00000 327 -0.4946 1.00000 328 -0.4811 1.00001 329 -0.4746 1.00003 330 -0.4487 1.00044 331 -0.4433 1.00075 332 -0.4338 1.00175 333 -0.4299 1.00242 334 -0.4262 1.00324 335 -0.4138 1.00786 336 -0.3886 1.02757 337 -0.3274 0.72504 338 -0.3073 0.39619 339 -0.3014 0.30178 340 -0.2943 0.20010 341 -0.2482 -0.03455 342 -0.2423 -0.03083 343 -0.2354 -0.02482 344 -0.2331 -0.02263 345 -0.2281 -0.01817 346 -0.2255 -0.01601 347 -0.2006 -0.00317 348 -0.1969 -0.00237 349 -0.0719 -0.00000 350 -0.0459 -0.00000 351 -0.0391 -0.00000 352 -0.0094 -0.00000 353 -0.0067 -0.00000 354 0.0189 -0.00000 355 0.0269 -0.00000 356 0.0357 -0.00000 357 0.2329 -0.00000 358 0.3414 -0.00000 359 0.3621 -0.00000 360 0.3628 -0.00000 361 0.4688 -0.00000 362 0.4948 -0.00000 363 0.5433 -0.00000 364 0.5492 -0.00000 365 0.6159 -0.00000 366 1.1742 0.00000 367 1.2960 0.00000 368 1.3035 0.00000 369 1.3893 0.00000 370 1.4764 0.00000 371 1.5713 0.00000 372 1.6033 0.00000 373 1.6692 0.00000 374 1.6733 0.00000 375 1.7854 0.00000 376 1.8292 0.00000 377 1.9900 0.00000 378 2.0148 0.00000 379 2.1699 0.00000 380 2.1967 0.00000 381 2.6169 0.00000 382 2.6502 0.00000 383 2.6858 0.00000 384 2.7197 0.00000 385 2.8745 0.00000 386 2.9607 0.00000 387 3.2044 0.00000 388 3.2158 0.00000 389 3.2269 0.00000 390 3.2667 0.00000 391 3.5255 0.00000 392 3.6935 0.00000 393 3.7488 0.00000 394 3.8539 0.00000 395 3.9196 0.00000 396 3.9803 0.00000 397 4.0077 0.00000 398 4.0341 0.00000 399 4.1462 0.00000 400 4.1728 0.00000 401 4.7094 0.00000 402 4.8743 0.00000 403 4.9475 0.00000 404 4.9525 0.00000 405 5.1157 0.00000 406 5.1338 0.00000 407 5.2094 0.00000 408 5.2885 0.00000 409 5.3277 0.00000 410 5.3598 0.00000 411 5.3966 0.00000 412 5.4276 0.00000 413 5.5654 0.00000 414 5.6351 0.00000 415 5.6537 0.00000 416 5.7704 0.00000 417 5.8305 0.00000 418 5.8501 0.00000 419 5.8693 0.00000 420 5.8759 0.00000 421 5.8875 0.00000 422 5.9066 0.00000 423 5.9550 0.00000 424 5.9839 0.00000 425 6.0604 0.00000 426 6.1024 0.00000 427 6.1903 0.00000 428 6.2989 0.00000 429 6.3952 0.00000 430 6.5212 0.00000 431 6.5503 0.00000 432 6.5732 0.00000 433 6.6248 0.00000 434 6.6388 0.00000 435 6.6599 0.00000 436 6.6838 0.00000 437 6.7171 0.00000 438 6.7382 0.00000 439 6.7499 0.00000 440 6.8379 0.00000 441 6.8626 0.00000 442 6.9057 0.00000 443 7.0614 0.00000 444 7.1538 0.00000 445 7.1734 0.00000 446 7.2252 0.00000 447 7.3116 0.00000 448 7.9723 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2196 1.00000 2 -21.3285 1.00000 3 -21.2216 1.00000 4 -19.7565 1.00000 5 -12.9326 1.00000 6 -10.0984 1.00000 7 -9.6724 1.00000 8 -8.9988 1.00000 9 -8.9784 1.00000 10 -8.3861 1.00000 11 -8.3792 1.00000 12 -8.3189 1.00000 13 -7.6876 1.00000 14 -7.4949 1.00000 15 -7.4915 1.00000 16 -7.3773 1.00000 17 -7.3556 1.00000 18 -7.1899 1.00000 19 -7.1635 1.00000 20 -7.1572 1.00000 21 -7.1511 1.00000 22 -7.1154 1.00000 23 -6.9780 1.00000 24 -6.9760 1.00000 25 -6.9219 1.00000 26 -6.8455 1.00000 27 -6.8173 1.00000 28 -6.8116 1.00000 29 -6.7799 1.00000 30 -6.7527 1.00000 31 -6.7497 1.00000 32 -6.6610 1.00000 33 -6.6426 1.00000 34 -6.6208 1.00000 35 -6.5398 1.00000 36 -6.5362 1.00000 37 -6.5291 1.00000 38 -6.4353 1.00000 39 -6.4234 1.00000 40 -6.4157 1.00000 41 -6.3967 1.00000 42 -6.3879 1.00000 43 -6.3321 1.00000 44 -6.2774 1.00000 45 -6.2714 1.00000 46 -6.2580 1.00000 47 -6.2235 1.00000 48 -6.1726 1.00000 49 -6.1456 1.00000 50 -6.1069 1.00000 51 -6.1047 1.00000 52 -6.0778 1.00000 53 -6.0685 1.00000 54 -6.0532 1.00000 55 -6.0381 1.00000 56 -6.0331 1.00000 57 -6.0239 1.00000 58 -6.0142 1.00000 59 -6.0107 1.00000 60 -6.0022 1.00000 61 -5.9990 1.00000 62 -5.9975 1.00000 63 -5.9517 1.00000 64 -5.9168 1.00000 65 -5.8913 1.00000 66 -5.8451 1.00000 67 -5.8365 1.00000 68 -5.7813 1.00000 69 -5.7520 1.00000 70 -5.7376 1.00000 71 -5.6765 1.00000 72 -5.6650 1.00000 73 -5.6550 1.00000 74 -5.6503 1.00000 75 -5.5987 1.00000 76 -5.5867 1.00000 77 -5.5815 1.00000 78 -5.4656 1.00000 79 -5.4525 1.00000 80 -5.3488 1.00000 81 -5.3407 1.00000 82 -5.2876 1.00000 83 -5.2821 1.00000 84 -5.2430 1.00000 85 -5.2333 1.00000 86 -5.2086 1.00000 87 -5.1372 1.00000 88 -5.1333 1.00000 89 -5.1116 1.00000 90 -5.1058 1.00000 91 -5.0708 1.00000 92 -5.0662 1.00000 93 -5.0472 1.00000 94 -5.0363 1.00000 95 -5.0012 1.00000 96 -4.9473 1.00000 97 -4.9404 1.00000 98 -4.8916 1.00000 99 -4.8800 1.00000 100 -4.8397 1.00000 101 -4.8366 1.00000 102 -4.8208 1.00000 103 -4.8068 1.00000 104 -4.8020 1.00000 105 -4.7665 1.00000 106 -4.7611 1.00000 107 -4.7333 1.00000 108 -4.6894 1.00000 109 -4.6814 1.00000 110 -4.6525 1.00000 111 -4.6445 1.00000 112 -4.6159 1.00000 113 -4.6060 1.00000 114 -4.5726 1.00000 115 -4.5635 1.00000 116 -4.5315 1.00000 117 -4.4489 1.00000 118 -4.4282 1.00000 119 -4.4171 1.00000 120 -4.3911 1.00000 121 -4.3876 1.00000 122 -4.3321 1.00000 123 -4.3127 1.00000 124 -4.2707 1.00000 125 -4.2324 1.00000 126 -4.2257 1.00000 127 -4.2219 1.00000 128 -4.2110 1.00000 129 -4.1872 1.00000 130 -4.1465 1.00000 131 -4.1312 1.00000 132 -4.1161 1.00000 133 -4.1131 1.00000 134 -4.1048 1.00000 135 -4.0870 1.00000 136 -4.0642 1.00000 137 -4.0467 1.00000 138 -4.0382 1.00000 139 -4.0166 1.00000 140 -4.0017 1.00000 141 -3.9909 1.00000 142 -3.9778 1.00000 143 -3.9504 1.00000 144 -3.9308 1.00000 145 -3.9080 1.00000 146 -3.8355 1.00000 147 -3.8256 1.00000 148 -3.8148 1.00000 149 -3.8115 1.00000 150 -3.8011 1.00000 151 -3.7987 1.00000 152 -3.7767 1.00000 153 -3.7470 1.00000 154 -3.7284 1.00000 155 -3.7167 1.00000 156 -3.6993 1.00000 157 -3.6871 1.00000 158 -3.6783 1.00000 159 -3.6589 1.00000 160 -3.6467 1.00000 161 -3.6174 1.00000 162 -3.6087 1.00000 163 -3.6038 1.00000 164 -3.5961 1.00000 165 -3.5911 1.00000 166 -3.5793 1.00000 167 -3.5529 1.00000 168 -3.5448 1.00000 169 -3.5365 1.00000 170 -3.4930 1.00000 171 -3.4835 1.00000 172 -3.4756 1.00000 173 -3.4554 1.00000 174 -3.4495 1.00000 175 -3.4429 1.00000 176 -3.4259 1.00000 177 -3.4173 1.00000 178 -3.4070 1.00000 179 -3.4034 1.00000 180 -3.3944 1.00000 181 -3.3572 1.00000 182 -3.3311 1.00000 183 -3.3193 1.00000 184 -3.3051 1.00000 185 -3.2954 1.00000 186 -3.2857 1.00000 187 -3.2771 1.00000 188 -3.2654 1.00000 189 -3.2568 1.00000 190 -3.2496 1.00000 191 -3.2465 1.00000 192 -3.2440 1.00000 193 -3.2290 1.00000 194 -3.2209 1.00000 195 -3.2103 1.00000 196 -3.2073 1.00000 197 -3.1755 1.00000 198 -3.1425 1.00000 199 -3.1362 1.00000 200 -3.0546 1.00000 201 -3.0369 1.00000 202 -3.0211 1.00000 203 -2.9599 1.00000 204 -2.9522 1.00000 205 -2.9485 1.00000 206 -2.9322 1.00000 207 -2.9211 1.00000 208 -2.8959 1.00000 209 -2.8331 1.00000 210 -2.8271 1.00000 211 -2.8207 1.00000 212 -2.8121 1.00000 213 -2.7929 1.00000 214 -2.6725 1.00000 215 -2.6641 1.00000 216 -2.6545 1.00000 217 -2.6497 1.00000 218 -2.6421 1.00000 219 -2.6092 1.00000 220 -2.5148 1.00000 221 -2.5001 1.00000 222 -2.4922 1.00000 223 -2.4824 1.00000 224 -2.4800 1.00000 225 -2.4763 1.00000 226 -2.4738 1.00000 227 -2.4695 1.00000 228 -2.4595 1.00000 229 -2.4537 1.00000 230 -2.4455 1.00000 231 -2.4213 1.00000 232 -2.4078 1.00000 233 -2.3955 1.00000 234 -2.3779 1.00000 235 -2.3700 1.00000 236 -2.3473 1.00000 237 -2.2816 1.00000 238 -2.2738 1.00000 239 -2.2685 1.00000 240 -2.2649 1.00000 241 -2.2329 1.00000 242 -2.2166 1.00000 243 -2.2031 1.00000 244 -2.1470 1.00000 245 -2.0989 1.00000 246 -2.0842 1.00000 247 -2.0648 1.00000 248 -2.0430 1.00000 249 -2.0311 1.00000 250 -2.0098 1.00000 251 -2.0027 1.00000 252 -1.9707 1.00000 253 -1.9206 1.00000 254 -1.9073 1.00000 255 -1.8899 1.00000 256 -1.8774 1.00000 257 -1.8190 1.00000 258 -1.8130 1.00000 259 -1.7269 1.00000 260 -1.7121 1.00000 261 -1.7084 1.00000 262 -1.6890 1.00000 263 -1.6787 1.00000 264 -1.6710 1.00000 265 -1.6664 1.00000 266 -1.6212 1.00000 267 -1.5977 1.00000 268 -1.5412 1.00000 269 -1.5153 1.00000 270 -1.5059 1.00000 271 -1.5002 1.00000 272 -1.4933 1.00000 273 -1.4754 1.00000 274 -1.4561 1.00000 275 -1.4429 1.00000 276 -1.4266 1.00000 277 -1.4197 1.00000 278 -1.4167 1.00000 279 -1.4102 1.00000 280 -1.3974 1.00000 281 -1.3822 1.00000 282 -1.3749 1.00000 283 -1.3580 1.00000 284 -1.3378 1.00000 285 -1.3158 1.00000 286 -1.2978 1.00000 287 -1.2848 1.00000 288 -1.2665 1.00000 289 -1.2528 1.00000 290 -1.2135 1.00000 291 -1.2079 1.00000 292 -1.1692 1.00000 293 -1.1527 1.00000 294 -1.1477 1.00000 295 -1.1397 1.00000 296 -1.1348 1.00000 297 -1.0965 1.00000 298 -0.9905 1.00000 299 -0.9833 1.00000 300 -0.9523 1.00000 301 -0.9391 1.00000 302 -0.9269 1.00000 303 -0.9220 1.00000 304 -0.8763 1.00000 305 -0.8732 1.00000 306 -0.8551 1.00000 307 -0.8173 1.00000 308 -0.8077 1.00000 309 -0.7944 1.00000 310 -0.7618 1.00000 311 -0.7458 1.00000 312 -0.7427 1.00000 313 -0.7200 1.00000 314 -0.6914 1.00000 315 -0.6799 1.00000 316 -0.6757 1.00000 317 -0.6371 1.00000 318 -0.6259 1.00000 319 -0.6227 1.00000 320 -0.6047 1.00000 321 -0.5661 1.00000 322 -0.5555 1.00000 323 -0.5298 1.00000 324 -0.5173 1.00000 325 -0.5018 1.00000 326 -0.4962 1.00000 327 -0.4938 1.00000 328 -0.4826 1.00001 329 -0.4749 1.00002 330 -0.4496 1.00041 331 -0.4403 1.00099 332 -0.4370 1.00133 333 -0.4308 1.00225 334 -0.4282 1.00277 335 -0.4171 1.00630 336 -0.3870 1.02899 337 -0.3300 0.76334 338 -0.3097 0.43482 339 -0.3022 0.31412 340 -0.2935 0.18880 341 -0.2479 -0.03440 342 -0.2411 -0.02986 343 -0.2376 -0.02679 344 -0.2324 -0.02199 345 -0.2308 -0.02059 346 -0.2279 -0.01796 347 -0.1991 -0.00282 348 -0.1971 -0.00240 349 -0.0799 -0.00000 350 -0.0400 -0.00000 351 -0.0316 -0.00000 352 -0.0088 -0.00000 353 -0.0029 -0.00000 354 0.0224 -0.00000 355 0.0278 -0.00000 356 0.0367 -0.00000 357 0.2363 -0.00000 358 0.3445 -0.00000 359 0.3626 -0.00000 360 0.3632 -0.00000 361 0.4551 -0.00000 362 0.5014 -0.00000 363 0.5401 -0.00000 364 0.5578 -0.00000 365 0.6269 -0.00000 366 1.1750 0.00000 367 1.2960 0.00000 368 1.3046 0.00000 369 1.3950 0.00000 370 1.4651 0.00000 371 1.5624 0.00000 372 1.6165 0.00000 373 1.6692 0.00000 374 1.6719 0.00000 375 1.7679 0.00000 376 1.8474 0.00000 377 1.9945 0.00000 378 2.0041 0.00000 379 2.1713 0.00000 380 2.1893 0.00000 381 2.6143 0.00000 382 2.6528 0.00000 383 2.6852 0.00000 384 2.7076 0.00000 385 2.8967 0.00000 386 2.9578 0.00000 387 3.1855 0.00000 388 3.2162 0.00000 389 3.2205 0.00000 390 3.2816 0.00000 391 3.5282 0.00000 392 3.6578 0.00000 393 3.7735 0.00000 394 3.8707 0.00000 395 3.9017 0.00000 396 3.9762 0.00000 397 4.0127 0.00000 398 4.0564 0.00000 399 4.1387 0.00000 400 4.1737 0.00000 401 4.7228 0.00000 402 4.8517 0.00000 403 4.9439 0.00000 404 4.9570 0.00000 405 5.1201 0.00000 406 5.1405 0.00000 407 5.1976 0.00000 408 5.2899 0.00000 409 5.3389 0.00000 410 5.3647 0.00000 411 5.3873 0.00000 412 5.4415 0.00000 413 5.5914 0.00000 414 5.6324 0.00000 415 5.6443 0.00000 416 5.7405 0.00000 417 5.8255 0.00000 418 5.8388 0.00000 419 5.8756 0.00000 420 5.8867 0.00000 421 5.8928 0.00000 422 5.9038 0.00000 423 5.9525 0.00000 424 5.9953 0.00000 425 6.0286 0.00000 426 6.1193 0.00000 427 6.1710 0.00000 428 6.2700 0.00000 429 6.4223 0.00000 430 6.4591 0.00000 431 6.5365 0.00000 432 6.5938 0.00000 433 6.6272 0.00000 434 6.6453 0.00000 435 6.6651 0.00000 436 6.6938 0.00000 437 6.7286 0.00000 438 6.7609 0.00000 439 6.7773 0.00000 440 6.8328 0.00000 441 6.8881 0.00000 442 6.9805 0.00000 443 7.1131 0.00000 444 7.1465 0.00000 445 7.1915 0.00000 446 7.1954 0.00000 447 7.3304 0.00000 448 7.8075 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2197 1.00000 2 -21.3284 1.00000 3 -21.2216 1.00000 4 -19.7565 1.00000 5 -12.9326 1.00000 6 -10.0986 1.00000 7 -9.6725 1.00000 8 -9.0100 1.00000 9 -8.9671 1.00000 10 -8.3828 1.00000 11 -8.3821 1.00000 12 -8.3187 1.00000 13 -7.6878 1.00000 14 -7.4940 1.00000 15 -7.4908 1.00000 16 -7.3726 1.00000 17 -7.3571 1.00000 18 -7.1946 1.00000 19 -7.1620 1.00000 20 -7.1580 1.00000 21 -7.1573 1.00000 22 -7.1162 1.00000 23 -6.9792 1.00000 24 -6.9729 1.00000 25 -6.9209 1.00000 26 -6.8498 1.00000 27 -6.8183 1.00000 28 -6.8107 1.00000 29 -6.7769 1.00000 30 -6.7504 1.00000 31 -6.7494 1.00000 32 -6.6575 1.00000 33 -6.6457 1.00000 34 -6.6230 1.00000 35 -6.5441 1.00000 36 -6.5351 1.00000 37 -6.5291 1.00000 38 -6.4356 1.00000 39 -6.4212 1.00000 40 -6.4168 1.00000 41 -6.3975 1.00000 42 -6.3917 1.00000 43 -6.3325 1.00000 44 -6.2803 1.00000 