vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 01:41:51 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 15 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 16 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 36 2.77 21 2.77 30 2.77 40 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 24 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 22 2.77 38 2.77 37 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.245 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 24 2.77 32 2.77 18 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 51 2.78 27 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 36 2.77 47 2.77 35 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 34 2.77 20 2.77 55 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 45 2.77 41 2.77 17 2.77 21 2.77 40 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 2.77 38 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 19 2.77 38 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 47 2.77 38 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 53 2.77 45 2.77 34 2.77 40 2.77 48 2.77 32 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.829 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 37 2.77 47 2.77 30 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.235- 66 2.75 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 43 2.80 51 2.80 62 2.81 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 57 2.75 58 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.31 61 2.75 64 2.75 41 2.77 63 2.77 45 2.77 43 2.79 60 2.79 53 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81 36 2.81 65 0.570 0.368 0.325- 71 1.36 66 1.89 66 0.452 0.554 0.305- 69 0.77 65 1.89 62 2.31 49 2.75 67 0.244 0.506 0.330- 70 0.93 68 1.54 68 0.104 0.644 0.329- 70 0.93 67 1.54 69 0.436 0.546 0.331- 66 0.77 70 0.154 0.554 0.318- 68 0.93 67 0.93 71 0.594 0.364 0.371- 65 1.36 72 0.342 0.477 0.391- 73 1.23 73 0.463 0.454 0.391- 72 1.23 ----------------------------------------------------------------------------- | | | 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 !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660685150 0.663051960 0.000721500 0.410916170 0.913074100 0.000550550 0.410908200 0.663152330 0.000818480 0.160749390 0.913085800 0.001026000 0.910623270 0.412928250 0.000755970 0.911053620 0.162708000 0.001077900 0.660963380 0.412946980 0.000881390 0.160962970 0.162923660 0.000687020 0.910764780 0.913044330 0.001160370 0.910460530 0.663223000 0.000621410 0.660664810 0.913000470 0.000788740 0.160734250 0.663144910 0.000678490 0.660965230 0.162722650 0.000951640 0.411127650 0.412810720 0.000782880 0.410984400 0.162788470 0.000888100 0.160865000 0.412844610 0.000604190 0.744286480 0.745839090 0.079791630 0.744667610 0.495443480 0.079857610 0.494433340 0.746114290 0.079718110 0.994254160 0.495692560 0.079372360 0.494536180 0.995729880 0.079970960 0.244677870 0.245812570 0.079802160 0.244589330 0.996184770 0.079702100 0.994910310 0.245304280 0.079899310 0.494621240 0.495665910 0.079698580 0.244245500 0.745745740 0.079758200 0.244540880 0.495457420 0.079410910 0.994485620 0.745601870 0.079825850 0.744943890 0.245189550 0.079966620 0.744322710 0.995660790 0.080127140 0.494604060 0.245618720 0.079954930 0.994870940 0.995001430 0.080451010 0.328569140 0.328081970 0.157482260 0.077729370 0.578062770 0.156758920 0.077549380 0.328022630 0.157285090 0.827839150 0.577960310 0.157305490 0.578115530 0.078590380 0.157938530 0.577935300 0.828546370 0.157757090 0.327782250 0.078891120 0.157750490 0.827661640 0.829192880 0.157600460 0.578658800 0.578201230 0.157297570 0.579404480 0.327909890 0.157387730 0.327991170 0.578518030 0.156909810 0.828875070 0.327303580 0.157732890 0.327170240 0.830131880 0.157169730 0.077854290 0.078394140 0.157961610 0.078440200 0.827717960 0.158278100 0.828506530 0.078073070 0.158118590 0.412720280 0.409557800 0.235469940 0.411666430 0.160264630 0.237011990 0.160027130 0.409598970 0.235263990 0.662002720 0.160605870 0.237112900 0.161494640 0.660700850 0.236053630 0.910897350 0.911443670 0.237328180 0.909409800 0.661914330 0.235445370 0.661130010 0.911532470 0.237088230 0.161115300 0.160641600 0.236997850 0.910776720 0.411065270 0.236774710 0.911441130 0.160974780 0.237386180 0.662805880 0.411038960 0.236657280 0.411310020 0.911873200 0.236933110 0.412038140 0.663360840 0.235005230 0.161465790 0.911861310 0.237177090 0.661329330 0.661647340 0.236906010 0.569769990 0.368150010 0.324522110 0.452169260 0.553674910 0.305394340 0.243696530 0.505686100 0.329769150 0.104063820 0.644452390 0.329250300 0.435605460 0.546432400 0.330525010 0.153734870 0.554397360 0.317823220 0.594347140 0.363663130 0.370541900 0.342055730 0.476693520 0.390906440 0.462589180 0.453976890 0.391400730 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66068515 0.66305196 0.00072150 0.41091617 0.91307410 0.00055055 0.41090820 0.66315233 0.00081848 0.16074939 0.91308580 0.00102600 0.91062327 0.41292825 0.00075597 0.91105362 0.16270800 0.00107790 0.66096338 0.41294698 0.00088139 0.16096297 0.16292366 0.00068702 0.91076478 0.91304433 0.00116037 0.91046053 0.66322300 0.00062141 0.66066481 0.91300047 0.00078874 0.16073425 0.66314491 0.00067849 0.66096523 0.16272265 0.00095164 0.41112765 0.41281072 0.00078288 0.41098440 0.16278847 0.00088810 0.16086500 0.41284461 0.00060419 0.74428648 0.74583909 0.07979163 0.74466761 0.49544348 0.07985761 0.49443334 0.74611429 0.07971811 0.99425416 0.49569256 0.07937236 0.49453618 0.99572988 0.07997096 0.24467787 0.24581257 0.07980216 0.24458933 0.99618477 0.07970210 0.99491031 0.24530428 0.07989931 0.49462124 0.49566591 0.07969858 0.24424550 0.74574574 0.07975820 0.24454088 0.49545742 0.07941091 0.99448562 0.74560187 0.07982585 0.74494389 0.24518955 0.07996662 0.74432271 0.99566079 0.08012714 0.49460406 0.24561872 0.07995493 0.99487094 0.99500143 0.08045101 0.32856914 0.32808197 0.15748226 0.07772937 0.57806277 0.15675892 0.07754938 0.32802263 0.15728509 0.82783915 0.57796031 0.15730549 0.57811553 0.07859038 0.15793853 0.57793530 0.82854637 0.15775709 0.32778225 0.07889112 0.15775049 0.82766164 0.82919288 0.15760046 0.57865880 0.57820123 0.15729757 0.57940448 0.32790989 0.15738773 0.32799117 0.57851803 0.15690981 0.82887507 0.32730358 0.15773289 0.32717024 0.83013188 0.15716973 0.07785429 0.07839414 0.15796161 0.07844020 0.82771796 0.15827810 0.82850653 0.07807307 0.15811859 0.41272028 0.40955780 0.23546994 0.41166643 0.16026463 0.23701199 0.16002713 0.40959897 0.23526399 0.66200272 0.16060587 0.23711290 0.16149464 0.66070085 0.23605363 0.91089735 0.91144367 0.23732818 0.90940980 0.66191433 0.23544537 0.66113001 0.91153247 0.23708823 0.16111530 0.16064160 0.23699785 0.91077672 0.41106527 0.23677471 0.91144113 0.16097478 0.23738618 0.66280588 0.41103896 0.23665728 0.41131002 0.91187320 0.23693311 0.41203814 0.66336084 0.23500523 0.16146579 0.91186131 0.23717709 0.66132933 0.66164734 0.23690601 0.56976999 0.36815001 0.32452211 0.45216926 0.55367491 0.30539434 0.24369653 0.50568610 0.32976915 0.10406382 0.64445239 0.32925030 0.43560546 0.54643240 0.33052501 0.15373487 0.55439736 0.31782322 0.59434714 0.36366313 0.37054190 0.34205573 0.47669352 0.39090644 0.46258918 0.45397689 0.39140073 position of ions in cartesian coordinates (Angst): 11.00054425 6.36631748 0.02096132 9.61736583 8.76691413 0.01599481 8.23184885 6.36728118 0.02377882 6.84385688 8.76702647 0.02980777 12.38503487 3.96474559 0.02196275 11.00272290 1.56224677 0.03131560 9.61718474 3.96492543 0.02560651 2.68773919 1.56431744 0.01995959 15.15897181 8.76662830 0.03371155 13.77072679 6.36795972 0.01805346 12.38589559 8.76620717 0.02291480 5.45815443 6.36720994 0.01971177 8.23009941 1.56238743 0.02764744 6.84652590 3.96361712 0.02274455 5.45895209 1.56301941 0.02580145 4.07207707 3.96394252 0.01755318 12.38634999 7.16120111 2.31813932 11.00252022 4.75701857 2.32005620 9.61777904 7.16384345 2.31600339 13.77104183 4.75941012 2.30595852 11.00265053 9.56053661 2.32334929 4.07536828 2.36017832 2.31844525 8.23403673 9.56490425 2.31553826 12.39030182 2.35529795 2.32126769 8.23151442 4.75915424 2.31543600 6.84192871 7.16030481 2.31716810 5.45774300 4.75715241 2.30707849 15.15896754 7.15892344 2.31913350 9.61831339 2.35419637 2.32322320 13.77162554 9.55987324 2.32788670 6.84520008 2.35831706 2.32288358 16.54577331 9.55354237 2.33729590 5.46151854 3.15009095 4.57523953 4.06623920 5.55029068 4.55422476 2.67815889 3.14952120 4.56951126 12.38206252 5.54930691 4.57010393 6.84517021 0.75458839 4.58849527 11.00051487 7.95531806 4.58322400 4.07141758 0.75747595 4.58303226 13.77278945 7.96152555 4.57867352 9.62076070 5.55162011 4.56987384 8.24155068 3.14843872 4.57249320 6.84339019 5.55466188 4.55860848 11.00404484 3.14261721 4.58252093 8.22909719 7.97054140 4.56615978 1.29773657 0.75270418 4.58916580 5.45807094 7.94736406 4.59836060 9.61836223 0.74962142 4.59372645 6.84615084 3.93238409 6.84096975 5.45252291 1.53878667 6.88577003 4.04479565 3.93277939 6.83498641 8.22986770 1.54206309 6.88870170 5.45303627 6.34374321 6.85792736 15.15156842 8.75125950 6.89495611 13.75182291 6.35539448 6.84025594 12.38291543 8.75211212 6.88798498 2.67677758 1.54240616 6.88535922 12.37640882 3.94685812 6.87887647 10.99741117 1.54560520 6.89664115 9.62703534 3.94660550 6.87546484 9.61507527 8.75538365 6.88347837 8.24553225 6.36928320 6.82746881 6.84501164 8.75526949 6.89056658 10.99989977 6.35283097 6.88269105 8.35780312 3.53480569 9.42815010 8.08242355 5.31612976 8.87244224 5.50508394 4.85536346 9.58058927 4.72623407 6.18773303 9.56551543 7.85863389 5.24659054 9.60254883 4.77771650 5.32306639 9.23353119 8.60541471 3.49172475 10.76513601 6.43486356 4.57699015 11.35677502 7.64527725 4.35887560 11.37113534 -------------------------------------------------------------------------------------------------------- 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 4612 (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 : 9032 total energy-change (2. order) : 0.4246527E+04 (-0.2541354E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.072931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852102 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -404243.49775679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26646064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00356803 eigenvalues EBANDS = 2448.94752040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4246.52706298 eV energy without entropy = 4246.53063101 energy(sigma->0) = 4246.52825232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4344530E+04 (-0.3944632E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.072931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852102 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -404243.49775679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26646064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00137944 eigenvalues EBANDS = -1895.58493738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.00320621 eV energy without entropy = -98.00182677 energy(sigma->0) = -98.00274639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3235544E+03 (-0.3026900E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.072931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852102 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -404243.49775679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26646064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01041827 eigenvalues EBANDS = -2219.15108804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.55755916 eV energy without entropy = -421.56797743 energy(sigma->0) = -421.56103192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8378766E+01 (-0.8272469E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.072931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852102 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -404243.49775679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26646064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01309250 eigenvalues EBANDS = -2227.53252842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.93632530 eV energy without entropy = -429.94941781 energy(sigma->0) = -429.94068947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2931664E+00 (-0.2924302E+00) number of electron 674.0000010 magnetization 69.8660931 augmentation part 188.5096031 magnetization 53.7437679 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14371.072931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10730E+02 rms(broyden)= 0.10729E+02 rms(prec ) = 0.10802E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852102 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -404243.49775679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26646064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01269845 eigenvalues EBANDS = -2227.82530078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.22949172 eV energy without entropy = -430.24219017 energy(sigma->0) = -430.23372454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.5059974E+02 (-0.1092252E+02) number of electron 674.0000010 magnetization 67.2694276 augmentation part 200.1051200 magnetization 49.4582077 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.712601 electrons x Angstroem Tr[quadrupol] -14359.286433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014856 eV added-field ion interaction 6.024447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77364E+01 rms(broyden)= 0.77353E+01 rms(prec ) = 0.83278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8836 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.66190565 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403446.18870887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.62996805 PAW double counting = 52661.30652261 -50953.49583946 entropy T*S EENTRO = 0.00879909 eigenvalues EBANDS = -2896.85635666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.62974753 eV energy without entropy = -379.63854663 energy(sigma->0) = -379.63268056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11806 total energy-change (2. order) :-0.4927369E+03 (-0.5650330E+02) number of electron 674.0000009 magnetization 65.8512904 augmentation part 180.6793453 magnetization 46.2033483 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -7.385126 electrons x Angstroem Tr[quadrupol] -14380.736632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.595562 eV added-field ion interaction -128.538114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15343E+02 rms(broyden)= 0.15342E+02 rms(prec ) = 0.20845E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6059 1.0571 0.