45 -6.2723 1.00000 46 -6.2576 1.00000 47 -6.2189 1.00000 48 -6.1714 1.00000 49 -6.1423 1.00000 50 -6.1030 1.00000 51 -6.1001 1.00000 52 -6.0757 1.00000 53 -6.0680 1.00000 54 -6.0550 1.00000 55 -6.0378 1.00000 56 -6.0286 1.00000 57 -6.0219 1.00000 58 -6.0144 1.00000 59 -6.0124 1.00000 60 -6.0026 1.00000 61 -5.9981 1.00000 62 -5.9952 1.00000 63 -5.9499 1.00000 64 -5.9190 1.00000 65 -5.8882 1.00000 66 -5.8446 1.00000 67 -5.8373 1.00000 68 -5.7824 1.00000 69 -5.7523 1.00000 70 -5.7437 1.00000 71 -5.6768 1.00000 72 -5.6652 1.00000 73 -5.6553 1.00000 74 -5.6502 1.00000 75 -5.5977 1.00000 76 -5.5912 1.00000 77 -5.5767 1.00000 78 -5.4626 1.00000 79 -5.4487 1.00000 80 -5.3513 1.00000 81 -5.3402 1.00000 82 -5.2902 1.00000 83 -5.2838 1.00000 84 -5.2366 1.00000 85 -5.2337 1.00000 86 -5.2144 1.00000 87 -5.1379 1.00000 88 -5.1269 1.00000 89 -5.1135 1.00000 90 -5.1093 1.00000 91 -5.0744 1.00000 92 -5.0692 1.00000 93 -5.0388 1.00000 94 -5.0342 1.00000 95 -5.0119 1.00000 96 -4.9468 1.00000 97 -4.9417 1.00000 98 -4.8891 1.00000 99 -4.8775 1.00000 100 -4.8437 1.00000 101 -4.8361 1.00000 102 -4.8190 1.00000 103 -4.8056 1.00000 104 -4.8006 1.00000 105 -4.7776 1.00000 106 -4.7695 1.00000 107 -4.7195 1.00000 108 -4.6852 1.00000 109 -4.6828 1.00000 110 -4.6612 1.00000 111 -4.6508 1.00000 112 -4.6123 1.00000 113 -4.6071 1.00000 114 -4.5697 1.00000 115 -4.5661 1.00000 116 -4.5273 1.00000 117 -4.4548 1.00000 118 -4.4295 1.00000 119 -4.4268 1.00000 120 -4.3912 1.00000 121 -4.3797 1.00000 122 -4.3240 1.00000 123 -4.2996 1.00000 124 -4.2588 1.00000 125 -4.2394 1.00000 126 -4.2216 1.00000 127 -4.2129 1.00000 128 -4.1948 1.00000 129 -4.1912 1.00000 130 -4.1675 1.00000 131 -4.1175 1.00000 132 -4.1155 1.00000 133 -4.1114 1.00000 134 -4.1030 1.00000 135 -4.0764 1.00000 136 -4.0568 1.00000 137 -4.0480 1.00000 138 -4.0377 1.00000 139 -4.0275 1.00000 140 -4.0114 1.00000 141 -4.0005 1.00000 142 -3.9744 1.00000 143 -3.9426 1.00000 144 -3.9359 1.00000 145 -3.8967 1.00000 146 -3.8284 1.00000 147 -3.8242 1.00000 148 -3.8117 1.00000 149 -3.8083 1.00000 150 -3.8050 1.00000 151 -3.7987 1.00000 152 -3.7740 1.00000 153 -3.7355 1.00000 154 -3.7293 1.00000 155 -3.7271 1.00000 156 -3.7114 1.00000 157 -3.6949 1.00000 158 -3.6857 1.00000 159 -3.6589 1.00000 160 -3.6514 1.00000 161 -3.6232 1.00000 162 -3.6170 1.00000 163 -3.6058 1.00000 164 -3.6022 1.00000 165 -3.5983 1.00000 166 -3.5808 1.00000 167 -3.5694 1.00000 168 -3.5638 1.00000 169 -3.5467 1.00000 170 -3.4964 1.00000 171 -3.4859 1.00000 172 -3.4779 1.00000 173 -3.4696 1.00000 174 -3.4549 1.00000 175 -3.4463 1.00000 176 -3.4388 1.00000 177 -3.4294 1.00000 178 -3.4125 1.00000 179 -3.4053 1.00000 180 -3.3973 1.00000 181 -3.3529 1.00000 182 -3.3325 1.00000 183 -3.3240 1.00000 184 -3.3001 1.00000 185 -3.2879 1.00000 186 -3.2848 1.00000 187 -3.2810 1.00000 188 -3.2550 1.00000 189 -3.2483 1.00000 190 -3.2453 1.00000 191 -3.2328 1.00000 192 -3.2236 1.00000 193 -3.2193 1.00000 194 -3.2145 1.00000 195 -3.2097 1.00000 196 -3.1925 1.00000 197 -3.1564 1.00000 198 -3.1370 1.00000 199 -3.1349 1.00000 200 -3.0519 1.00000 201 -3.0443 1.00000 202 -3.0261 1.00000 203 -2.9616 1.00000 204 -2.9534 1.00000 205 -2.9483 1.00000 206 -2.9316 1.00000 207 -2.9273 1.00000 208 -2.8878 1.00000 209 -2.8352 1.00000 210 -2.8298 1.00000 211 -2.8220 1.00000 212 -2.8165 1.00000 213 -2.7910 1.00000 214 -2.6781 1.00000 215 -2.6614 1.00000 216 -2.6539 1.00000 217 -2.6455 1.00000 218 -2.6413 1.00000 219 -2.6080 1.00000 220 -2.5216 1.00000 221 -2.4978 1.00000 222 -2.4934 1.00000 223 -2.4872 1.00000 224 -2.4819 1.00000 225 -2.4768 1.00000 226 -2.4741 1.00000 227 -2.4713 1.00000 228 -2.4589 1.00000 229 -2.4509 1.00000 230 -2.4473 1.00000 231 -2.4122 1.00000 232 -2.4062 1.00000 233 -2.3847 1.00000 234 -2.3718 1.00000 235 -2.3682 1.00000 236 -2.3540 1.00000 237 -2.2868 1.00000 238 -2.2769 1.00000 239 -2.2730 1.00000 240 -2.2646 1.00000 241 -2.2241 1.00000 242 -2.2151 1.00000 243 -2.1988 1.00000 244 -2.1446 1.00000 245 -2.1046 1.00000 246 -2.0813 1.00000 247 -2.0654 1.00000 248 -2.0281 1.00000 249 -2.0258 1.00000 250 -2.0171 1.00000 251 -2.0012 1.00000 252 -1.9760 1.00000 253 -1.9194 1.00000 254 -1.9121 1.00000 255 -1.8879 1.00000 256 -1.8762 1.00000 257 -1.8160 1.00000 258 -1.8135 1.00000 259 -1.7268 1.00000 260 -1.7174 1.00000 261 -1.7140 1.00000 262 -1.6921 1.00000 263 -1.6805 1.00000 264 -1.6683 1.00000 265 -1.6609 1.00000 266 -1.6217 1.00000 267 -1.5933 1.00000 268 -1.5340 1.00000 269 -1.5198 1.00000 270 -1.5107 1.00000 271 -1.5013 1.00000 272 -1.4962 1.00000 273 -1.4887 1.00000 274 -1.4535 1.00000 275 -1.4448 1.00000 276 -1.4279 1.00000 277 -1.4204 1.00000 278 -1.4168 1.00000 279 -1.4104 1.00000 280 -1.4019 1.00000 281 -1.3826 1.00000 282 -1.3692 1.00000 283 -1.3623 1.00000 284 -1.3313 1.00000 285 -1.3151 1.00000 286 -1.2969 1.00000 287 -1.2859 1.00000 288 -1.2669 1.00000 289 -1.2361 1.00000 290 -1.2131 1.00000 291 -1.2040 1.00000 292 -1.1666 1.00000 293 -1.1531 1.00000 294 -1.1455 1.00000 295 -1.1428 1.00000 296 -1.1331 1.00000 297 -1.1101 1.00000 298 -0.9889 1.00000 299 -0.9822 1.00000 300 -0.9562 1.00000 301 -0.9403 1.00000 302 -0.9287 1.00000 303 -0.9248 1.00000 304 -0.8841 1.00000 305 -0.8773 1.00000 306 -0.8558 1.00000 307 -0.8188 1.00000 308 -0.8082 1.00000 309 -0.7907 1.00000 310 -0.7653 1.00000 311 -0.7454 1.00000 312 -0.7421 1.00000 313 -0.7180 1.00000 314 -0.6921 1.00000 315 -0.6797 1.00000 316 -0.6734 1.00000 317 -0.6335 1.00000 318 -0.6268 1.00000 319 -0.6188 1.00000 320 -0.6104 1.00000 321 -0.5664 1.00000 322 -0.5545 1.00000 323 -0.5258 1.00000 324 -0.5242 1.00000 325 -0.5053 1.00000 326 -0.5004 1.00000 327 -0.4962 1.00000 328 -0.4816 1.00001 329 -0.4770 1.00002 330 -0.4471 1.00052 331 -0.4434 1.00074 332 -0.4336 1.00177 333 -0.4303 1.00233 334 -0.4163 1.00666 335 -0.4124 1.00861 336 -0.3715 1.03473 337 -0.3165 0.54952 338 -0.3029 0.32509 339 -0.2933 0.18673 340 -0.2907 0.15434 341 -0.2448 -0.03263 342 -0.2407 -0.02954 343 -0.2313 -0.02104 344 -0.2305 -0.02030 345 -0.2267 -0.01701 346 -0.2227 -0.01383 347 -0.1992 -0.00285 348 -0.1971 -0.00240 349 -0.0699 -0.00000 350 -0.0453 -0.00000 351 -0.0386 -0.00000 352 -0.0150 -0.00000 353 -0.0076 -0.00000 354 0.0160 -0.00000 355 0.0225 -0.00000 356 0.0352 -0.00000 357 0.2323 -0.00000 358 0.3461 -0.00000 359 0.3602 -0.00000 360 0.3637 -0.00000 361 0.4495 -0.00000 362 0.5002 -0.00000 363 0.5394 -0.00000 364 0.5544 -0.00000 365 0.6251 -0.00000 366 1.1706 0.00000 367 1.2987 0.00000 368 1.3086 0.00000 369 1.3857 0.00000 370 1.4519 0.00000 371 1.5631 0.00000 372 1.6224 0.00000 373 1.6686 0.00000 374 1.6730 0.00000 375 1.7765 0.00000 376 1.8542 0.00000 377 1.9931 0.00000 378 2.0012 0.00000 379 2.1752 0.00000 380 2.1853 0.00000 381 2.6065 0.00000 382 2.6656 0.00000 383 2.6823 0.00000 384 2.7112 0.00000 385 2.8735 0.00000 386 2.9441 0.00000 387 3.2102 0.00000 388 3.2178 0.00000 389 3.2414 0.00000 390 3.2637 0.00000 391 3.4860 0.00000 392 3.7072 0.00000 393 3.7792 0.00000 394 3.8655 0.00000 395 3.8958 0.00000 396 3.9550 0.00000 397 3.9938 0.00000 398 4.0045 0.00000 399 4.1531 0.00000 400 4.1800 0.00000 401 4.7593 0.00000 402 4.8725 0.00000 403 4.9465 0.00000 404 4.9539 0.00000 405 5.1095 0.00000 406 5.1323 0.00000 407 5.2146 0.00000 408 5.3046 0.00000 409 5.3275 0.00000 410 5.3570 0.00000 411 5.3809 0.00000 412 5.4254 0.00000 413 5.6066 0.00000 414 5.6439 0.00000 415 5.6812 0.00000 416 5.7278 0.00000 417 5.8198 0.00000 418 5.8559 0.00000 419 5.8659 0.00000 420 5.8822 0.00000 421 5.8902 0.00000 422 5.9033 0.00000 423 5.9498 0.00000 424 5.9897 0.00000 425 6.0436 0.00000 426 6.0910 0.00000 427 6.1311 0.00000 428 6.2857 0.00000 429 6.4228 0.00000 430 6.5004 0.00000 431 6.5124 0.00000 432 6.6010 0.00000 433 6.6263 0.00000 434 6.6499 0.00000 435 6.6724 0.00000 436 6.6801 0.00000 437 6.7354 0.00000 438 6.7580 0.00000 439 6.7715 0.00000 440 6.8320 0.00000 441 6.8559 0.00000 442 6.8985 0.00000 443 6.9958 0.00000 444 7.1553 0.00000 445 7.1781 0.00000 446 7.2375 0.00000 447 7.3185 0.00000 448 7.6380 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2197 1.00000 2 -21.3286 1.00000 3 -21.2217 1.00000 4 -19.7565 1.00000 5 -12.9326 1.00000 6 -10.0983 1.00000 7 -9.2189 1.00000 8 -9.2062 1.00000 9 -9.2015 1.00000 10 -8.9812 1.00000 11 -7.9019 1.00000 12 -7.8683 1.00000 13 -7.8587 1.00000 14 -7.5126 1.00000 15 -7.5090 1.00000 16 -7.5074 1.00000 17 -7.3169 1.00000 18 -7.0513 1.00000 19 -7.0386 1.00000 20 -7.0368 1.00000 21 -7.0343 1.00000 22 -7.0285 1.00000 23 -7.0260 1.00000 24 -6.9046 1.00000 25 -6.7605 1.00000 26 -6.7537 1.00000 27 -6.7439 1.00000 28 -6.7310 1.00000 29 -6.7265 1.00000 30 -6.7228 1.00000 31 -6.6774 1.00000 32 -6.6754 1.00000 33 -6.6731 1.00000 34 -6.6687 1.00000 35 -6.6665 1.00000 36 -6.6626 1.00000 37 -6.5525 1.00000 38 -6.5309 1.00000 39 -6.5243 1.00000 40 -6.5198 1.00000 41 -6.5178 1.00000 42 -6.5172 1.00000 43 -6.4768 1.00000 44 -6.4727 1.00000 45 -6.4664 1.00000 46 -6.2758 1.00000 47 -6.2336 1.00000 48 -6.2276 1.00000 49 -6.2236 1.00000 50 -6.2206 1.00000 51 -6.2184 1.00000 52 -6.1869 1.00000 53 -6.1052 1.00000 54 -6.0995 1.00000 55 -6.0947 1.00000 56 -6.0363 1.00000 57 -6.0289 1.00000 58 -6.0258 1.00000 59 -6.0243 1.00000 60 -6.0217 1.00000 61 -5.9607 1.00000 62 -5.7513 1.00000 63 -5.7475 1.00000 64 -5.7427 1.00000 65 -5.7269 1.00000 66 -5.7238 1.00000 67 -5.7218 1.00000 68 -5.7206 1.00000 69 -5.7138 1.00000 70 -5.7095 1.00000 71 -5.6908 1.00000 72 -5.6830 1.00000 73 -5.6791 1.00000 74 -5.6126 1.00000 75 -5.5923 1.00000 76 -5.5817 1.00000 77 -5.5796 1.00000 78 -5.5774 1.00000 79 -5.5754 1.00000 80 -5.5452 1.00000 81 -5.4581 1.00000 82 -5.4527 1.00000 83 -5.4369 1.00000 84 -5.2465 1.00000 85 -5.2353 1.00000 86 -5.2317 1.00000 87 -5.1314 1.00000 88 -5.1109 1.00000 89 -5.1060 1.00000 90 -5.1027 1.00000 91 -5.1005 1.00000 92 -5.0941 1.00000 93 -5.0857 1.00000 94 -5.0826 1.00000 95 -5.0782 1.00000 96 -5.0605 1.00000 97 -5.0566 1.00000 98 -4.9613 1.00000 99 -4.9584 1.00000 100 -4.9560 1.00000 101 -4.8577 1.00000 102 -4.7912 1.00000 103 -4.7709 1.00000 104 -4.7649 1.00000 105 -4.7595 1.00000 106 -4.7550 1.00000 107 -4.7452 1.00000 108 -4.7408 1.00000 109 -4.7064 1.00000 110 -4.6256 1.00000 111 -4.6119 1.00000 112 -4.6079 1.00000 113 -4.4965 1.00000 114 -4.4868 1.00000 115 -4.4818 1.00000 116 -4.4163 1.00000 117 -4.3900 1.00000 118 -4.3876 1.00000 119 -4.3832 1.00000 120 -4.3770 1.00000 121 -4.3746 1.00000 122 -4.3719 1.00000 123 -4.3668 1.00000 124 -4.3643 1.00000 125 -4.3601 1.00000 126 -4.3566 1.00000 127 -4.3346 1.00000 128 -4.2222 1.00000 129 -4.0980 1.00000 130 -4.0877 1.00000 131 -4.0819 1.00000 132 -4.0601 1.00000 133 -4.0535 1.00000 134 -4.0487 1.00000 135 -4.0469 1.00000 136 -4.0309 1.00000 137 -4.0068 1.00000 138 -3.9959 1.00000 139 -3.9784 1.00000 140 -3.9253 1.00000 141 -3.9189 1.00000 142 -3.9032 1.00000 143 -3.9005 1.00000 144 -3.8987 1.00000 145 -3.8875 1.00000 146 -3.8163 1.00000 147 -3.8124 1.00000 148 -3.8087 1.00000 149 -3.8045 1.00000 150 -3.7993 1.00000 151 -3.7988 1.00000 152 -3.7943 1.00000 153 -3.7780 1.00000 154 -3.7710 1.00000 155 -3.7498 1.00000 156 -3.7396 1.00000 157 -3.7316 1.00000 158 -3.7237 1.00000 159 -3.7123 1.00000 160 -3.7040 1.00000 161 -3.6905 1.00000 162 -3.6587 1.00000 163 -3.6536 1.00000 164 -3.6430 1.00000 165 -3.6002 1.00000 166 -3.5937 1.00000 167 -3.5739 1.00000 168 -3.5244 1.00000 169 -3.5212 1.00000 170 -3.5183 1.00000 171 -3.5108 1.00000 172 -3.5083 1.00000 173 -3.5046 1.00000 174 -3.5032 1.00000 175 -3.4982 1.00000 176 -3.4858 1.00000 177 -3.4687 1.00000 178 -3.4589 1.00000 179 -3.4533 1.00000 180 -3.4285 1.00000 181 -3.4267 1.00000 182 -3.4186 1.00000 183 -3.3765 1.00000 184 -3.3697 1.00000 185 -3.3604 1.00000 186 -3.3432 1.00000 187 -3.3356 1.00000 188 -3.3286 1.00000 189 -3.2818 1.00000 190 -3.2628 1.00000 191 -3.2200 1.00000 192 -3.1964 1.00000 193 -3.1916 1.00000 194 -3.1872 1.00000 195 -3.1763 1.00000 196 -3.1632 1.00000 197 -3.0877 1.00000 198 -3.0774 1.00000 199 -3.0710 1.00000 200 -3.0667 1.00000 201 -3.0558 1.00000 202 -3.0236 1.00000 203 -3.0045 1.00000 204 -2.9975 1.00000 205 -2.9610 1.00000 206 -2.9233 1.00000 207 -2.8946 1.00000 208 -2.8912 1.00000 209 -2.7963 1.00000 210 -2.7774 1.00000 211 -2.7742 1.00000 212 -2.5456 1.00000 213 -2.5294 1.00000 214 -2.5147 1.00000 215 -2.4970 1.00000 216 -2.4440 1.00000 217 -2.4378 1.00000 218 -2.4346 1.00000 219 -2.4314 1.00000 220 -2.4292 1.00000 221 -2.4216 1.00000 222 -2.4009 1.00000 223 -2.3919 1.00000 224 -2.3885 1.00000 225 -2.3636 1.00000 226 -2.3439 1.00000 227 -2.3378 1.00000 228 -2.3254 1.00000 229 -2.3065 1.00000 230 -2.2903 1.00000 231 -2.2833 1.00000 232 -2.2796 1.00000 233 -2.2728 1.00000 234 -2.2683 1.00000 235 -2.2581 1.00000 236 -2.2489 1.00000 237 -2.2413 1.00000 238 -2.2110 1.00000 239 -2.1686 1.00000 240 -2.1633 1.00000 241 -2.1536 1.00000 242 -2.1489 1.00000 243 -2.1360 1.00000 244 -2.1285 1.00000 245 -2.1206 1.00000 246 -2.0848 1.00000 247 -2.0292 1.00000 248 -2.0167 1.00000 249 -2.0116 1.00000 250 -2.0084 1.00000 251 -2.0039 1.00000 252 -1.9893 1.00000 253 -1.9848 1.00000 254 -1.9786 1.00000 255 -1.9653 1.00000 256 -1.9521 1.00000 257 -1.9294 1.00000 258 -1.9159 1.00000 259 -1.9140 1.00000 260 -1.9031 1.00000 261 -1.8492 1.00000 262 -1.6868 1.00000 263 -1.6765 1.00000 264 -1.6009 1.00000 265 -1.5772 1.00000 266 -1.5643 1.00000 267 -1.5516 1.00000 268 -1.5166 1.00000 269 -1.5108 1.00000 270 -1.5078 1.00000 271 -1.5035 1.00000 272 -1.5014 1.00000 273 -1.4756 1.00000 274 -1.4076 1.00000 275 -1.4036 1.00000 276 -1.3836 1.00000 277 -1.3022 1.00000 278 -1.2992 1.00000 279 -1.2958 1.00000 280 -1.2916 1.00000 281 -1.2893 1.00000 282 -1.2854 1.00000 283 -1.2719 1.00000 284 -1.2666 1.00000 285 -1.2342 1.00000 286 -1.1727 1.00000 287 -1.1557 1.00000 288 -1.1455 1.00000 289 -1.1408 1.00000 290 -1.1371 1.00000 291 -1.1333 1.00000 292 -1.1294 1.00000 293 -1.1256 1.00000 294 -1.1227 1.00000 295 -1.1201 1.00000 296 -1.1109 1.00000 297 -1.0949 1.00000 298 -1.0915 1.00000 299 -1.0865 1.00000 300 -1.0737 1.00000 301 -1.0292 1.00000 302 -1.0217 1.00000 303 -0.9852 1.00000 304 -0.9108 1.00000 305 -0.8446 1.00000 306 -0.8414 1.00000 307 -0.8350 1.00000 308 -0.8260 1.00000 309 -0.8203 1.00000 310 -0.7996 1.00000 311 -0.7248 1.00000 312 -0.7227 1.00000 313 -0.7177 1.00000 314 -0.6541 1.00000 315 -0.6491 1.00000 316 -0.6434 1.00000 317 -0.6422 1.00000 318 -0.6370 1.00000 319 -0.6209 1.00000 320 -0.6127 1.00000 321 -0.6047 1.00000 322 -0.5997 1.00000 323 -0.5532 1.00000 324 -0.5458 1.00000 325 -0.5419 1.00000 326 -0.5410 1.00000 327 -0.5338 1.00000 328 -0.5326 1.00000 329 -0.5014 1.00000 330 -0.4963 1.00000 331 -0.4909 1.00000 332 -0.4864 1.00001 333 -0.4834 1.00001 334 -0.4801 1.00001 335 -0.4762 1.00002 336 -0.4735 1.00003 337 -0.4682 1.00006 338 -0.4643 1.00009 339 -0.4614 1.00012 340 -0.4496 1.00041 341 -0.4337 1.00176 342 -0.4302 1.00237 343 -0.3410 0.89639 344 -0.2046 -0.00432 345 -0.1987 -0.00273 346 -0.1962 -0.00223 347 -0.1922 -0.00159 348 -0.1853 -0.00086 349 -0.1739 -0.00028 350 -0.1489 -0.00002 351 -0.1456 -0.00001 352 -0.1378 -0.00000 353 0.1336 -0.00000 354 0.1394 -0.00000 355 0.1485 -0.00000 356 0.1503 -0.00000 357 0.1531 -0.00000 358 0.1575 -0.00000 359 0.3635 -0.00000 360 0.3693 -0.00000 361 0.3767 -0.00000 362 0.3790 -0.00000 363 0.3828 -0.00000 364 0.3856 -0.00000 365 0.4842 -0.00000 366 0.4989 -0.00000 367 0.5475 -0.00000 368 0.9034 -0.00000 369 0.9285 -0.00000 370 1.0078 -0.00000 371 1.3801 0.00000 372 1.3967 0.00000 373 1.4212 0.00000 374 1.4306 0.00000 375 1.4463 0.00000 376 1.5416 0.00000 377 2.4228 0.00000 378 2.4755 0.00000 379 2.5229 0.00000 380 2.5737 0.00000 381 2.6017 0.00000 382 2.6798 0.00000 383 2.9812 0.00000 384 2.9899 0.00000 385 2.9984 0.00000 386 3.3789 0.00000 387 3.4598 0.00000 388 3.4711 0.00000 389 3.5042 0.00000 390 3.6570 0.00000 391 3.7021 0.00000 392 3.7158 0.00000 393 3.7345 0.00000 394 3.7657 0.00000 395 3.8764 0.00000 396 3.9280 0.00000 397 3.9555 0.00000 398 3.9750 0.00000 399 4.3316 0.00000 400 4.3364 0.00000 401 4.3663 0.00000 402 4.5891 0.00000 403 4.6349 0.00000 404 4.6419 0.00000 405 4.7350 0.00000 406 4.8841 0.00000 407 5.1061 0.00000 408 5.2284 0.00000 409 5.2817 0.00000 410 5.3686 0.00000 411 5.4051 0.00000 412 5.5063 0.00000 413 5.6185 0.00000 414 5.6806 0.00000 415 5.6980 0.00000 416 5.7440 0.00000 417 5.7754 0.00000 418 5.7948 0.00000 419 5.8838 0.00000 420 5.9014 0.00000 421 5.9394 0.00000 422 5.9534 0.00000 423 6.2173 0.00000 424 6.2539 0.00000 425 6.3244 0.00000 426 6.3521 0.00000 427 6.3765 0.00000 428 6.3932 0.00000 429 6.4307 0.00000 430 6.4694 0.00000 431 6.4814 0.00000 432 6.4989 0.00000 433 6.5453 0.00000 434 6.5529 0.00000 435 6.6379 0.00000 436 6.6851 0.00000 437 6.7192 0.00000 438 6.8031 0.00000 439 6.8229 0.00000 440 6.8936 0.00000 441 6.9021 0.00000 442 6.9342 0.00000 443 7.4644 0.00000 444 7.5964 0.00000 445 7.6561 0.00000 446 7.7250 0.00000 447 7.9006 0.00000 448 7.9232 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 -6.728 -0.000 0.000 -0.012 0.000 -6.823 -0.000 0.000 -0.000 -6.610 -0.001 -0.001 -0.011 -0.000 -6.709 -0.001 0.000 -0.001 -6.603 0.000 0.001 0.000 -0.001 -6.702 -0.012 -0.001 0.000 -6.612 -0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 -0.000 -6.728 0.000 -0.011 0.001 -6.823 -0.000 0.000 -0.012 0.000 -6.903 -0.000 0.000 -0.000 -6.709 -0.001 -0.001 -0.011 -0.000 -6.792 -0.001 0.000 -0.001 -6.702 0.000 0.001 0.000 -0.001 -6.786 -0.012 -0.001 0.000 -6.711 -0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 -0.000 -6.823 0.000 -0.010 0.001 0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052 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 -6.728 -0.000 0.000 -0.012 0.000 -6.823 -0.000 0.000 -0.000 -6.610 -0.001 -0.001 -0.011 -0.000 -6.709 -0.001 0.000 -0.001 -6.603 0.000 0.001 0.000 -0.001 -6.702 -0.012 -0.001 0.000 -6.612 -0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 -0.000 -6.728 0.000 -0.011 0.001 -6.823 -0.000 0.000 -0.012 0.000 -6.903 -0.000 0.000 -0.000 -6.709 -0.001 -0.001 -0.011 -0.000 -6.792 -0.001 0.000 -0.001 -6.702 0.000 0.001 0.000 -0.001 -6.786 -0.012 -0.001 0.000 -6.711 -0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 -0.000 -6.823 0.000 -0.010 0.001 0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052 