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1223.51863799 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -404356.59852986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.64000680 PAW double counting = 56997.48100841 -55320.81062907 entropy T*S EENTRO = 0.01330380 eigenvalues EBANDS = -2299.91441335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -872.36665323 eV energy without entropy = -872.37995703 energy(sigma->0) = -872.37108783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10029 total energy-change (2. order) : 0.3674030E+03 (-0.1275664E+02) number of electron 674.0000010 magnetization 62.8517253 augmentation part 194.7556906 magnetization 50.4034224 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.719726 electrons x Angstroem Tr[quadrupol] -14377.674979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.086520 eV added-field ion interaction 55.586791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93660E+01 rms(broyden)= 0.93656E+01 rms(prec ) = 0.10604E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6422 1.4371 0.3319 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.15258568 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -404116.63134564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.25024946 PAW double counting = 59148.29796033 -57495.57657044 entropy T*S EENTRO = 0.00254562 eigenvalues EBANDS = -2333.76307211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -504.96368505 eV energy without entropy = -504.96623067 energy(sigma->0) = -504.96453359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.9353329E+02 (-0.8397767E+01) number of electron 674.0000010 magnetization 60.1504142 augmentation part 200.6240861 magnetization 49.2215930 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.486374 electrons x Angstroem Tr[quadrupol] -14352.204970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006921 eV added-field ion interaction -17.172257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57032E+01 rms(broyden)= 0.57030E+01 rms(prec ) = 0.75805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 1.7659 0.6181 0.3779 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.47313690 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403353.60583166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.70593600 PAW double counting = 62649.34343803 -61030.14465575 entropy T*S EENTRO = -0.03124497 eigenvalues EBANDS = -2902.47513795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43039734 eV energy without entropy = -411.39915238 energy(sigma->0) = -411.41998235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) : 0.3478624E+02 (-0.3866191E+01) number of electron 674.0000010 magnetization 58.3788436 augmentation part 200.3977623 magnetization 43.2875396 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.852858 electrons x Angstroem Tr[quadrupol] -14375.457363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.100434 eV added-field ion interaction -65.418262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36151E+01 rms(broyden)= 0.36149E+01 rms(prec ) = 0.49619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 1.9586 0.5783 0.5783 0.3573 0.1263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.13361871 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403916.98459570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09972230 PAW double counting = 63505.47677367 -61881.80771359 entropy T*S EENTRO = 0.00873090 eigenvalues EBANDS = -2263.87465347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.64415515 eV energy without entropy = -376.65288605 energy(sigma->0) = -376.64706545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10316 total energy-change (2. order) :-0.1054322E+01 (-0.2011005E+01) number of electron 674.0000011 magnetization 57.0235169 augmentation part 200.7403430 magnetization 39.7334081 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.037178 electrons x Angstroem Tr[quadrupol] -14383.586202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.534495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39302E+01 rms(broyden)= 0.39298E+01 rms(prec ) = 0.50072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6781 2.1805 0.5467 0.5467 0.4380 0.1274 0.2294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11777953 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -404052.09955882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.96755413 PAW double counting = 64163.02367196 -62542.49249466 entropy T*S EENTRO = -0.00586245 eigenvalues EBANDS = -2191.51352873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.69847700 eV energy without entropy = -377.69261455 energy(sigma->0) = -377.69652285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) : 0.6764798E+01 (-0.7198749E+00) number of electron 674.0000011 magnetization 55.7489555 augmentation part 200.8072565 magnetization 41.2996302 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.389403 electrons x Angstroem Tr[quadrupol] -14377.783173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004436 eV added-field ion interaction 11.424876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28487E+01 rms(broyden)= 0.28486E+01 rms(prec ) = 0.35089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6663 2.0780 0.6504 0.6504 0.4474 0.4474 0.1269 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.07275500 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403937.58066466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23125627 PAW double counting = 64851.25850239 -63237.48920124 entropy T*S EENTRO = 0.00447056 eigenvalues EBANDS = -2303.73475929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.93367893 eV energy without entropy = -370.93814950 energy(sigma->0) = -370.93516912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.6525099E+01 (-0.2893117E+00) number of electron 674.0000011 magnetization 54.4986804 augmentation part 201.3247846 magnetization 38.2967663 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.531338 electrons x Angstroem Tr[quadrupol] -14372.017550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008259 eV added-field ion interaction 9.247942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18957E+01 rms(broyden)= 0.18957E+01 rms(prec ) = 0.24124E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 2.1123 0.7081 0.7081 0.1270 0.4106 0.4106 0.4139 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.89199705 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403808.68465945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.87713738 PAW double counting = 64493.99680859 -62876.60083348 entropy T*S EENTRO = -0.00547212 eigenvalues EBANDS = -2429.18752002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.40858001 eV energy without entropy = -364.40310788 energy(sigma->0) = -364.40675597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.3245835E+01 (-0.1860998E+00) number of electron 674.0000011 magnetization 52.8860537 augmentation part 201.3031735 magnetization 37.0580850 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.569247 electrons x Angstroem Tr[quadrupol] -14366.417809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009480 eV added-field ion interaction 6.510915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13194E+01 rms(broyden)= 0.13192E+01 rms(prec ) = 0.14004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6427 2.1010 0.7820 0.7820 0.4850 0.4850 0.1270 0.3835 0.3835 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.15374988 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403714.32072254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.54748270 PAW double counting = 64691.48298386 -63075.16125065 entropy T*S EENTRO = -0.00216464 eigenvalues EBANDS = -2518.65845540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.65441475 eV energy without entropy = -367.65225011 energy(sigma->0) = -367.65369320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.6825356E+01 (-0.1683523E+00) number of electron 674.0000010 magnetization 51.0312262 augmentation part 201.0703594 magnetization 35.9731648 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.396793 electrons x Angstroem Tr[quadrupol] -14366.202137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004606 eV added-field ion interaction 19.928819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17469E+01 rms(broyden)= 0.17469E+01 rms(prec ) = 0.21243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6610 2.0122 0.8405 0.8405 0.7338 0.7338 0.3991 0.3991 0.1270 0.2620 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.57652773 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403720.43211974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.93927583 PAW double counting = 64784.35601874 -63167.27832132 entropy T*S EENTRO = -0.01541221 eigenvalues EBANDS = -2529.92970156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47977047 eV energy without entropy = -374.46435826 energy(sigma->0) = -374.47463307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.2231819E+01 (-0.1867255E+00) number of electron 674.0000010 magnetization 49.0525991 augmentation part 200.5413340 magnetization 33.2994328 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.207497 electrons x Angstroem Tr[quadrupol] -14369.618953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001260 eV added-field ion interaction 6.706925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11840E+01 rms(broyden)= 0.11840E+01 rms(prec ) = 0.14070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 1.8569 1.1013 1.1013 0.7715 0.7715 0.5401 0.3721 0.3721 0.1270 0.2654 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35797970 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403829.32615771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.64343939 PAW double counting = 64691.38056341 -63071.19527498 entropy T*S EENTRO = -0.00164803 eigenvalues EBANDS = -2411.87445324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.71158941 eV energy without entropy = -376.70994138 energy(sigma->0) = -376.71104006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10741 total energy-change (2. order) :-0.4187298E+01 (-0.1478375E+00) number of electron 674.0000010 magnetization 46.9700326 augmentation part 200.2528363 magnetization 31.6981456 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.083091 electrons x Angstroem Tr[quadrupol] -14372.247129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction 1.694118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87740E+00 rms(broyden)= 0.87737E+00 rms(prec ) = 0.95702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6896 1.9521 1.4962 1.1731 0.6840 0.6840 0.6611 0.3727 0.3727 0.1270 0.2930 0.2567 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34623059 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403894.71692412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59099245 PAW double counting = 64632.08927892 -63010.33852586 entropy T*S EENTRO = 0.00253289 eigenvalues EBANDS = -2344.17643428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89888737 eV energy without entropy = -380.90142026 energy(sigma->0) = -380.89973166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) :-0.3902551E+01 (-0.7737573E-01) number of electron 674.0000010 magnetization 44.7549761 augmentation part 200.3049994 magnetization 29.9854726 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.091782 electrons x Angstroem Tr[quadrupol] -14372.082525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction 4.335904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70843E+00 rms(broyden)= 0.70842E+00 rms(prec ) = 0.79887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 2.3766 1.3718 1.3718 0.6937 0.6937 0.6543 0.5110 0.4017 0.4017 0.1270 0.2625 0.2775 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.98797194 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403886.13902765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.60300049 PAW double counting = 64655.69949102 -63034.36645996 entropy T*S EENTRO = -0.00118038 eigenvalues EBANDS = -2355.88919591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.80143841 eV energy without entropy = -384.80025803 energy(sigma->0) = -384.80104495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10870 total energy-change (2. order) :-0.3420644E+01 (-0.7928899E-01) number of electron 674.0000010 magnetization 42.4203629 augmentation part 200.4874862 magnetization 28.5452805 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.204563 electrons x Angstroem Tr[quadrupol] -14370.492772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001224 eV added-field ion interaction 12.105133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85858E+00 rms(broyden)= 0.85858E+00 rms(prec ) = 0.10411E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 2.5601 1.6389 0.9484 0.9484 0.7595 0.7595 0.4656 0.4656 0.3679 0.3679 0.1270 0.2659 0.2438 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.75622325 