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 -0.002 0.003 -0.227 0.002 -2.108 0.001 -0.002 0.050 -0.001 -0.002 0.001 -0.000 -0.001 -0.050 0.000 -0.002 4.033 -0.014 -0.004 -0.223 0.001 -2.217 0.009 0.002 0.054 -0.004 0.001 -0.261 -0.000 -0.001 0.015 0.003 -0.014 4.304 0.006 -0.002 -0.002 0.009 -2.729 -0.005 0.001 0.859 -0.141 -0.000 -0.320 -0.001 -0.000 -0.227 -0.004 0.006 4.001 0.002 0.057 0.002 -0.005 -2.198 -0.002 -0.003 0.000 -0.000 -0.001 -0.263 0.000 0.002 -0.223 -0.002 0.002 3.145 -0.001 0.046 0.001 -0.001 -2.111 -0.004 0.001 -0.050 -0.000 0.000 0.003 -2.108 0.001 -0.002 0.057 -0.001 2.704 0.001 0.001 0.070 0.000 0.001 -0.000 -0.000 0.000 0.049 0.000 0.001 -2.217 0.009 0.002 0.046 0.001 2.234 -0.005 -0.000 0.073 0.002 -0.000 0.248 0.000 0.001 -0.017 -0.002 0.009 -2.729 -0.005 0.001 0.001 -0.005 2.926 0.005 -0.001 -0.749 0.099 0.000 0.375 0.001 0.000 0.050 0.002 -0.005 -2.198 -0.001 0.070 -0.000 0.005 2.223 0.001 0.003 -0.001 0.000 0.001 0.249 -0.000 -0.001 0.054 0.001 -0.002 -2.111 0.000 0.073 -0.001 0.001 2.709 0.002 0.000 0.049 0.000 -0.000 -0.003 -0.002 -0.004 0.859 -0.003 -0.004 0.001 0.002 -0.749 0.003 0.002 2.312 -0.467 0.000 0.187 -0.000 -0.000 0.001 0.001 -0.141 0.000 0.001 -0.000 -0.000 0.099 -0.001 0.000 -0.467 0.117 0.000 -0.068 -0.000 0.000 -0.000 -0.261 -0.000 -0.000 -0.050 -0.000 0.248 0.000 0.000 0.049 0.000 0.000 0.279 -0.000 0.000 -0.014 -0.001 -0.000 -0.320 -0.001 -0.000 0.000 0.000 0.375 0.001 0.000 0.187 -0.068 -0.000 0.152 0.000 0.000 -0.050 -0.001 -0.001 -0.263 0.000 0.049 0.001 0.001 0.249 -0.000 -0.000 -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) -37.77680 E6 (eV) : -19.9785 E8 (eV) : -17.7983 % E8 : 47.11 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 390574.24677390259.97366************ -227.29011 -211.37690 -20.44955 Hartree400845.97629400539.62636************ -166.06261 -173.16905 20.11290 E(xc) -2991.25975 -2991.17090 -3009.33679 -0.21882 -0.18038 -0.19834 Local ************************809936.21429 381.20429 387.11482 -7.44158 n-local 306.11870 301.87609 242.23406 0.30014 1.85841 1.20990 augment 3337.16569 3338.37070 3448.59547 0.38681 -1.14165 -0.26807 Kinetic 9877.20994 9863.23181 10140.63558 11.30117 -1.37913 8.24721 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.75457 -39.68469 -26.84217 0.02170 0.01876 -0.01485 ------------------------------------------------------------------------------------- Total -72.41906 -67.38594 3.13210 -0.35742 1.74489 1.19761 in kB -37.51720 -34.90976 1.62261 -0.18516 0.90395 0.62043 external pressure = -23.60 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 ----------------------------------------------------------------------------------------------- -.299E+00 -.547E-01 0.288E+04 0.286E+00 0.653E-01 -.287E+04 0.103E-01 -.774E-02 -.104E+01 -.380E-03 -.384E-03 0.231E-02 0.823E-01 0.270E+00 0.288E+04 -.883E-01 -.255E+00 -.288E+04 0.938E-02 -.980E-02 -.979E+00 0.250E-03 0.392E-03 0.227E-02 0.470E+00 -.483E+00 0.287E+04 -.435E+00 0.475E+00 -.287E+04 -.319E-01 0.169E-01 -.101E+01 -.275E-03 -.108E-02 0.237E-02 0.123E+01 0.830E-01 0.287E+04 -.122E+01 -.469E-01 -.287E+04 -.109E-01 -.368E-01 -.999E+00 -.303E-03 0.101E-03 0.210E-02 0.438E+00 0.221E-01 0.287E+04 -.447E+00 -.446E-01 -.287E+04 0.858E-02 0.272E-01 -.103E+01 -.355E-03 -.452E-03 0.242E-02 0.467E+00 0.149E+01 0.287E+04 -.456E+00 -.144E+01 -.287E+04 -.216E-02 -.523E-01 -.105E+01 -.945E-03 0.374E-03 0.267E-02 0.307E+00 0.543E+00 0.288E+04 -.268E+00 -.552E+00 -.287E+04 -.397E-01 0.168E-01 -.103E+01 -.912E-03 -.801E-03 0.295E-02 0.502E+00 0.370E+00 0.288E+04 -.528E+00 -.367E+00 -.288E+04 0.298E-01 0.867E-03 -.102E+01 0.274E-03 0.321E-03 0.239E-02 -.194E+00 -.394E+00 0.287E+04 0.215E+00 0.422E+00 -.287E+04 -.159E-01 -.267E-01 -.101E+01 -.225E-03 0.821E-03 0.267E-02 -.286E+00 -.108E+01 0.288E+04 0.257E+00 0.108E+01 -.287E+04 0.247E-01 0.117E-01 -.103E+01 0.326E-03 -.503E-04 0.243E-02 -.113E+01 -.127E+00 0.287E+04 0.111E+01 0.130E+00 -.287E+04 0.129E-01 0.143E-02 -.998E+00 0.277E-03 0.111E-02 0.284E-02 0.962E-01 -.116E+01 0.288E+04 -.920E-01 0.117E+01 -.288E+04 0.180E-02 -.103E-01 -.975E+00 0.327E-03 -.727E-03 0.247E-02 -.467E+00 0.711E+00 0.288E+04 0.490E+00 -.708E+00 -.287E+04 -.264E-01 0.539E-03 -.106E+01 -.199E-03 0.775E-03 0.349E-02 -.389E+00 0.297E+00 0.287E+04 0.404E+00 -.285E+00 -.287E+04 -.120E-01 -.737E-02 -.103E+01 0.341E-03 -.726E-03 0.332E-02 -.572E+00 0.376E+00 0.287E+04 0.572E+00 -.372E+00 -.287E+04 -.138E-02 -.481E-02 -.988E+00 0.870E-03 0.727E-03 0.321E-02 -.179E+00 -.229E+00 0.288E+04 0.155E+00 0.228E+00 -.288E+04 0.272E-01 0.180E-02 -.102E+01 0.924E-03 -.404E-03 0.283E-02 0.891E+00 -.208E+01 0.107E+04 -.895E+00 0.209E+01 -.107E+04 -.190E-02 -.962E-02 -.422E+00 0.266E-03 0.661E-03 0.994E-02 -.664E+00 0.554E+00 0.107E+04 0.666E+00 -.541E+00 -.107E+04 -.199E-01 -.169E-01 -.434E+00 -.876E-03 -.846E-03 0.962E-02 -.235E+01 -.175E+01 0.107E+04 0.232E+01 0.179E+01 -.107E+04 0.306E-01 -.500E-01 -.427E+00 0.134E-03 -.506E-03 0.946E-02 0.492E+01 0.769E+00 0.107E+04 -.489E+01 -.744E+00 -.107E+04 -.475E-01 -.266E-01 -.418E+00 0.597E-03 -.406E-03 0.970E-02 -.636E+00 0.153E+01 0.107E+04 0.612E+00 -.152E+01 -.107E+04 0.265E-01 -.125E-01 -.408E+00 0.118E-02 0.146E-02 0.988E-02 0.236E+01 0.443E+01 0.107E+04 -.235E+01 -.444E+01 -.107E+04 -.110E-01 -.106E-01 -.408E+00 0.153E-02 0.342E-03 0.966E-02 0.120E+01 -.668E+00 0.107E+04 -.119E+01 0.695E+00 -.107E+04 -.327E-02 -.379E-01 -.367E+00 0.449E-03 0.655E-03 0.928E-02 0.298E+01 0.295E+01 0.107E+04 -.290E+01 -.296E+01 -.107E+04 -.101E+00 -.253E-01 -.476E+00 -.542E-03 0.215E-03 0.941E-02 -.445E+01 0.934E+00 0.107E+04 0.441E+01 -.868E+00 -.107E+04 0.647E-01 -.729E-01 -.472E+00 -.498E-03 -.184E-02 0.949E-02 -.111E+01 -.636E+01 0.107E+04 0.112E+01 0.639E+01 -.107E+04 -.218E-02 -.126E-01 -.384E+00 -.258E-03 -.105E-02 0.922E-02 0.263E+00 0.111E+01 0.107E+04 -.262E+00 -.112E+01 -.107E+04 0.139E-01 -.276E-02 -.442E+00 0.781E-03 -.139E-02 0.957E-02 0.237E+01 -.678E+01 0.107E+04 -.235E+01 0.677E+01 -.107E+04 -.195E-01 0.282E-01 -.397E+00 -.140E-03 0.102E-03 0.969E-02 -.281E+01 0.374E+01 0.107E+04 0.282E+01 -.373E+01 -.107E+04 -.935E-02 -.216E-01 -.409E+00 -.151E-02 0.192E-04 0.962E-02 -.781E+00 -.329E-02 0.107E+04 0.779E+00 -.113E-01 -.107E+04 0.476E-03 0.188E-01 -.449E+00 -.392E-03 0.162E-02 0.100E-01 -.238E+01 0.540E+01 0.107E+04 0.230E+01 -.538E+01 -.107E+04 0.980E-01 -.338E-01 -.455E+00 0.533E-03 0.115E-03 0.992E-02 0.314E+00 -.282E+01 0.106E+04 -.292E+00 0.269E+01 -.106E+04 -.180E-01 0.125E+00 -.513E+00 -.123E-02 0.848E-03 0.941E-02 0.815E+01 0.194E+02 -.745E+03 -.806E+01 -.194E+02 0.745E+03 -.637E-01 -.782E-01 0.244E+00 0.108E-02 -.505E-03 0.102E-01 0.164E+02 -.546E+01 -.739E+03 -.164E+02 0.546E+01 0.739E+03 -.130E-01 -.782E-02 0.300E+00 0.285E-03 -.475E-03 0.111E-01 0.125E+02 0.118E+02 -.761E+03 -.126E+02 -.118E+02 0.761E+03 -.336E-01 -.608E-01 0.334E+00 0.628E-03 0.214E-03 0.109E-01 0.348E+01 -.313E+01 -.760E+03 -.352E+01 0.308E+01 0.760E+03 0.149E-01 0.365E-01 0.404E+00 0.572E-04 0.273E-05 0.113E-01 0.247E+01 0.146E+02 -.767E+03 -.242E+01 -.145E+02 0.766E+03 -.460E-01 -.319E-01 0.403E+00 0.563E-03 0.991E-03 0.103E-01 -.437E+01 -.664E+01 -.771E+03 0.435E+01 0.662E+01 0.771E+03 0.323E-01 0.120E-01 0.415E+00 0.898E-03 0.628E-03 0.111E-01 0.315E+01 0.641E+01 -.771E+03 -.316E+01 -.644E+01 0.770E+03 0.431E-02 0.331E-01 0.426E+00 0.143E-02 0.896E-03 0.107E-01 0.708E+01 -.803E+01 -.765E+03 -.706E+01 0.808E+01 0.765E+03 -.290E-01 -.368E-01 0.387E+00 -.251E-03 0.960E-03 0.111E-01 -.163E+02 -.755E+01 -.751E+03 0.163E+02 0.750E+01 0.751E+03 0.163E-01 0.750E-01 0.415E+00 -.235E-03 -.116E-02 0.108E-01 -.972E+01 0.157E+02 -.742E+03 0.979E+01 -.157E+02 0.742E+03 -.495E-01 -.399E-01 0.523E+00 -.587E-03 -.836E-03 0.100E-01 -.412E+01 -.761E+01 -.734E+03 0.408E+01 0.763E+01 0.734E+03 0.526E-01 -.442E-01 0.183E+00 -.108E-03 -.164E-02 0.106E-01 -.102E+02 0.747E+01 -.767E+03 0.101E+02 -.747E+01 0.766E+03 0.607E-01 -.200E-01 0.374E+00 -.112E-02 -.156E-03 0.107E-01 -.679E+01 -.176E+02 -.757E+03 0.680E+01 0.176E+02 0.757E+03 -.851E-02 0.433E-02 0.399E+00 0.265E-03 -.287E-03 0.110E-01 -.123E+01 -.128E+01 -.771E+03 0.118E+01 0.130E+01 0.770E+03 0.397E-01 -.454E-01 0.463E+00 -.588E-03 0.634E-03 0.109E-01 0.441E+01 -.244E+02 -.773E+03 -.439E+01 0.241E+02 0.773E+03 -.253E-01 0.288E+00 0.108E-01 -.907E-03 -.430E-04 0.111E-01 -.452E+01 0.669E+01 -.767E+03 0.454E+01 -.664E+01 0.767E+03 0.368E-02 -.659E-01 0.450E+00 -.141E-02 0.769E-03 0.105E-01 0.130E+02 0.628E+02 -.245E+04 -.125E+02 -.632E+02 0.245E+04 -.460E+00 0.393E+00 0.671E+00 -.670E-04 -.627E-03 0.376E-02 0.287E+02 0.633E+02 -.260E+04 -.287E+02 -.634E+02 0.260E+04 -.740E-01 0.389E-01 0.105E+01 0.800E-03 0.297E-03 0.378E-02 0.743E+02 0.592E+02 -.251E+04 -.749E+02 -.604E+02 0.250E+04 0.518E+00 0.114E+01 0.215E+01 0.450E-03 0.115E-03 0.444E-02 -.104E+02 0.747E+02 -.258E+04 0.104E+02 -.747E+02 0.258E+04 -.380E-02 -.102E+00 0.727E+00 -.366E-03 0.536E-04 0.342E-02 0.236E+02 -.914E+02 -.244E+04 -.231E+02 0.924E+02 0.244E+04 -.591E+00 -.105E+01 0.255E+01 -.424E-03 -.523E-03 0.455E-02 0.140E+02 -.268E+02 -.261E+04 -.141E+02 0.270E+02 0.261E+04 0.917E-01 -.192E+00 0.981E+00 -.731E-03 0.176E-03 0.427E-02 0.558E+02 -.269E+02 -.257E+04 -.564E+02 0.271E+02 0.257E+04 0.513E+00 -.240E+00 0.134E+01 0.465E-04 0.157E-03 0.462E-02 0.800E+01 0.653E+01 -.263E+04 -.804E+01 -.646E+01 0.263E+04 0.253E-01 -.642E-01 0.103E+01 0.405E-03 0.418E-03 0.404E-02 0.131E+02 0.172E+02 -.263E+04 -.131E+02 -.173E+02 0.263E+04 -.112E-01 0.559E-01 0.104E+01 0.338E-03 0.500E-03 0.451E-02 -.587E+01 0.143E+02 -.261E+04 0.571E+01 -.143E+02 0.261E+04 0.131E+00 0.161E-02 0.103E+01 -.219E-04 0.266E-03 0.446E-02 -.313E+02 0.213E+02 -.261E+04 0.313E+02 -.213E+02 0.261E+04 0.330E-01 -.242E-01 0.992E+00 -.771E-03 0.265E-03 0.423E-02 -.844E+02 0.263E+02 -.253E+04 0.844E+02 -.264E+02 0.253E+04 0.851E-01 0.113E+00 0.343E+00 -.328E-03 -.419E-03 0.381E-02 -.181E+02 -.327E+02 -.262E+04 0.181E+02 0.326E+02 0.262E+04 0.275E-01 0.599E-01 0.107E+01 0.765E-03 0.191E-03 0.463E-02 -.469E+02 -.843E+02 -.248E+04 0.472E+02 0.840E+02 0.248E+04 -.245E+00 0.299E+00 0.277E+00 -.901E-05 -.696E-03 0.449E-02 -.360E+01 -.619E+02 -.260E+04 0.379E+01 0.621E+02 0.260E+04 -.183E+00 -.188E+00 0.108E+01 -.432E-03 -.196E-04 0.483E-02 -.450E+02 -.313E+02 -.260E+04 0.450E+02 0.313E+02 0.260E+04 0.176E-01 0.302E-01 0.104E+01 0.403E-03 -.992E-04 0.452E-02 -.194E+02 0.314E+02 -.206E+03 0.195E+02 -.321E+02 0.189E+03 -.199E+00 0.407E+00 0.110E+02 -.234E-04 0.120E-05 -.259E-03 -.219E+02 0.399E+01 -.236E+03 0.224E+02 -.540E+01 0.232E+03 -.746E+00 0.160E+01 0.566E+01 -.184E-04 -.272E-04 -.177E-03 -.185E+02 0.430E+02 -.317E+03 0.225E+02 -.468E+02 0.321E+03 -.465E+01 0.424E+01 -.314E+01 -.182E-04 0.170E-04 -.246E-03 0.116E+02 -.909E+02 -.343E+03 -.109E+02 0.990E+02 0.347E+03 -.839E+00 -.767E+01 -.370E+01 0.635E-05 -.774E-04 -.275E-03 -.105E+03 -.249E+03 -.171E+04 0.109E+03 0.286E+03 0.171E+04 -.322E+01 -.375E+02 -.611E+01 -.126E-03 -.138E-03 -.136E-02 0.162E+03 -.154E+02 -.184E+04 -.192E+03 -.179E+01 0.181E+04 0.301E+02 0.168E+02 0.240E+02 0.120E-03 -.113E-05 -.129E-02 -.169E+03 0.239E+03 -.172E+04 0.186E+03 -.267E+03 0.175E+04 -.180E+02 0.278E+02 -.298E+02 -.154E-03 0.743E-04 -.161E-02 0.244E+03 0.769E+02 -.170E+04 -.281E+03 -.839E+02 0.171E+04 0.402E+02 0.733E+01 -.834E+01 -.130E-04 0.453E-04 -.173E-02 -.107E+03 -.391E+02 -.181E+04 0.110E+03 0.444E+02 0.183E+04 -.557E+01 -.586E+01 -.188E+02 -.130E-03 -.126E-04 -.168E-02 ----------------------------------------------------------------------------------------------- -.370E+02 -.721E+01 0.288E+02 -.142E-13 -.426E-12 -.305E-10 0.370E+02 0.721E+01 -.292E+02 -.296E-03 -.759E-04 0.429E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99216 6.36088 0.03356 -0.003294 0.002483 0.015212 9.60765 8.76170 0.03089 0.003676 0.005728 0.004521 8.22243 6.36084 0.03716 0.002890 0.007951 0.021441 6.83558 8.76178 0.03670 -0.002935 -0.000555 0.032684 12.37828 3.95949 0.03566 -0.001074 0.004295 0.016792 10.99350 1.55981 0.03391 0.007850 -0.002077 0.031577 9.60806 3.96048 0.03360 -0.001571 