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403837.28372429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.21896672 PAW double counting = 64653.83634740 -63033.25639925 entropy T*S EENTRO = -0.01620857 eigenvalues EBANDS = -2412.78124953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.22208223 eV energy without entropy = -388.20587365 energy(sigma->0) = -388.21667937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.2322292E+01 (-0.6456852E-01) number of electron 674.0000010 magnetization 41.1150411 augmentation part 200.6132995 magnetization 28.2211838 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.319967 electrons x Angstroem Tr[quadrupol] -14369.546667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002995 eV added-field ion interaction 19.888905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91323E+00 rms(broyden)= 0.91323E+00 rms(prec ) = 0.11143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 2.5458 1.8026 0.9074 0.9074 0.8065 0.8065 0.5503 0.5503 0.3697 0.3697 0.1270 0.2822 0.2546 0.2546 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.53822429 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403804.36862273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.73875496 PAW double counting = 64583.48035422 -62962.82729253 entropy T*S EENTRO = -0.01948094 eigenvalues EBANDS = -2454.39027384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.54437453 eV energy without entropy = -390.52489358 energy(sigma->0) = -390.53788088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) :-0.1042058E+01 (-0.2286898E-01) number of electron 674.0000010 magnetization 39.1199314 augmentation part 200.5938457 magnetization 26.6987602 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.327752 electrons x Angstroem Tr[quadrupol] -14369.585479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003143 eV added-field ion interaction 21.350659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91663E+00 rms(broyden)= 0.91663E+00 rms(prec ) = 0.11266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7374 2.5578 2.0215 1.1160 1.1160 0.6832 0.6832 0.7055 0.7055 0.3904 0.3904 0.1270 0.3508 0.2668 0.2668 0.1993 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.99983082 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403804.08784313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.15016850 PAW double counting = 64538.86139533 -62917.85763742 entropy T*S EENTRO = -0.01541814 eigenvalues EBANDS = -2456.94089022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.58643222 eV energy without entropy = -391.57101408 energy(sigma->0) = -391.58129284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.1554370E+01 (-0.4123487E-01) number of electron 674.0000010 magnetization 34.0711135 augmentation part 200.5144771 magnetization 22.3650690 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.323838 electrons x Angstroem Tr[quadrupol] -14370.024470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003068 eV added-field ion interaction 19.163310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85322E+00 rms(broyden)= 0.85322E+00 rms(prec ) = 0.10451E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8184 3.2970 2.2722 1.3677 1.3677 0.7054 0.7054 0.6888 0.6888 0.6770 0.3829 0.3829 0.1270 0.3325 0.2627 0.2550 0.2010 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.81255686 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403816.90573427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.10866972 PAW double counting = 64479.40006604 -62857.89276856 entropy T*S EENTRO = -0.00903458 eigenvalues EBANDS = -2442.95851970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.14080245 eV energy without entropy = -393.13176786 energy(sigma->0) = -393.13779092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13278 total energy-change (2. order) :-0.3675475E+01 (-0.1717610E+00) number of electron 674.0000010 magnetization 28.8989647 augmentation part 200.3882340 magnetization 19.1237276 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.246307 electrons x Angstroem Tr[quadrupol] -14371.550397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001775 eV added-field ion interaction 14.575367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68406E+00 rms(broyden)= 0.68404E+00 rms(prec ) = 0.80125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 4.7011 2.2790 1.4714 1.4714 0.7153 0.7153 0.7652 0.6735 0.6735 0.4460 0.3795 0.3795 0.1270 0.3039 0.2659 0.2550 0.2006 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.22590735 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403841.73185586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.28940539 PAW double counting = 64325.66741186 -62703.37540046 entropy T*S EENTRO = -0.01897491 eigenvalues EBANDS = -2415.17673300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.81627760 eV energy without entropy = -396.79730269 energy(sigma->0) = -396.80995263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13145 total energy-change (2. order) :-0.3459373E+01 (-0.1319281E+00) number of electron 674.0000010 magnetization 26.8862430 augmentation part 200.2656642 magnetization 19.2194250 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.129800 electrons x Angstroem Tr[quadrupol] -14372.981506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction 5.744645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60866E+00 rms(broyden)= 0.60865E+00 rms(prec ) = 0.68961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8887 5.2334 2.2994 1.5150 1.5150 0.7175 0.7175 0.6938 0.6938 0.6137 0.4603 0.3774 0.3774 0.1270 0.3167 0.3167 0.2576 0.2553 0.2006 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.39646688 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403863.73040538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.49710439 PAW double counting = 64191.33593651 -62568.49558717 entropy T*S EENTRO = -0.02459089 eigenvalues EBANDS = -2385.55853685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.27565046 eV energy without entropy = -400.25105957 energy(sigma->0) = -400.26745350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.1362746E+01 (-0.2192863E-01) number of electron 674.0000010 magnetization 25.8689924 augmentation part 200.2162930 magnetization 19.1409240 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.042922 electrons x Angstroem Tr[quadrupol] -14373.849680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 3.564470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62764E+00 rms(broyden)= 0.62764E+00 rms(prec ) = 0.72196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8571 5.3290 2.3097 1.5257 1.5257 0.7176 0.7176 0.7066 0.7066 0.6188 0.1270 0.3709 0.3526 0.3526 0.3372 0.3372 0.2545 0.2545 0.2018 0.2065 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.21673083 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403874.23952787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.39551667 PAW double counting = 64152.99443267 -62530.01909004 entropy T*S EENTRO = -0.02582408 eigenvalues EBANDS = -2373.26459669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.63839648 eV energy without entropy = -401.61257240 energy(sigma->0) = -401.62978845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.3596775E+00 (-0.5844137E-02) number of electron 674.0000010 magnetization 25.1400745 augmentation part 200.2021705 magnetization 18.9163732 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.001029 electrons x Angstroem Tr[quadrupol] -14374.122331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.067010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63134E+00 rms(broyden)= 0.63134E+00 rms(prec ) = 0.72764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8259 5.2911 2.3030 1.5197 1.5197 0.7180 0.7180 0.7047 0.7047 0.5945 0.3795 0.3795 0.3712 0.3712 0.3635 0.1270 0.2565 0.2565 0.2049 0.2013 0.1936 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71932429 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403880.12716298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.12293934 PAW double counting = 64136.16214675 -62513.14038688 entropy T*S EENTRO = -0.02616584 eigenvalues EBANDS = -2364.01273072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.99807400 eV energy without entropy = -401.97190816 energy(sigma->0) = -401.98935206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10715 total energy-change (2. order) :-0.2196328E+00 (-0.2761347E-02) number of electron 674.0000010 magnetization 26.3395000 augmentation part 200.1926047 magnetization 20.4900285 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.022927 electrons x Angstroem Tr[quadrupol] -14374.518589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.288333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62715E+00 rms(broyden)= 0.62715E+00 rms(prec ) = 0.71874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8481 5.1916 2.2800 1.4947 1.4947 1.0431 0.7225 0.7225 0.7057 0.7057 0.5939 0.5490 0.5490 0.3843 0.3843 0.1270 0.3428 0.2711 0.2711 0.2547 0.2008 0.1966 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36396627 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403884.54188884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.94132226 PAW double counting = 64123.91617827 -62500.85845161 entropy T*S EENTRO = -0.02581435 eigenvalues EBANDS = -2358.31698082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.21770678 eV energy without entropy = -402.19189242 energy(sigma->0) = -402.20910199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) : 0.4757158E+00 (-0.3180996E-02) number of electron 674.0000010 magnetization 29.4208400 augmentation part 200.2108708 magnetization 22.9116099 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.016980 electrons x Angstroem Tr[quadrupol] -14374.010061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.511401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62606E+00 rms(broyden)= 0.62606E+00 rms(prec ) = 0.72219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9189 5.2312 2.6585 2.2986 1.4604 1.4604 0.7235 0.7235 0.7664 0.7664 0.7371 0.7003 0.7003 0.3823 0.3823 0.1270 0.3647 0.3030 0.2674 0.2571 0.2538 0.2007 0.1967 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16370756 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403877.64303092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.38601681 PAW double counting = 64142.66529650 -62519.68316875 entropy T*S EENTRO = -0.02607416 eigenvalues EBANDS = -2367.90870010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.74199101 eV energy without entropy = -401.71591686 energy(sigma->0) = -401.73329963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13599 total energy-change (2. order) : 0.3590608E+00 (-0.1326370E-01) number of electron 674.0000010 magnetization 33.9202229 augmentation part 200.2715846 magnetization 25.4187208 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.121096 electrons x Angstroem Tr[quadrupol] -14373.535589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction 12.585494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51134E+00 rms(broyden)= 0.51133E+00 rms(prec ) = 0.55241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 5.4945 5.4727 2.3582 1.3930 1.3930 0.9692 0.9692 0.7162 0.7162 0.7306 0.7306 0.6798 0.4982 0.3828 0.3828 0.1270 0.3518 0.3091 0.2593 0.2582 0.2522 0.2006 0.1966 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.23737959 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403862.44204857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.89872053 PAW double counting = 64141.93930452 -62519.07876940 entropy T*S EENTRO = -0.01406803 eigenvalues EBANDS = -2394.22741090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.38293022 eV energy without entropy = -401.36886219 energy(sigma->0) = -401.37824088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14974 total energy-change (2. order) :-0.5297739E+00 (-0.2623665E-01) number of electron 674.0000010 magnetization 35.8988634 augmentation part 200.2833201 magnetization 25.8740468 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.218061 electrons x Angstroem Tr[quadrupol] -14372.747632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001391 eV added-field ion interaction 24.614843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65156E+00 rms(broyden)= 0.65154E+00 rms(prec ) = 0.66257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 5.7057 5.4400 2.3653 1.3894 1.3894 0.9741 0.9741 0.7161 0.7161 0.7308 0.7308 0.6773 0.4977 0.3828 0.3828 0.1270 0.3521 0.3091 0.2589 0.2589 0.2521 0.2006 0.1966 0.1713 0.0275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.26576674 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403848.30438741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.89549620 PAW double counting = 64139.72013579 -62516.89943772 entropy T*S EENTRO = -0.00830574 eigenvalues EBANDS = -2420.88593399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.91270409 eV energy without entropy = -401.90439835 energy(sigma->0) = -401.90993551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11059 total energy-change (2. order) :-0.5758015E-01 (-0.2831194E-02) number of electron 674.0000010 magnetization 24.6775228 augmentation part 200.2782507 magnetization 14.3364556 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.234886 electrons x Angstroem Tr[quadrupol] -14371.602409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001614 eV added-field ion interaction 16.702755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73835E+00 rms(broyden)= 0.73835E+00 rms(prec ) = 0.74899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 7.1960 2.1985 1.7038 1.7038 1.5072 1.5072 1.0116 1.0116 0.7178 0.7178 0.7362 0.7362 0.6145 0.6145 0.3828 0.3828 0.3577 0.1270 0.3093 0.2613 0.2613 0.2527 0.2006 0.1966 0.2180 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.35345514 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403839.19135626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.96192331 PAW double counting = 64151.39713507 -62528.57997097 entropy T*S EENTRO = -0.00169073 eigenvalues EBANDS = -2422.21374186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.97028424 eV energy without entropy = -401.96859351 energy(sigma->0) = -401.96972066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16076 total energy-change (2. order) :-0.2744635E+01 (-0.9678731E-01) number of electron 674.0000010 magnetization 18.0662608 augmentation part 200.2683922 magnetization 10.8351870 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.132969 electrons x Angstroem Tr[quadrupol] -14375.846512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction -7.075034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52775E+00 rms(broyden)= 0.52773E+00 rms(prec ) = 0.54249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 9.4581 1.9636 1.9636 2.1111 1.6258 1.6258 1.1132 1.1132 0.7178 0.7178 0.6993 0.6993 0.5884 0.5884 0.3827 0.3827 0.4466 0.1270 0.3459 0.3102 0.2639 0.2522 0.2519 0.1968 0.2001 0.2015 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.57676354 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403898.67563347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96832490 PAW double counting = 64072.36921486 -62449.60270293 entropy T*S EENTRO = -0.02277667 eigenvalues EBANDS = -2338.63207151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.71491923 eV energy without entropy = -404.69214257 energy(sigma->0) = -404.70732701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15338 total energy-change (2. order) :-0.7717248E+00 (-0.3813242E-01) number of electron 674.0000010 magnetization 8.6042631 augmentation part 200.2067526 magnetization 4.4385677 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.382566 electrons x Angstroem Tr[quadrupol] -14378.786211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004282 eV added-field ion interaction -16.931434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56537E+00 rms(broyden)= 0.56535E+00 rms(prec ) = 0.57025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2066 13.9375 1.9319 1.9319 2.0847 1.8051 1.8051 1.1604 1.1604 0.7189 0.7189 0.6634 0.6634 0.6338 0.6338 0.5633 0.3827 0.3827 0.1270 0.3578 0.3139 0.2848 0.2630 0.2536 0.2487 0.2006 0.1966 0.1714 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.71659939 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403936.22809018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14124055 PAW double counting = 64035.87277134 -62413.22365275 entropy T*S EENTRO = -0.02710782 eigenvalues EBANDS = -2291.04236663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.48664407 eV energy without entropy = -405.45953624 energy(sigma->0) = -405.47760813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15283 total energy-change (2. order) :-0.9808437E+00 (-0.3984360E-01) number of electron 674.0000010 magnetization 5.2470170 augmentation part 200.1403393 magnetization 4.0732756 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.657895 electrons x Angstroem Tr[quadrupol] -14382.018063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012662 eV added-field ion interaction -42.857101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43736E+00 rms(broyden)= 0.43734E+00 rms(prec ) = 0.45106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 15.1639 1.8838 1.8838 2.0603 1.8639 1.8639 1.1508 1.1508 0.7196 0.7196 0.6561 0.6561 0.6278 0.6278 0.5362 0.3828 0.3828 0.1270 0.3536 0.3318 0.2901 0.2636 0.2525 0.2526 0.2526 0.2006 0.1966 0.1712 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.78255182 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403985.44204501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16777924 PAW double counting = 63968.69892717 -62346.03956620 entropy T*S EENTRO = 0.01722046 eigenvalues EBANDS = -2215.95631727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.46748775 eV energy without entropy = -406.48470821 energy(sigma->0) = -406.47322790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11842 total energy-change (2. order) :-0.9143299E+00 (-0.4571088E-02) number of electron 674.0000010 magnetization 3.9251257 augmentation part 200.1584272 magnetization 3.0439170 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.733077 electrons x Angstroem Tr[quadrupol] -14382.618345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015722 eV added-field ion interaction -56.503536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33126E+00 rms(broyden)= 0.33126E+00 rms(prec ) = 0.35828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 15.8822 2.0161 1.9517 1.9517 1.8155 1.8155 1.1284 1.1284 0.7212 0.7212 0.6701 0.6701 0.5964 0.5964 0.5205 0.4353 0.4353 0.3824 0.3824 0.1270 0.3558 0.3155 0.2738 0.2635 0.2536 0.2475 0.2006 0.1966 0.1713 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.13305733 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403996.59440993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21649425 PAW double counting = 63947.74836781 -62325.17460000 entropy T*S EENTRO = 0.01105066 eigenvalues EBANDS = -2191.02573982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.38181766 eV energy without entropy = -407.39286832 energy(sigma->0) = -407.38550121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) :-0.8871833E-02 (-0.1463513E-02) number of electron 674.0000010 magnetization 3.5195296 augmentation part 200.1756469 magnetization 2.8903897 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.755413 electrons x Angstroem Tr[quadrupol] -14382.789740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016694 eV added-field ion interaction -60.478993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31412E+00 rms(broyden)= 0.31412E+00 rms(prec ) = 0.35166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2278 16.5227 1.8652 1.8652 1.9157 1.9582 1.9582 1.1287 1.1287 0.7775 0.7775 0.7117 0.7117 0.6718 0.6718 0.6154 0.6154 0.5555 0.3827 0.3827 0.3604 0.1270 0.3149 0.2876 0.2636 0.2543 0.2502 0.2312 0.2006 0.1966 0.1713 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.15662692 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403995.95621545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16609892 PAW double counting = 63950.16849859 -62327.74089114 entropy T*S EENTRO = 0.00509119 eigenvalues EBANDS = -2187.49386057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.39068949 eV energy without entropy = -407.39578068 energy(sigma->0) = -407.39238656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.1107134E+00 (-0.1379428E-02) number of electron 674.0000010 magnetization 3.3855594 augmentation part 200.1921006 magnetization 2.8931855 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.752742 electrons x Angstroem Tr[quadrupol] -14382.717323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016576 eV added-field ion interaction -58.019252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28953E+00 rms(broyden)= 0.28953E+00 rms(prec ) = 0.33033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 18.0727 1.9755 1.9755 2.0207 2.0207 1.5264 1.2781 1.2781 1.0350 1.0350 0.7178 0.7178 0.6668 0.6668 0.6367 0.6367 0.5828 0.3828 0.3828 0.3858 0.1270 0.3456 0.3117 0.2715 0.2628 0.2533 0.2481 0.2006 0.1966 0.1880 0.1713 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.61648659 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403986.90417983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98122403 PAW double counting = 63970.55048457 -62348.38720551 entropy T*S EENTRO = 0.00277227 eigenvalues EBANDS = -2198.66494705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.50140289 eV energy without entropy = -407.50417515 energy(sigma->0) = -407.50232698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11606 total energy-change (2. order) :-0.4181914E+00 (-0.2947116E-02) number of electron 674.0000010 magnetization 2.0268545 augmentation part 200.2209259 magnetization 1.6189931 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.708946 electrons x Angstroem Tr[quadrupol] -14382.026545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014704 eV added-field ion interaction -54.643591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21231E+00 rms(broyden)= 0.21231E+00 rms(prec ) = 0.24073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 21.0466 2.2877 2.2877 1.8447 1.8447 1.4821 1.4821 1.4460 0.9823 0.9823 0.7193 0.7193 0.6614 0.6614 0.6768 0.6768 0.5861 0.5442 0.3828 0.3828 0.1270 0.3598 0.3213 0.3102 0.2663 0.2618 0.2533 0.2475 0.2006 0.1966 0.1887 0.1713 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.99401996 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403962.63367022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36840526 PAW double counting = 64012.24012244 -62390.61678531 entropy T*S EENTRO = 0.00152497 eigenvalues EBANDS = -2225.57717341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.91959427 eV energy without entropy = -407.92111924 energy(sigma->0) = -407.92010259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.2518970E+00 (-0.1978019E-02) number of electron 674.0000010 magnetization 1.2262642 augmentation part 200.2558063 magnetization 1.0936418 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.696286 electrons x Angstroem Tr[quadrupol] -14381.763779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014183 eV added-field ion interaction -53.667795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17094E+00 rms(broyden)= 0.17094E+00 rms(prec ) = 0.19807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 22.8455 2.4017 2.4017 1.7276 1.7276 1.5161 1.5161 1.5840 1.0182 1.0182 0.7203 0.7203 0.6994 0.6994 0.6718 0.6718 0.5876 0.5629 0.3827 0.3827 0.3993 0.1270 0.3560 0.3136 0.2863 0.2631 0.2597 0.2491 0.2491 0.2006 0.1966 0.1886 0.1713 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.97033607 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403945.00983013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94645512 PAW double counting = 64009.56283710 -62388.17587033 entropy T*S EENTRO = -0.00092600 eigenvalues EBANDS = -2243.76845510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17149124 eV energy without entropy = -408.17056524 energy(sigma->0) = -408.17118258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.1057693E+00 (-0.7308312E-03) number of electron 674.0000010 magnetization 1.2473351 augmentation part 200.2694749 magnetization 1.2581852 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.685383 electrons x Angstroem Tr[quadrupol] -14381.637675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013742 eV added-field ion interaction -50.782529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15109E+00 rms(broyden)= 0.15108E+00 rms(prec ) = 0.17995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 23.2116 2.4936 2.4936 1.5259 1.5259 1.6738 1.6738 1.6732 1.0679 1.0679 0.7202 0.7202 0.7184 0.7184 0.6548 0.6548 0.5887 0.5475 0.5475 0.3827 0.3827 0.3660 0.1270 0.3312 0.3079 0.2727 0.2632 0.2507 0.2507 0.2418 0.2006 0.1966 0.1885 0.1713 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.85604288 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403933.78072750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75992963 PAW double counting = 64004.70583332 -62383.35881052 entropy T*S EENTRO = -0.00076351 eigenvalues EBANDS = -2257.76272687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.27726054 eV energy without entropy = -408.27649702 energy(sigma->0) = -408.27700603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.9402020E-01 (-0.3359881E-03) number of electron 674.0000010 magnetization 1.3963415 augmentation part 200.2752108 magnetization 1.3869062 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.654409 electrons x Angstroem Tr[quadrupol] -14381.285892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012528 eV added-field ion interaction -46.535032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14258E+00 rms(broyden)= 0.14258E+00 rms(prec ) = 0.17215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 23.3122 2.5886 2.5886 1.5303 1.5303 1.6701 1.6701 1.6850 1.0822 1.0822 0.7195 0.7195 0.7640 0.7640 0.6456 0.6456 0.6090 0.6090 0.5795 0.3828 0.3828 0.3968 0.1270 0.3518 0.3091 0.2973 0.2648 0.2565 0.2552 0.2469 0.2006 0.1966 0.2117 0.1884 0.1713 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.10475400 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403921.09226216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61909657 PAW double counting = 64013.62701395 -62392.32841455 entropy T*S EENTRO = -0.00133250 eigenvalues EBANDS = -2274.60409810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37128074 eV energy without entropy = -408.36994824 energy(sigma->0) = -408.37083657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.8496435E-01 (-0.3746329E-03) number of electron 674.0000010 magnetization 1.4844860 augmentation part 200.2821758 magnetization 1.4272212 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.607789 electrons x Angstroem Tr[quadrupol] -14380.701411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010807 eV added-field ion interaction -41.406501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13382E+00 rms(broyden)= 0.13382E+00 rms(prec ) = 0.16336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 23.4535 2.6929 2.6929 1.6950 1.6950 1.6803 1.5369 1.5369 1.0302 1.0302 0.9248 0.9248 0.7176 0.7176 0.6620 0.6620 0.6530 0.6530 0.5584 0.4921 0.3828 0.3828 0.1270 0.3590 0.3251 0.3113 0.2726 0.2627 0.2556 0.2457 0.2457 0.2006 0.1966 0.1885 0.1713 0.1668 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.23500666 