0.007721 0.023535 2.67664 1.56050 0.03022 0.004047 0.004257 -0.003486 15.15107 8.76168 0.03947 0.004462 0.001316 0.040598 13.76373 6.36119 0.03534 -0.003394 0.007331 0.008738 12.37766 8.76149 0.03536 -0.000698 0.005765 0.014671 5.44992 6.36035 0.03532 0.006213 0.003044 0.023535 8.22162 1.55964 0.03378 -0.003608 0.004226 0.024022 6.83628 3.96016 0.03887 0.003564 0.003878 0.028145 5.44962 1.55947 0.03629 -0.000881 -0.000240 0.014076 4.06352 3.95949 0.03619 0.003457 0.001139 0.011352 12.37837 7.15847 2.33192 -0.004901 0.002094 -0.052724 10.99242 4.75798 2.33319 -0.018765 -0.004100 -0.027878 9.60580 7.16115 2.33398 -0.002717 -0.002663 -0.049154 13.76723 4.75869 2.33196 -0.024489 -0.002991 -0.088244 10.99206 9.55917 2.33400 0.003258 -0.004776 -0.044416 4.06454 2.35904 2.33334 -0.005158 -0.020274 -0.073227 8.22252 9.56075 2.32704 0.002142 -0.009914 -0.039625 12.38244 2.35835 2.33513 -0.021152 -0.026247 -0.053428 8.21750 4.76120 2.33812 0.022235 -0.008699 -0.037188 6.83215 7.15630 2.33923 0.011023 0.008100 -0.031908 5.44828 4.75918 2.33939 0.015157 -0.009994 -0.088001 15.15312 7.15439 2.33822 0.001082 0.019376 -0.048020 9.60798 2.35796 2.33141 0.007503 -0.013445 -0.033307 13.76415 9.55818 2.33415 -0.001777 0.005638 -0.033126 6.83184 2.35984 2.33634 0.025328 -0.015285 -0.045076 16.53704 9.55011 2.34243 0.002500 -0.008241 -0.005493 5.45393 3.15335 4.59294 0.021627 -0.028188 -0.063965 4.05943 5.55060 4.58131 -0.008690 -0.011393 -0.046954 2.67524 3.15140 4.58568 -0.064726 -0.031934 -0.087030 12.37383 5.54920 4.58153 -0.024043 -0.010712 -0.034238 6.83938 0.75579 4.58862 -0.000884 -0.005781 -0.004727 10.99132 7.95133 4.58660 0.004754 -0.002882 -0.007240 4.06254 0.75144 4.58469 -0.001852 -0.000670 -0.005935 13.76406 7.95762 4.58474 -0.003190 0.013717 -0.009996 9.60477 5.54674 4.59343 -0.008127 0.015767 -0.005606 8.22718 3.15232 4.59070 0.020259 -0.010785 -0.006505 6.83519 5.55288 4.59843 0.014232 -0.022093 -0.034079 10.98827 3.15303 4.59326 -0.007623 -0.019849 -0.011615 8.22130 7.95472 4.58646 0.001760 -0.017952 0.008344 1.28782 0.75245 4.58404 -0.008271 -0.026179 0.006998 5.45080 7.93703 4.61604 -0.004771 -0.001638 0.020577 9.60653 0.75413 4.58868 0.019088 -0.022232 0.003642 6.85143 3.92406 6.88507 -0.013930 -0.035194 -0.014990 5.45043 1.53702 6.88005 0.005425 -0.025217 0.051460 4.04106 3.91197 6.84335 -0.047961 -0.045867 -0.086993 8.22061 1.54515 6.90093 0.005379 -0.032908 -0.015058 5.44198 6.33143 6.88381 0.000163 -0.047512 0.022927 15.14172 8.75600 6.88362 -0.011608 -0.006807 0.070604 13.73716 6.35374 6.85157 -0.018613 -0.008163 -0.018137 12.37329 8.75006 6.87989 -0.011927 0.009388 0.040764 2.67293 1.53649 6.87959 -0.027944 -0.038716 0.036723 12.36688 3.94243 6.88186 -0.024069 -0.003441 0.045941 10.98945 1.54468 6.88192 -0.012618 -0.006586 0.059685 9.60500 3.93816 6.91675 0.029842 0.012749 -0.006450 9.60496 8.74127 6.87998 -0.002483 -0.003412 0.032998 8.22923 6.34187 6.89286 0.008944 0.013227 -0.073145 6.84198 8.75073 6.88214 0.002356 0.002954 0.060671 10.98736 6.34229 6.88220 -0.019300 0.003877 0.044608 8.55681 3.27909 9.54058 -0.077131 -0.255395 -5.862684 8.14344 5.39128 8.91715 -0.197679 0.178590 0.678618 5.52845 4.83145 9.49513 -0.606014 0.413186 0.102970 4.94553 6.27978 9.46540 -0.105102 0.457796 0.503132 8.02722 5.70139 9.90519 0.140524 -0.193456 -0.503197 4.83526 5.41939 9.03799 0.673385 -0.425802 0.170607 8.55853 3.28692 10.43576 -0.332829 0.406428 5.696040 6.21685 4.33378 11.13194 3.542398 0.379835 -0.961076 7.76467 4.59413 11.05370 -2.878724 -0.531591 0.645712 ----------------------------------------------------------------------------------- total drift: -0.000226 0.000169 -0.001752 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6163894111 eV energy without entropy= -454.6156281605 energy(sigma->0) = -454.61613566 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.214 7.202 7.790 5 0.375 0.214 7.203 7.791 6 0.375 0.212 7.203 7.791 7 0.375 0.213 7.203 7.791 8 0.374 0.213 7.203 7.790 9 0.375 0.214 7.202 7.790 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.202 7.791 13 0.375 0.213 7.202 7.790 14 0.375 0.214 7.202 7.790 15 0.375 0.214 7.202 7.790 16 0.375 0.213 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.196 7.834 19 0.365 0.273 7.198 7.835 20 0.366 0.274 7.199 7.838 21 0.366 0.273 7.197 7.836 22 0.365 0.273 7.198 7.837 23 0.365 0.273 7.199 7.837 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.198 7.836 26 0.365 0.273 7.197 7.835 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.272 7.195 7.833 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.197 7.835 32 0.365 0.272 7.197 7.835 33 0.366 0.275 7.198 7.839 34 0.367 0.276 7.201 7.844 35 0.367 0.276 7.196 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.365 0.273 7.198 7.836 40 0.366 0.275 7.197 7.838 41 0.365 0.272 7.199 7.837 42 0.366 0.273 7.199 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.200 7.838 45 0.365 0.273 7.202 7.839 46 0.366 0.273 7.198 7.837 47 0.367 0.276 7.189 7.831 48 0.366 0.273 7.199 7.838 49 0.376 0.217 7.219 7.812 50 0.376 0.216 7.203 7.794 51 0.369 0.213 7.219 7.800 52 0.377 0.217 7.201 7.795 53 0.358 0.226 7.194 7.778 54 0.375 0.214 7.208 7.796 55 0.375 0.213 7.213 7.801 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.204 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.219 7.206 7.802 61 0.376 0.216 7.202 7.793 62 0.379 0.221 7.215 7.816 63 0.374 0.213 7.206 7.794 64 0.376 0.216 7.201 7.794 65 1.274 0.790 0.433 2.498 66 1.081 0.608 0.297 1.987 67 1.104 0.627 0.321 2.053 68 1.184 0.644 0.361 2.190 69 0.151 0.632 0.000 0.783 70 0.148 0.638 0.000 0.786 71 0.149 0.642 0.000 0.792 72 0.155 0.614 0.000 0.769 73 0.527 0.655 0.085 1.267 -------------------------------------------------- tot 29.46 21.48 462.35 513.30 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): 5689.703 User time (sec): 4694.752 System time (sec): 994.950 Elapsed time (sec): 5694.268 Maximum memory used (kb): 221084. Average memory used (kb): N/A Minor page faults: 281455 Major page faults: 10 Voluntary context switches: 3214