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403902.94518255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47320105 PAW double counting = 64026.69362173 -62405.46499921 entropy T*S EENTRO = -0.00125885 eigenvalues EBANDS = -2297.75059596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.45624509 eV energy without entropy = -408.45498624 energy(sigma->0) = -408.45582547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.6442840E-01 (-0.5724959E-03) number of electron 674.0000010 magnetization 1.4102711 augmentation part 200.2957042 magnetization 1.3197661 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.545187 electrons x Angstroem Tr[quadrupol] -14379.780568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008695 eV added-field ion interaction -35.514980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11457E+00 rms(broyden)= 0.11457E+00 rms(prec ) = 0.13992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 23.5766 2.7730 2.7730 1.7795 1.7137 1.7137 1.5422 1.5422 1.1091 1.1091 0.9986 0.9986 0.7182 0.7182 0.6655 0.6655 0.6702 0.6702 0.5496 0.5496 0.3828 0.3828 0.3848 0.1270 0.3578 0.3153 0.3006 0.2696 0.2629 0.2519 0.2479 0.2400 0.2006 0.1966 0.1885 0.1713 0.1681 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.12863923 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403876.40086817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31315026 PAW double counting = 64039.73131142 -62418.59035602 entropy T*S EENTRO = -0.00151751 eigenvalues EBANDS = -2330.00499475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.52067349 eV energy without entropy = -408.51915598 energy(sigma->0) = -408.52016765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12211 total energy-change (2. order) :-0.9781437E-01 (-0.8420968E-03) number of electron 674.0000010 magnetization 1.4114086 augmentation part 200.3216402 magnetization 1.3106966 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.458537 electrons x Angstroem Tr[quadrupol] -14378.363224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006151 eV added-field ion interaction -28.502267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83699E-01 rms(broyden)= 0.83697E-01 rms(prec ) = 0.98193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 23.4871 2.9388 2.9388 2.1751 1.7621 1.7621 1.5468 1.5468 1.1765 1.1765 1.0209 1.0209 0.7190 0.7190 0.6596 0.6596 0.7015 0.7015 0.6023 0.5835 0.5835 0.3828 0.3828 0.3762 0.1270 0.3489 0.3111 0.2963 0.2671 0.2619 0.2529 0.2476 0.2373 0.2006 0.1966 0.1885 0.1713 0.1681 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.14389645 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403837.88753300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07295935 PAW double counting = 64046.95561936 -62425.89372226 entropy T*S EENTRO = -0.00129866 eigenvalues EBANDS = -2375.31237115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.61848787 eV energy without entropy = -408.61718921 energy(sigma->0) = -408.61805498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12686 total energy-change (2. order) :-0.1682174E+00 (-0.1114080E-02) number of electron 674.0000010 magnetization 1.5197579 augmentation part 200.3475928 magnetization 1.3728342 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.346301 electrons x Angstroem Tr[quadrupol] -14376.535589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003508 eV added-field ion interaction -20.492574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57583E-01 rms(broyden)= 0.57579E-01 rms(prec ) = 0.60132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 23.2496 3.3417 3.3417 2.6102 1.5541 1.5541 1.6970 1.6970 1.3101 1.3101 0.9972 0.9972 0.7189 0.7189 0.6607 0.6607 0.6993 0.6993 0.6807 0.6015 0.6015 0.3828 0.3828 0.4135 0.1270 0.3548 0.3243 0.3067 0.2980 0.2664 0.2625 0.2531 0.2474 0.2362 0.2006 0.1966 0.1885 0.1713 0.1681 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.15623269 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403792.87651147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77209235 PAW double counting = 64053.61162640 -62432.58385438 entropy T*S EENTRO = -0.00099725 eigenvalues EBANDS = -2428.16925565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.78670527 eV energy without entropy = -408.78570801 energy(sigma->0) = -408.78637285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13133 total energy-change (2. order) :-0.1144792E+00 (-0.1429393E-02) number of electron 674.0000010 magnetization 1.4087753 augmentation part 200.3731313 magnetization 1.1781490 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.202843 electrons x Angstroem Tr[quadrupol] -14374.433003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001204 eV added-field ion interaction -7.161697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61505E-01 rms(broyden)= 0.61501E-01 rms(prec ) = 0.64554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 23.1072 4.5966 3.2732 2.6022 1.5577 1.5577 1.6517 1.6517 1.4227 1.4227 0.9893 0.9893 0.7187 0.7187 0.6676 0.6676 0.7420 0.7420 0.6935 0.6935 0.5773 0.5773 0.3828 0.3828 0.1270 0.3710 0.3527 0.3145 0.3021 0.2741 0.2669 0.2615 0.2531 0.2473 0.2368 0.2006 0.1966 0.1885 0.1713 0.1680 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.48941412 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403739.72347907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53235240 PAW double counting = 64062.11270742 -62441.09168828 entropy T*S EENTRO = -0.00028954 eigenvalues EBANDS = -2494.52416359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.90118450 eV energy without entropy = -408.90089496 energy(sigma->0) = -408.90108799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.3239731E-01 (-0.5843737E-03) number of electron 674.0000010 magnetization 0.8382023 augmentation part 200.3860855 magnetization 0.5873187 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.113735 electrons x Angstroem Tr[quadrupol] -14372.986448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -2.658239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71590E-01 rms(broyden)= 0.71588E-01 rms(prec ) = 0.77786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 23.2839 6.3769 2.9788 2.1986 2.1986 1.6915 1.6915 1.5515 1.5515 1.1051 0.9840 0.9840 0.9175 0.9175 0.7189 0.7189 0.7103 0.7103 0.6659 0.6659 0.5840 0.5840 0.3828 0.3828 0.4056 0.1270 0.3635 0.3478 0.3101 0.2982 0.2691 0.2610 0.2561 0.2522 0.2471 0.2360 0.2006 0.1966 0.1885 0.1713 0.1680 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99369708 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403708.47983849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43590315 PAW double counting = 64071.12103796 -62450.14290106 entropy T*S EENTRO = -0.00029887 eigenvalues EBANDS = -2530.16514363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93358182 eV energy without entropy = -408.93328295 energy(sigma->0) = -408.93348219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) :-0.1450563E+00 (-0.5474772E-03) number of electron 674.0000010 magnetization 0.2311745 augmentation part 200.3969318 magnetization 0.0565909 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.058026 electrons x Angstroem Tr[quadrupol] -14371.775074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -1.183077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72919E-01 rms(broyden)= 0.72918E-01 rms(prec ) = 0.84405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 23.8233 8.7456 2.6420 2.6420 2.3891 1.7499 1.7499 1.5450 1.5450 1.1524 1.1524 0.9720 0.9720 0.7189 0.7189 0.8848 0.6650 0.6650 0.7052 0.7052 0.7067 0.5666 0.5666 0.3828 0.3828 0.1270 0.3780 0.3584 0.3242 0.3085 0.2966 0.2663 0.2627 0.2527 0.2483 0.2441 0.2358 0.2006 0.1966 0.1885 0.1713 0.1680 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46913872 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403684.23057380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23832456 PAW double counting = 64079.39510964 -62458.49322621 entropy T*S EENTRO = -0.00122623 eigenvalues EBANDS = -2555.76014680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07863809 eV energy without entropy = -409.07741185 energy(sigma->0) = -409.07822934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11215 total energy-change (2. order) :-0.6585603E-01 (-0.3596584E-03) number of electron 674.0000010 magnetization 0.1213103 augmentation part 200.3928906 magnetization 0.0694758 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.078572 electrons x Angstroem Tr[quadrupol] -14371.841826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -1.367542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49243E-01 rms(broyden)= 0.49243E-01 rms(prec ) = 0.56704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 23.7116 9.4653 2.6067 2.6067 2.5142 1.7683 1.7683 1.5453 1.5453 1.2597 1.2597 0.9659 0.9659 0.7188 0.7188 0.8285 0.8285 0.6650 0.6650 0.6819 0.6819 0.5854 0.5386 0.5386 0.3828 0.3828 0.1270 0.3799 0.3567 0.3205 0.3094 0.2948 0.2673 0.2621 0.2530 0.2474 0.2438 0.2356 0.2006 0.1966 0.1885 0.1713 0.1680 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28459170 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403685.57196549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17929987 PAW double counting = 64078.33518197 -62457.44159729 entropy T*S EENTRO = -0.00161939 eigenvalues EBANDS = -2554.23234754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14449411 eV energy without entropy = -409.14287473 energy(sigma->0) = -409.14395432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.2996811E-01 (-0.1723455E-03) number of electron 674.0000010 magnetization -0.1021196 augmentation part 200.3858654 magnetization -0.1202762 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.096938 electrons x Angstroem Tr[quadrupol] -14372.022767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -1.687213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35729E-01 rms(broyden)= 0.35729E-01 rms(prec ) = 0.40247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 24.1594 6.6800 2.7819 2.2332 1.8211 1.8211 1.3695 1.3695 1.3452 1.3452 0.9125 0.9125 0.6971 0.6971 0.7789 0.7789 0.6668 0.6668 0.6140 0.6140 0.4393 0.4393 0.3565 0.3565 0.1465 0.3211 0.3117 0.1656 0.1712 0.1681 0.1859 0.1965 0.2009 0.2944 0.2674 0.2674 0.2564 0.2356 0.2473 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96482716 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403690.13564298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16855117 PAW double counting = 64081.39357880 -62460.51039268 entropy T*S EENTRO = -0.00167866 eigenvalues EBANDS = -2549.35766708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.17446223 eV energy without entropy = -409.17278357 energy(sigma->0) = -409.17390267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13034 total energy-change (2. order) : 0.3380378E-01 (-0.7411752E-03) number of electron 674.0000010 magnetization -0.0185713 augmentation part 200.3637639 magnetization 0.0383925 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.200005 electrons x Angstroem Tr[quadrupol] -14373.429731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction -4.077825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17921E-01 rms(broyden)= 0.17913E-01 rms(prec ) = 0.18698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 24.0295 7.7597 2.7845 1.8212 1.8212 2.0170 2.0170 1.3458 1.3458 1.2085 0.9430 0.9430 0.6955 0.6955 0.8282 0.8282 0.7124 0.7124 0.6444 0.6444 0.5648 0.4654 0.3747 0.3555 0.1433 0.3272 0.1656 0.1712 0.1680 0.1865 0.1965 0.2010 0.3123 0.2994 0.2883 0.2684 0.2684 0.2564 0.2357 0.2435 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57331946 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403721.77875305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29349993 PAW double counting = 64070.73639858 -62449.77149213 entropy T*S EENTRO = -0.00142486 eigenvalues EBANDS = -2515.49616844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14065845 eV energy without entropy = -409.13923359 energy(sigma->0) = -409.14018350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11127 total energy-change (2. order) :-0.3936749E-01 (-0.1363986E-03) number of electron 674.0000010 magnetization 0.0173483 augmentation part 200.3548247 magnetization 0.0535206 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.200061 electrons x Angstroem Tr[quadrupol] -14372.906815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001171 eV added-field ion interaction -12.435606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13309E-01 rms(broyden)= 0.13308E-01 rms(prec ) = 0.14558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 24.0356 9.2156 2.7849 2.2037 2.2037 1.8329 1.8329 1.2852 1.2852 1.1998 0.9560 0.9560 0.9390 0.9390 0.6989 0.6989 0.7275 0.7275 0.6540 0.6540 0.5786 0.5178 0.1315 0.3920 0.3600 0.3600 0.3242 0.3129 0.1656 0.1712 0.1680 0.1871 0.1965 0.2008 0.2948 0.2758 0.2758 0.2656 0.2357 0.2545 0.2435 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.21553821 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403721.98773971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27019828 PAW double counting = 64073.07877132 -62452.08936158 entropy T*S EENTRO = -0.00160055 eigenvalues EBANDS = -2506.96979396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.18002594 eV energy without entropy = -409.17842539 energy(sigma->0) = -409.17949242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11439 total energy-change (2. order) :-0.3933716E-01 (-0.1326644E-03) number of electron 674.0000010 magnetization -0.0046726 augmentation part 200.3473830 magnetization 0.0135766 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.207581 electrons x Angstroem Tr[quadrupol] -14372.662086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001261 eV added-field ion interaction -15.999779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10400E-01 rms(broyden)= 0.10399E-01 rms(prec ) = 0.11565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 24.1077 9.9950 2.7847 2.2275 2.2275 1.8240 1.8240 1.3244 1.3244 1.4451 0.9313 0.9313 0.9514 0.9514 0.7001 0.7001 0.7633 0.7633 0.6947 0.6947 0.5821 0.5821 0.4018 0.1338 0.3704 0.3605 0.3437 0.1656 0.1712 0.1680 0.1869 0.1965 0.2008 0.3174 0.3101 0.2951 0.2782 0.2357 0.2661 0.2594 0.2543 0.2435 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.65127545 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403721.99998119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24196238 PAW double counting = 64072.85536876 -62451.83490150 entropy T*S EENTRO = -0.00170095 eigenvalues EBANDS = -2503.43534809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21936310 eV energy without entropy = -409.21766215 energy(sigma->0) = -409.21879612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) :-0.2996149E-01 (-0.4625608E-04) number of electron 674.0000010 magnetization -0.0134487 augmentation part 200.3486575 magnetization 0.0029572 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.215171 electrons x Angstroem Tr[quadrupol] -14372.561080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001354 eV added-field ion interaction -17.868730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93439E-02 rms(broyden)= 0.93434E-02 rms(prec ) = 0.12261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 24.0725 10.7357 2.8031 2.2865 2.2865 1.8197 1.8197 1.8426 1.3373 1.3373 0.9530 0.9530 1.0183 1.0183 0.6822 0.6822 0.7883 0.7883 0.7224 0.7224 0.5950 0.5950 0.4832 0.4009 0.1357 0.3734 0.3571 0.1656 0.1712 0.1681 0.1868 0.1965 0.2008 0.3299 0.3177 0.3097 0.2943 0.2762 0.2661 0.2357 0.2588 0.2531 0.2473 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.78222986 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403721.78728534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21240739 PAW double counting = 64069.99118871 -62448.95775030 entropy T*S EENTRO = -0.00166026 eigenvalues EBANDS = -2501.79241671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24932459 eV energy without entropy = -409.24766434 energy(sigma->0) = -409.24877117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11061 total energy-change (2. order) :-0.3509147E-01 (-0.4498584E-04) number of electron 674.0000010 magnetization 0.0029688 augmentation part 200.3516022 magnetization 0.0166691 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.223018 electrons x Angstroem Tr[quadrupol] -14372.582349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001455 eV added-field ion interaction -17.854987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79778E-02 rms(broyden)= 0.79774E-02 rms(prec ) = 0.11009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 17.7636 7.7462 2.7746 2.7746 1.6207 1.6207 2.0486 1.7400 1.0777 1.0777 0.7663 0.7663 0.7828 0.7828 0.7215 0.7215 0.6535 0.6535 0.6483 0.4695 0.4695 0.3890 0.3687 0.3586 0.3255 0.1656 0.1677 0.1766 0.1714 0.2035 0.1981 0.1981 0.3029 0.2952 0.2800 0.2635 0.2551 0.2359 0.2458 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.79587295 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403722.07429320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17810824 PAW double counting = 64067.04987058 -62446.01084906 entropy T*S EENTRO = -0.00155324 eigenvalues EBANDS = -2501.52553437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28441606 eV energy without entropy = -409.28286283 energy(sigma->0) = -409.28389832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) :-0.5714105E-02 (-0.1152035E-04) number of electron 674.0000010 magnetization 0.0090976 augmentation part 200.3531339 magnetization 0.0158075 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.226182 electrons x Angstroem Tr[quadrupol] -14372.696103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001497 eV added-field ion interaction -17.433466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61398E-02 rms(broyden)= 0.61391E-02 rms(prec ) = 0.73444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 17.6416 8.7412 2.9439 2.9439 1.6478 1.6478 2.0280 1.7555 1.0926 1.0926 0.7444 0.7444 0.8531 0.8531 0.7282 0.7282 0.6506 0.6506 0.6378 0.5459 0.5459 0.1062 0.3958 0.3660 0.3660 0.3242 0.3242 0.1654 0.1679 0.1713 0.1880 0.2066 0.1958 0.2955 0.2955 0.2790 0.2630 0.2524 0.2357 0.2459 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.21735228 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403723.83761842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17624689 PAW double counting = 64065.56131384 -62444.52241434 entropy T*S EENTRO = -0.00158243 eigenvalues EBANDS = -2500.18739004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29013017 eV energy without entropy = -409.28854774 energy(sigma->0) = -409.28960269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9794 total energy-change (2. order) :-0.1580782E-01 (-0.1483256E-04) number of electron 674.0000010 magnetization -0.0068533 augmentation part 200.3518634 magnetization -0.0024276 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.233665 electrons x Angstroem Tr[quadrupol] -14372.783778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction -16.615901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36653E-02 rms(broyden)= 0.36649E-02 rms(prec ) = 0.44512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 17.6251 9.6734 3.2381 2.7272 1.7284 1.7284 2.0936 1.7766 1.1140 1.1140 0.7266 0.7266 0.8889 0.8889 0.7402 0.7402 0.6415 0.6415 0.6848 0.6178 0.5307 0.5307 0.1131 0.3975 0.3661 0.3661 0.3187 0.3187 0.1713 0.1654 0.1679 0.1882 0.2059 0.1959 0.2960 0.2792 0.2862 0.2629 0.2357 0.2515 0.2459 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.03481686 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403724.99309723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16398437 PAW double counting = 64065.41671205 -62444.37821592 entropy T*S EENTRO = -0.00163189 eigenvalues EBANDS = -2499.85246829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30593799 eV energy without entropy = -409.30430611 energy(sigma->0) = -409.30539403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8693 total energy-change (2. order) :-0.5780271E-02 (-0.6021705E-05) number of electron 674.0000010 magnetization -0.0115490 augmentation part 200.3515209 magnetization -0.0048144 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.239608 electrons x Angstroem Tr[quadrupol] -14372.867676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001680 eV added-field ion interaction -16.323639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36010E-02 rms(broyden)= 0.36007E-02 rms(prec ) = 0.46355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 17.5897 10.2897 3.3749 2.4786 2.4786 1.7195 1.7195 1.8387 1.1048 1.1048 1.0509 0.7313 0.7313 0.8799 0.8799 0.6873 0.6873 0.7529 0.7529 0.6225 0.5624 0.5624 0.1231 0.3982 0.3672 0.3672 0.3251 0.3251 0.1652 0.1679 0.1712 0.1883 0.2059 0.1961 0.3029 0.2941 0.2778 0.2660 0.2619 0.2357 0.2436 0.2458 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.32699593 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403726.23432429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16076353 PAW double counting = 64065.22699399 -62444.18990777 entropy T*S EENTRO = -0.00161054 eigenvalues EBANDS = -2498.90459116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31171826 eV energy without entropy = -409.31010772 energy(sigma->0) = -409.31118142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8241 total energy-change (2. order) :-0.3457066E-02 (-0.4958972E-05) number of electron 674.0000010 magnetization 0.0077154 augmentation part 200.3514810 magnetization 0.0131504 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.245539 electrons x Angstroem Tr[quadrupol] -14372.972925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001764 eV added-field ion interaction -15.995083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26014E-02 rms(broyden)= 0.26012E-02 rms(prec ) = 0.29129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 17.4497 10.5840 3.6429 2.5782 2.5782 1.6463 1.6463 1.8488 1.3775 1.1264 1.1264 0.7297 0.7297 0.8746 0.8746 0.7566 0.7566 0.6902 0.6902 0.6193 0.5675 0.5675 0.4898 0.1230 0.3984 0.3652 0.3652 0.1652 0.1679 0.1712 0.1883 0.2044 0.1961 0.3216 0.3216 0.2951 0.2951 0.2777 0.2632 0.2360 0.2537 0.2438 0.2458 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.65546802 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403727.78033120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16013054 PAW double counting = 64064.91978464 -62443.88338309 entropy T*S EENTRO = -0.00160396 eigenvalues EBANDS = -2497.68920232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31517533 eV energy without entropy = -409.31357137 energy(sigma->0) = -409.31464068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7807 total energy-change (2. order) :-0.1219983E-02 (-0.3172128E-05) number of electron 674.0000010 magnetization 0.0273683 augmentation part 200.3515731 magnetization 0.0274846 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.249859 electrons x Angstroem Tr[quadrupol] -14373.025745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction -16.276484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15900E-02 rms(broyden)= 0.15896E-02 rms(prec ) = 0.17806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 13.7950 10.2278 2.6554 2.6554 2.3025 1.8161 1.4006 1.4006 1.4823 1.0976 0.8043 0.8043 0.9558 0.6682 0.6682 0.7426 0.7170 0.7170 0.5828 0.5828 0.4963 0.1076 0.3823 0.3718 0.3591 0.3382 0.1653 0.1678 0.1712 0.2016 0.1881 0.3123 0.2959 0.2883 0.2657 0.2530 0.2358 0.2394 0.2470 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.37400479 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403729.00907344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16129185 PAW double counting = 64064.81923988 -62443.78370034 entropy T*S EENTRO = -0.00159443 eigenvalues EBANDS = -2496.18052566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31639531 eV energy without entropy = -409.31480089 energy(sigma->0) = -409.31586384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7284 total energy-change (2. order) :-0.7294122E-03 (-0.2266868E-05) number of electron 674.0000010 magnetization 0.0091509 augmentation part 200.3516796 magnetization 0.0048942 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.251934 electrons x Angstroem Tr[quadrupol] -14373.042858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001857 eV added-field ion interaction -16.411689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16278E-02 rms(broyden)= 0.16275E-02 rms(prec ) = 0.19626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 14.1335 10.1163 2.7947 2.6891 2.3348 1.9764 1.4055 1.4055 1.4589 0.8171 0.8171 1.0207 1.0207 0.6971 0.6971 0.7340 0.7340 0.7406 0.5881 0.5881 0.5873 0.4962 0.1099 0.3834 0.3735 0.3379 0.1678 0.1652 0.1711 0.1884 0.2018 0.3214 0.3075 0.2928 0.2839 0.2657 0.2362 0.2513 0.2396 0.2466 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.23876850 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403729.49217541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16164261 PAW double counting = 64064.94302139 -62443.90814561 entropy T*S EENTRO = -0.00159421 eigenvalues EBANDS = -2495.56260405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31712473 eV energy without entropy = -409.31553052 energy(sigma->0) = -409.31659332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6746 total energy-change (2. order) :-0.6966880E-03 (-0.9129476E-06) number of electron 674.0000010 magnetization 0.0087368 augmentation part 200.3520162 magnetization 0.0076737 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.254583 electrons x Angstroem Tr[quadrupol] -14373.032569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001896 eV added-field ion interaction -17.343836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13758E-02 rms(broyden)= 0.13755E-02 rms(prec ) = 0.17814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 14.1550 10.1245 3.1346 2.6699 2.3063 2.0616 1.4117 1.4117 1.7583 1.0422 1.0422 1.0492 0.8180 0.8180 0.6622 0.6622 0.7069 0.6777 0.6777 0.6321 0.6321 0.4971 0.1098 0.3846 0.3730 0.3367 0.3367 0.1652 0.1678 0.1711 0.1884 0.2010 0.3135 0.2942 0.2260 0.2657 0.2390 0.2579 0.2541 0.2463 0.2435 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.30658212 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403730.05547567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16116564 PAW double counting = 64064.79001834 -62443.75668363 entropy T*S EENTRO = -0.00159199 eigenvalues EBANDS = -2494.06579827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31782142 eV energy without entropy = -409.31622943 energy(sigma->0) = -409.31729075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6537 total energy-change (2. order) :-0.5529250E-03 (-0.1047295E-05) number of electron 674.0000010 magnetization -0.0021876 augmentation part 200.3519404 magnetization -0.0036080 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.257097 electrons x Angstroem Tr[quadrupol] -14373.027292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001934 eV added-field ion interaction -18.282151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75190E-03 rms(broyden)= 0.75126E-03 rms(prec ) = 0.91053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 14.0113 10.0734 4.0613 2.6000 2.3145 2.2565 1.4303 1.4303 1.7427 1.1024 1.1024 1.1018 0.7992 0.7992 0.8472 0.6673 0.6673 0.7145 0.7145 0.5953 0.5953 0.5428 0.5003 0.1062 0.3855 0.3732 0.3370 0.1652 0.1677 0.1711 0.1876 0.1896 0.2049 0.3235 0.3111 0.2935 0.2828 0.2672 0.2372 0.2520 0.2482 0.2448 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.36822953 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403730.80635156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16195949 PAW double counting = 64064.88856173 -62443.85614822 entropy T*S EENTRO = -0.00159116 eigenvalues EBANDS = -2492.37699619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31837434 eV energy without entropy = -409.31678318 energy(sigma->0) = -409.31784395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6603 total energy-change (2. order) :-0.3397675E-03 (-0.5892672E-06) number of electron 674.0000010 magnetization -0.0027509 augmentation part 200.3520534 magnetization -0.0020077 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.256884 electrons x Angstroem Tr[quadrupol] -14373.596410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001931 eV added-field ion interaction -7.536832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16148E-02 rms(broyden)= 0.16144E-02 rms(prec ) = 0.23499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 14.0389 10.1986 4.1634 2.6963 2.3272 2.3272 1.7792 1.4053 1.4053 0.8000 0.8000 1.0999 1.0999 1.0164 1.0164 0.6815 0.6815 0.6973 0.6973 0.6092 0.6092 0.6123 0.0544 0.5006 0.4375 0.3799 0.3697 0.3369 0.1653 0.1678 0.1713 0.1845 0.1887 0.2054 0.3235 0.3107 0.2931 0.2824 0.2655 0.2371 0.2513 0.2481 0.2444 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11355199 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403731.31471935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16218529 PAW double counting = 64064.74211269 -62443.71013461 entropy T*S EENTRO = -0.00158856 eigenvalues EBANDS = -2502.61408361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31871411 eV energy without entropy = -409.31712555 energy(sigma->0) = -409.31818459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4048 total energy-change (2. order) :-0.7997805E-04 (-0.1442097E-06) number of electron 674.0000010 magnetization -0.0057235 augmentation part 200.3520783 magnetization -0.0048148 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.256675 electrons x Angstroem Tr[quadrupol] -14373.872741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001927 eV added-field ion interaction -2.169972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10414E-02 rms(broyden)= 0.10409E-02 rms(prec ) = 0.15470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 11.2137 8.8568 4.1519 2.3722 2.3722 2.1117 1.9893 1.1242 1.1242 1.2241 1.0307 1.0307 0.7707 0.7707 0.7776 0.6945 0.6945 0.6984 0.6984 0.5984 0.0557 0.4999 0.4001 0.3758 0.3528 0.1653 0.1678 0.1746 0.1885 0.1859 0.3256 0.3155 0.3029 0.2798 0.2857 0.2319 0.2587 0.2515 0.2443 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48041573 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403731.38181715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16210989 PAW double counting = 64064.69418739 -62443.66214327 entropy T*S EENTRO = -0.00158779 eigenvalues EBANDS = -2507.91392093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31879409 eV energy without entropy = -409.31720630 energy(sigma->0) = -409.31826482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5085 total energy-change (2. order) :-0.1279984E-03 (-0.1701163E-06) number of electron 674.0000010 magnetization -0.0017353 augmentation part 200.3519738 magnetization -0.0000049 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.257693 electrons x Angstroem Tr[quadrupol] -14373.994424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001943 eV added-field ion interaction 0.127989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92408E-03 rms(broyden)= 0.92347E-03 rms(prec ) = 0.12702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 11.1819 8.9137 4.1387 2.4642 2.4642 2.0091 2.0091 1.1603 1.1603 1.2130 1.2130 0.7957 0.7957 1.0139 0.8327 0.8327 0.7082 0.7082 0.6435 0.5897 0.0306 0.5321 0.4817 0.3883 0.3712 0.1654 0.1678 0.1746 0.1831 0.1884 0.3394 0.3238 0.3039 0.3039 0.2858 0.2793 0.2320 0.2583 0.2442 0.2429 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77836130 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403731.44180098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16197864 PAW double counting = 64064.65539552 -62443.62319264 entropy T*S EENTRO = -0.00159236 eigenvalues EBANDS = -2510.15203362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31892208 eV energy without entropy = -409.31732973 energy(sigma->0) = -409.31839130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4340 total energy-change (2. order) :-0.8611800E-04 (-0.1082981E-06) number of electron 674.0000010 magnetization -0.0011449 augmentation part 200.3518949 magnetization -0.0002832 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.258672 electrons x Angstroem Tr[quadrupol] -14374.043082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001957 eV added-field ion interaction 0.900253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11523E-02 rms(broyden)= 0.11519E-02 rms(prec ) = 0.16963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 11.3080 8.9313 4.1400 2.5775 2.5775 2.0168 2.0168 1.1856 1.1856 1.2832 1.2832 1.0555 0.7921 0.7921 0.8645 0.8645 0.6654 0.6654 0.6724 0.6724 0.6018 0.0289 0.4933 0.4037 0.3763 0.3584 0.1654 0.1678 0.1746 0.1806 0.1884 0.3233 0.3146 0.3033 0.2227 0.2872 0.2798 0.2645 0.2566 0.2514 0.2442 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55061025 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403731.59902363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16225708 PAW double counting = 64064.64945744 -62443.61722159 entropy T*S EENTRO = -0.00159301 eigenvalues EBANDS = -2510.76745678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31900820 eV energy without entropy = -409.31741519 energy(sigma->0) = -409.31847720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3874 total energy-change (2. order) :-0.6460721E-04 (-0.7001156E-07) number of electron 674.0000010 magnetization -0.0007849 augmentation part 200.3518658 magnetization -0.0001625 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.259499 electrons x Angstroem Tr[quadrupol] -14374.050211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001970 eV added-field ion interaction 0.903131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13618E-02 rms(broyden)= 0.13615E-02 rms(prec ) = 0.20346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 11.3136 8.9322 4.4470 2.5488 2.5488 2.1082 1.9863 1.1930 1.1930 1.5631 1.3280 0.8016 0.8016 0.9690 0.9690 0.8854 0.7156 0.6890 0.6543 0.6543 0.6033 0.0284 0.4685 0.4685 0.3930 0.3723 0.1654 0.1678 0.1746 0.1800 0.1884 0.2050 0.3405 0.3230 0.3106 0.3022 0.2799 0.2848 0.2569 0.2540 0.2454 0.2430 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55347540 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403731.70571801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16235390 PAW double counting = 64064.59099892 -62443.55867760 entropy T*S EENTRO = -0.00159398 eigenvalues EBANDS = -2510.66387348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31907281 eV energy without entropy = -409.31747883 energy(sigma->0) = -409.31854148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.2483490E-04 (-0.2270430E-07) number of electron 674.0000010 magnetization -0.0018512 augmentation part 200.3518622 magnetization -0.0014493 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.259992 electrons x Angstroem Tr[quadrupol] -14374.018912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001977 eV added-field ion interaction 0.129131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95761E-03 rms(broyden)= 0.95714E-03 rms(prec ) = 0.14371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 11.3196 8.9534 4.8451 2.6167 2.6167 2.2139 1.9845 1.8608 1.2126 1.2126 1.2770 0.8405 0.8405 0.9693 0.9693 0.8762 0.7071 0.7071 0.7521 0.6647 0.0263 0.6095 0.5616 0.4924 0.4443 0.3860 0.3684 0.1654 0.1748 0.1707 0.1683 0.1885 0.1849 0.3367 0.3222 0.3057 0.3005 0.2798 0.2852 0.2581 0.2509 0.2449 0.2429 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77946807 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403731.83520572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16253832 PAW double counting = 64064.53176301 -62443.49937041 entropy T*S EENTRO = -0.00159460 eigenvalues EBANDS = -2509.76065835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31909764 eV energy without entropy = -409.31750304 energy(sigma->0) = -409.31856611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3056 total energy-change (2. order) :-0.3682973E-04 (-0.3035374E-07) number of electron 674.0000010 magnetization -0.0005263 augmentation part 200.3518878 magnetization -0.0000452 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.260718 electrons x Angstroem Tr[quadrupol] -14373.988726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001989 eV added-field ion interaction -0.648389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74868E-03 rms(broyden)= 0.74809E-03 rms(prec ) = 0.11088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 10.7055 9.4112 4.5079 2.5495 2.5495 2.0016 1.8422 1.7242 1.2664 1.0068 1.0068 0.7309 0.7309 0.8574 0.8574 0.7355 0.0153 0.6263 0.5981 0.5310 0.5310 0.4517 0.4517 0.4104 0.1980 0.1833 0.1713 0.1655 0.1682 0.3653 0.3422 0.3267 0.3077 0.3049 0.2817 0.2705 0.2524 0.2412 0.2437 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00193662 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403731.96264008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16259380 PAW double counting = 64064.43102038 -62443.39850266 entropy T*S EENTRO = -0.00159437 eigenvalues EBANDS = -2508.85591019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31913447 eV energy without entropy = -409.31754010 energy(sigma->0) = -409.31860302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3226 total energy-change (2. order) :-0.1553400E-04 (-0.4149397E-07) number of electron 674.0000010 magnetization -0.0000442 augmentation part 200.3519010 magnetization 0.0001573 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.261180 electrons x Angstroem Tr[quadrupol] -14373.955283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001996 eV added-field ion interaction -1.428801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46758E-03 rms(broyden)= 0.46663E-03 rms(prec ) = 0.69444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 10.9463 9.4316 4.7415 2.7958 2.4991 2.1954 1.8948 1.7443 1.2271 1.1546 1.1546 0.7377 0.7377 0.8611 0.8611 0.7836 0.0122 0.6432 0.5468 0.5468 0.5817 0.5817 0.4336 0.4336 0.4046 0.3630 0.1979 0.1654 0.1715 0.1682 0.1817 0.3371 0.3239 0.3067 0.3026 0.2808 0.2704 0.2522 0.2414 0.2436 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22151813 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403732.05037944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16270062 PAW double counting = 64064.41598950 -62443.38355486 entropy T*S EENTRO = -0.00159311 eigenvalues EBANDS = -2507.98779289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31915001 eV energy without entropy = -409.31755689 energy(sigma->0) = -409.31861897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3447 total energy-change (2. order) :-0.1920966E-04 (-0.4916282E-07) number of electron 674.0000010 magnetization 0.0005273 augmentation part 200.3519219 magnetization 0.0005930 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.261680 electrons x Angstroem Tr[quadrupol] -14373.921165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002003 eV added-field ion interaction -2.212286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23458E-03 rms(broyden)= 0.23268E-03 rms(prec ) = 0.33279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 10.9853 9.5405 4.8480 2.9316 2.5054 2.2883 1.8388 1.8388 1.2499 1.2499 1.1728 0.7546 0.7546 0.8679 0.8679 0.8134 0.0117 0.5770 0.5770 0.6443 0.5782 0.5782 0.4321 0.4321 0.4069 0.1655 0.1715 0.1681 0.1816 0.1979 0.3643 0.3378 0.3362 0.3223 0.3071 0.2934 0.2766 0.2685 0.2372 0.2507 0.2442 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.43802554 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403732.11624603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16271547 PAW double counting = 64064.39078162 -62443.35835899 entropy T*S EENTRO = -0.00159275 eigenvalues EBANDS = -2507.13845610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31916922 eV energy without entropy = -409.31757646 energy(sigma->0) = -409.31863830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2797 total energy-change (2. order) :-0.7900395E-05 (-0.1828083E-07) number of electron 674.0000010 magnetization 0.0005273 augmentation part 200.3519219 magnetization 0.0005930 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.261952 electrons x Angstroem Tr[quadrupol] -14373.883937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002007 eV added-field ion interaction -2.996153 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.65415454 Ewald energy TEWEN = 353798.35332873 -Hartree energ DENC = -403732.14471567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16273017 PAW double counting = 64064.38483328 -62443.35237735 entropy T*S EENTRO = -0.00159237 eigenvalues EBANDS = -2506.32617176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31917712 eV energy without entropy = -409.31758475 energy(sigma->0) = -409.31864633 -------------------------------------------------------------------------------------------------------- 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 -73.7889 2 -73.7775 3 -73.7838 4 -73.7945 5 -73.7887 6 -73.7930 7 -73.7888 8 -73.7907 9 -73.7992 10 -73.7798 11 -73.7882 12 -73.7781 13 -73.7938 14 -73.7882 15 -73.7943 16 -73.7836 17 -74.3009 18 -74.3167 19 -74.2927 20 -74.3038 21 -74.2978 22 -74.3109 23 -74.3025 24 -74.3183 25 -74.3014 26 -74.2989 27 -74.3076 28 -74.3006 29 -74.3144 30 -74.3075 31 -74.3100 32 -74.3104 33 -74.3187 34 -74.2995 35 -74.3278 36 -74.3044 37 -74.3004 38 -74.2926 39 -74.3029 40 -74.3052 41 -74.3050 42 -74.3039 43 -74.3075 44 -74.3007 45 -74.3018 46 -74.3053 47 -74.3310 48 -74.2956 49 -73.7972 50 -73.7795 51 -73.8208 52 -73.8012 53 -73.8488 54 -73.7620 55 -73.8073 56 -73.7946 57 -73.7936 58 -73.7914 59 -73.7886 60 -73.8087 61 -73.7953 62 -73.8199 63 -73.7650 64 -73.7905 65 -38.7115 66 -44.9840 67 -40.4717 68 -40.8284 69 -74.9319 70 -76.3731 71 -77.6371 72 -78.1788 73 -95.4527 E-fermi : -0.1380 XC(G=0): -5.1373 alpha+bet : -5.3882 Fermi energy: -0.1379887451 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5819 1.00000 2 -23.1594 1.00000 3 -21.2878 1.00000 4 -20.1682 1.00000 5 -11.0771 1.00000 6 -10.0843 1.00000 7 -9.7337 1.00000 8 -9.4993 1.00000 9 -8.6171 1.00000 10 -8.3785 1.00000 11 -8.1536 1.00000 12 -7.8977 1.00000 13 -7.8972 1.00000 14 -7.8945 1.00000 15 -7.8928 1.00000 16 -7.8921 1.00000 17 -7.8865 1.00000 18 -7.2644 1.00000 19 -7.2127 1.00000 20 -6.9671 1.00000 21 -6.9645 1.00000 22 -6.9617 1.00000 23 -6.8267 1.00000 24 -6.8230 1.00000 25 -6.8226 1.00000 26 -6.8154 1.00000 27 -6.8117 1.00000 28 -6.8075 1.00000 29 -6.8044 1.00000 30 -6.8034 1.00000 31 -6.8010 1.00000 32 -6.5547 1.00000 33 -6.3615 1.00000 34 -6.3596 1.00000 35 -6.3585 1.00000 36 -6.0805 1.00000 37 -6.0649 1.00000 38 -6.0607 1.00000 39 -6.0591 1.00000 40 -6.0570 1.00000 41 -6.0567 1.00000 42 -6.0530 1.00000 43 -6.0514 1.00000 44 -6.0497 1.00000 45 -6.0475 1.00000 46 -6.0473 1.00000 47 -6.0438 1.00000 48 -6.0423 1.00000 49 -6.0373 1.00000 50 -6.0358 1.00000 51 -5.9628 1.00000 52 -5.9557 1.00000 53 -5.9537 1.00000 54 -5.8968 1.00000 55 -5.8933 1.00000 56 -5.8913 1.00000 57 -5.8883 1.00000 58 -5.8863 1.00000 59 -5.8820 1.00000 60 -5.7404 1.00000 61 -5.7292 1.00000 62 -5.7000 1.00000 63 -5.6978 1.00000 64 -5.6968 1.00000 65 -5.6872 1.00000 66 -5.5767 1.00000 67 -5.5755 1.00000 68 -5.5687 1.00000 69 -5.5678 1.00000 70 -5.5643 1.00000 71 -5.5628 1.00000 72 -5.5416 1.00000 73 -5.2779 1.00000 74 -5.2302 1.00000 75 -5.2258 1.00000 76 -5.2222 1.00000 77 -5.2199 1.00000 78 -5.2179 1.00000 79 -5.1968 1.00000 80 -5.1631 1.00000 81 -5.1293 1.00000 82 -5.1161 1.00000 83 -5.0762 1.00000 84 -5.0699 1.00000 85 -5.0658 1.00000 86 -5.0606 1.00000 87 -5.0572 1.00000 88 -5.0541 1.00000 89 -5.0323 1.00000 90 -5.0217 1.00000 91 -5.0185 1.00000 92 -5.0159 1.00000 93 -5.0152 1.00000 94 -5.0143 1.00000 95 -4.9569 1.00000 96 -4.6272 1.00000 97 -4.6211 1.00000 98 -4.6112 1.00000 99 -4.6055 1.00000 100 -4.6022 1.00000 101 -4.5991 1.00000 102 -4.5597 1.00000 103 -4.5572 1.00000 104 -4.5539 1.00000 105 -4.5503 1.00000 106 -4.5491 1.00000 107 -4.5467 1.00000 108 -4.5450 1.00000 109 -4.5433 1.00000 110 -4.5419 1.00000 111 -4.5401 1.00000 112 -4.5340 1.00000 113 -4.5094 1.00000 114 -4.4224 1.00000 115 -4.4177 1.00000 116 -4.4158 1.00000 117 -4.4138 1.00000 118 -4.4107 1.00000 119 -4.4089 1.00000 120 -4.1546 1.00000 121 -4.1330 1.00000 122 -4.1313 1.00000 123 -4.1260 1.00000 124 -4.1229 1.00000 125 -4.1173 1.00000 126 -4.1091 1.00000 127 -4.1082 1.00000 128 -4.1028 1.00000 129 -4.0437 1.00000 130 -4.0409 1.00000 131 -4.0306 1.00000 132 -3.9983 1.00000 133 -3.9816 1.00000 134 -3.9775 1.00000 135 -3.9649 1.00000 136 -3.9629 1.00000 137 -3.9575 1.00000 138 -3.9567 1.00000 139 -3.8366 1.00000 140 -3.8258 1.00000 141 -3.8240 1.00000 142 -3.8222 1.00000 143 -3.8164 1.00000 144 -3.8075 1.00000 145 -3.8033 1.00000 146 -3.8008 1.00000 147 -3.8003 1.00000 148 -3.6897 1.00000 149 -3.6874 1.00000 150 -3.6293 1.00000 151 -3.5959 1.00000 152 -3.5910 1.00000 153 -3.5871 1.00000 154 -3.5823 1.00000 155 -3.5774 1.00000 156 -3.5387 1.00000 157 -3.4975 1.00000 158 -3.4858 1.00000 159 -3.4835 1.00000 160 -3.3410 1.00000 161 -3.3391 1.00000 162 -3.3365 1.00000 163 -3.3331 1.00000 164 -3.3267 1.00000 165 -3.3245 1.00000 166 -3.2696 1.00000 167 -3.2332 1.00000 168 -3.2300 1.00000 169 -3.2291 1.00000 170 -3.2231 1.00000 171 -3.2188 1.00000 172 -3.2124 1.00000 173 -3.2048 1.00000 174 -3.1807 1.00000 175 -3.1607 1.00000 176 -3.1551 1.00000 177 -3.1452 1.00000 178 -3.1448 1.00000 179 -3.1438 1.00000 180 -3.1387 1.00000 181 -3.1366 1.00000 182 -3.1341 1.00000 183 -3.1308 1.00000 184 -3.1280 1.00000 185 -3.1262 1.00000 186 -3.1239 1.00000 187 -3.1206 1.00000 188 -3.1165 1.00000 189 -3.1128 1.00000 190 -3.1087 1.00000 191 -3.1053 1.00000 192 -3.1024 1.00000 193 -3.0944 1.00000 194 -3.0480 1.00000 195 -3.0033 1.00000 196 -2.9977 1.00000 197 -2.9930 1.00000 198 -2.9893 1.00000 199 -2.9780 1.00000 200 -2.9731 1.00000 201 -2.9421 1.00000 202 -2.9338 1.00000 203 -2.9267 1.00000 204 -2.9210 1.00000 205 -2.9138 1.00000 206 -2.8807 1.00000 207 -2.8596 1.00000 208 -2.8426 1.00000 209 -2.8335 1.00000 210 -2.8312 1.00000 211 -2.8146 1.00000 212 -2.8052 1.00000 213 -2.8042 1.00000 214 -2.7941 1.00000 215 -2.6572 1.00000 216 -2.5296 1.00000 217 -2.4358 1.00000 218 -2.4330 1.00000 219 -2.4239 1.00000 220 -2.4217 1.00000 221 -2.4187 1.00000 222 -2.4151 1.00000 223 -2.3737 1.00000 224 -2.3690 1.00000 225 -2.3656 1.00000 226 -2.3627 1.00000 227 -2.3613 1.00000 228 -2.3549 1.00000 229 -2.3097 1.00000 230 -2.3029 1.00000 231 -2.2975 1.00000 232 -2.2491 1.00000 233 -2.2448 1.00000 234 -2.2258 1.00000 235 -2.1633 1.00000 236 -2.1588 1.00000 237 -2.1568 1.00000 238 -2.1520 1.00000 239 -2.1513 1.00000 240 -2.1447 1.00000 241 -2.1176 1.00000 242 -2.0731 1.00000 243 -2.0680 1.00000 244 -2.0610 1.00000 245 -2.0402 1.00000 246 -2.0159 1.00000 247 -1.9740 1.00000 248 -1.7896 1.00000 249 -1.7779 1.00000 250 -1.7687 1.00000 251 -1.7662 1.00000 252 -1.7648 1.00000 253 -1.7601 1.00000 254 -1.7268 1.00000 255 -1.7057 1.00000 256 -1.7039 1.00000 257 -1.6895 1.00000 258 -1.6856 1.00000 259 -1.6820 1.00000 260 -1.6791 1.00000 261 -1.6770 1.00000 262 -1.6570 1.00000 263 -1.6506 1.00000 264 -1.6480 1.00000 265 -1.6443 1.00000 266 -1.6424 1.00000 267 -1.6395 1.00000 268 -1.5536 1.00000 269 -1.4844 1.00000 270 -1.4756 1.00000 271 -1.4717 1.00000 272 -1.4635 1.00000 273 -1.4628 1.00000 274 -1.4607 1.00000 275 -1.4078 1.00000 276 -1.4047 1.00000 277 -1.4039 1.00000 278 -1.4009 1.00000 279 -1.3809 1.00000 280 -1.3604 1.00000 281 -1.3522 1.00000 282 -1.3509 1.00000 283 -1.3459 1.00000 284 -1.3305 1.00000 285 -1.3217 1.00000 286 -1.3153 1.00000 287 -1.3006 1.00000 288 -1.2182 1.00000 289 -1.2019 1.00000 290 -1.1988 1.00000 291 -1.1940 1.00000 292 -1.1861 1.00000 293 -1.1817 1.00000 294 -1.1758 1.00000 295 -1.0813 1.00000 296 -1.0784 1.00000 297 -1.0758 1.00000 298 -0.9009 1.00000 299 -0.8952 1.00000 300 -0.8689 1.00000 301 -0.6785 1.00000 302 -0.6729 1.00000 303 -0.6705 1.00000 304 -0.6696 1.00000 305 -0.6658 1.00000 306 -0.6645 1.00000 307 -0.6057 1.00000 308 -0.6024 1.00000 309 -0.5329 1.00000 310 -0.4765 1.00000 311 -0.4743 1.00000 312 -0.4724 1.00000 313 -0.4650 1.00000 314 -0.4531 1.00000 315 -0.4238 1.00000 316 -0.3598 1.00000 317 -0.3452 1.00000 318 -0.3246 1.00000 319 -0.2710 1.00055 320 -0.2690 1.00067 321 -0.2674 1.00078 322 -0.1652 0.89327 323 -0.1509 0.71007 324 -0.1082 0.08201 325 -0.1070 0.07137 326 -0.1039 0.04649 327 -0.0996 0.01870 328 -0.0956 -0.00126 329 -0.0942 -0.00701 330 -0.0927 -0.01250 331 -0.0910 -0.01783 332 -0.0893 -0.02223 333 -0.0813 -0.03399 334 -0.0784 -0.03528 335 -0.0739 -0.03498 336 -0.0366 -0.00732 337 -0.0356 -0.00683 338 -0.0318 -0.00527 339 0.0944 -0.00000 340 0.1226 -0.00000 341 0.1278 -0.00000 342 0.1301 -0.00000 343 0.1413 -0.00000 344 0.1416 -0.00000 345 0.1445 -0.00000 346 0.1590 -0.00000 347 0.1608 -0.00000 348 0.1623 -0.00000 349 0.1651 -0.00000 350 0.1677 -0.00000 351 0.1710 -0.00000 352 0.1742 -0.00000 353 0.2420 -0.00000 354 0.4471 -0.00000 355 0.4497 -0.00000 356 0.4510 -0.00000 357 0.4750 -0.00000 358 0.4756 -0.00000 359 0.4771 -0.00000 360 0.5062 -0.00000 361 0.7999 -0.00000 362 0.8196 -0.00000 363 0.8492 -0.00000 364 1.7096 0.00000 365 1.9294 0.00000 366 1.9316 0.00000 367 1.9321 0.00000 368 1.9332 0.00000 369 1.9344 0.00000 370 1.9382 0.00000 371 2.2019 0.00000 372 2.2302 0.00000 373 2.2361 0.00000 374 2.2448 0.00000 375 2.2557 0.00000 376 2.2643 0.00000 377 2.2741 0.00000 378 2.2964 0.00000 379 2.3734 0.00000 380 2.4567 0.00000 381 2.4613 0.00000 382 2.4695 0.00000 383 2.4741 0.00000 384 2.4875 0.00000 385 2.5209 0.00000 386 2.5960 0.00000 387 2.6038 0.00000 388 2.6117 0.00000 389 2.9357 0.00000 390 2.9418 0.00000 391 2.9542 0.00000 392 3.3393 0.00000 393 3.5733 0.00000 394 3.5823 0.00000 395 3.5888 0.00000 396 3.6100 0.00000 397 3.6428 0.00000 398 3.7755 0.00000 399 4.4844 0.00000 400 4.5184 0.00000 401 4.5536 0.00000 402 4.6146 0.00000 403 4.6176 0.00000 404 4.6942 0.00000 405 4.8056 0.00000 406 5.1934 0.00000 407 5.3730 0.00000 408 5.3949 0.00000 409 5.4355 0.00000 410 5.4485 0.00000 411 5.4721 0.00000 412 5.4823 0.00000 413 5.4973 0.00000 414 5.6264 0.00000 415 5.8526 0.00000 416 5.8760 0.00000 417 5.8950 0.00000 418 5.9133 0.00000 419 5.9875 0.00000 420 6.0030 0.00000 421 6.0372 0.00000 422 6.0825 0.00000 423 6.1561 0.00000 424 6.2232 0.00000 425 6.2981 0.00000 426 6.3770 0.00000 427 6.4539 0.00000 428 6.4667 0.00000 429 6.4887 0.00000 430 6.5250 0.00000 431 6.6690 0.00000 432 6.7039 0.00000 433 6.7515 0.00000 434 6.7687 0.00000 435 6.7794 0.00000 436 6.8989 0.00000 437 7.0020 0.00000 438 7.0986 0.00000 439 7.1872 0.00000 440 7.1989 0.00000 441 7.2114 0.00000 442 7.2450 0.00000 443 7.2553 0.00000 444 7.2696 0.00000 445 7.3274 0.00000 446 7.3899 0.00000 447 7.4366 0.00000 448 7.4729 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -26.5818 1.00000 2 -23.1593 1.00000 3 -21.2877 1.00000 4 -20.1681 1.00000 5 -11.0770 1.00000 6 -10.0839 1.00000 7 -9.5018 1.00000 8 -9.4880 1.00000 9 -8.8108 1.00000 10 -8.6170 1.00000 11 -8.2057 1.00000 12 -8.1997 1.00000 13 -8.1693 1.00000 14 -8.1158 1.00000 15 -7.4963 1.00000 16 -7.3111 1.00000 17 -7.3079 1.00000 18 -7.1813 1.00000 19 -7.0212 1.00000 20 -6.9832 1.00000 21 -6.9749 1.00000 22 -6.9701 1.00000 23 -6.9674 1.00000 24 -6.7952 1.00000 25 -6.7920 1.00000 26 -6.7387 1.00000 27 -6.6373 1.00000 28 -6.6365 1.00000 29 -6.6022 1.00000 30 -6.5723 1.00000 31 -6.5683 1.00000 32 -6.5547 1.00000 33 -6.4697 1.00000 34 -6.4644 1.00000 35 -6.4371 1.00000 36 -6.3553 1.00000 37 -6.3521 1.00000 38 -6.3477 1.00000 39 -6.2469 1.00000 40 -6.2366 1.00000 41 -6.2342 1.00000 42 -6.2102 1.00000 43 -6.2057 1.00000 44 -6.1014 1.00000 45 -6.0951 1.00000 46 -6.0859 1.00000 47 -6.0491 1.00000 48 -5.9998 1.00000 49 -5.9921 1.00000 50 -5.9243 1.00000 51 -5.9219 1.00000 52 -5.9010 1.00000 53 -5.8953 1.00000 54 -5.8765 1.00000 55 -5.8747 1.00000 56 -5.8629 1.00000 57 -5.8508 1.00000 58 -5.8413 1.00000 59 -5.8347 1.00000 60 -5.8301 1.00000 61 -5.8232 1.00000 62 -5.8182 1.00000 63 -5.8125 1.00000 64 -5.7444 1.00000 65 -5.7381 1.00000 66 -5.6665 1.00000 67 -5.6628 1.00000 68 -5.6260 1.00000 69 -5.5910 1.00000 70 -5.5725 1.00000 71 -5.5377 1.00000 72 -5.4924 1.00000 73 -5.4841 1.00000 74 -5.4768 1.00000 75 -5.4734 1.00000 76 -5.4064 1.00000 77 -5.4045 1.00000 78 -5.2928 1.00000 79 -5.2858 1.00000 80 -5.2318 1.00000 81 -5.1855 1.00000 82 -5.1695 1.00000 83 -5.1370 1.00000 84 -5.1064 1.00000 85 -5.1055 1.00000 86 -5.0547 1.00000 87 -5.0455 1.00000 88 -5.0030 1.00000 89 -4.9574 1.00000 90 -4.9467 1.00000 91 -4.9334 1.00000 92 -4.9234 1.00000 93 -4.8901 1.00000 94 -4.8839 1.00000 95 -4.8627 1.00000 96 -4.8454 1.00000 97 -4.8169 1.00000 98 -4.7657 1.00000 99 -4.7607 1.00000 100 -4.7056 1.00000 101 -4.6976 1.00000 102 -4.6614 1.00000 103 -4.6561 1.00000 104 -4.6321 1.00000 105 -4.6252 1.00000 106 -4.6191 1.00000 107 -4.5877 1.00000 108 -4.5832 1.00000 109 -4.5071 1.00000 110 -4.5051 1.00000 111 -4.4754 1.00000 112 -4.4594 1.00000 113 -4.4405 1.00000 114 -4.4347 1.00000 115 -4.3877 1.00000 116 -4.3861 1.00000 117 -4.3489 1.00000 118 -4.2513 1.00000 119 -4.2485 1.00000 120 -4.2360 1.00000 121 -4.2090 1.00000 122 -4.2018 1.00000 123 -4.1424 1.00000 124 -4.1356 1.00000 125 -4.0611 1.00000 126 -4.0519 1.00000 127 -4.0477 1.00000 128 -4.0378 1.00000 129 -4.0096 1.00000 130 -4.0055 1.00000 131 -3.9588 1.00000 132 -3.9479 1.00000 133 -3.9375 1.00000 134 -3.9356 1.00000 135 -3.9254 1.00000 136 -3.8969 1.00000 137 -3.8704 1.00000 138 -3.8649 1.00000 139 -3.8413 1.00000 140 -3.8389 1.00000 141 -3.8180 1.00000 142 -3.8126 1.00000 143 -3.7823 1.00000 144 -3.7543 1.00000 145 -3.7507 1.00000 146 -3.6656 1.00000 147 -3.6555 1.00000 148 -3.6433 1.00000 149 -3.6364 1.00000 150 -3.6293 1.00000 151 -3.6191 1.00000 152 -3.5980 1.00000 153 -3.5927 1.00000 154 -3.5508 1.00000 155 -3.5475 1.00000 156 -3.5327 1.00000 157 -3.5132 1.00000 158 -3.5035 1.00000 159 -3.4813 1.00000 160 -3.4720 1.00000 161 -3.4327 1.00000 162 -3.4289 1.00000 163 -3.4249 1.00000 164 -3.4207 1.00000 165 -3.4123 1.00000 166 -3.3980 1.00000 167 -3.3778 1.00000 168 -3.3655 1.00000 169 -3.3573 1.00000 170 -3.3148 1.00000 171 -3.3116 1.00000 172 -3.2968 1.00000 173 -3.2821 1.00000 174 -3.2722 1.00000 175 -3.2636 1.00000 176 -3.2530 1.00000 177 -3.2450 1.00000 178 -3.2282 1.00000 179 -3.2232 1.00000 180 -3.2119 1.00000 181 -3.1753 1.00000 182 -3.1608 1.00000 183 -3.1446 1.00000 184 -3.1239 1.00000 185 -3.1170 1.00000 186 -3.1053 1.00000 187 -3.0991 1.00000 188 -3.0889 1.00000 189 -3.0747 1.00000 190 -3.0709 1.00000 191 -3.0642 1.00000 192 -3.0611 1.00000 193 -3.0473 1.00000 194 -3.0371 1.00000 195 -3.0290 1.00000 196 -3.0218 1.00000 197 -2.9721 1.00000 198 -2.9617 1.00000 199 -2.8922 1.00000 200 -2.8685 1.00000 201 -2.8507 1.00000 202 -2.8271 1.00000 203 -2.7808 1.00000 204 -2.7723 1.00000 205 -2.7624 1.00000 206 -2.7501 1.00000 207 -2.7294 1.00000 208 -2.6757 1.00000 209 -2.6534 1.00000 210 -2.6455 1.00000 211 -2.6381 1.00000 212 -2.6282 1.00000 213 -2.5999 1.00000 214 -2.4893 1.00000 215 -2.4773 1.00000 216 -2.4740 1.00000 217 -2.4703 1.00000 218 -2.4399 1.00000 219 -2.4289 1.00000 220 -2.3275 1.00000 221 -2.3133 1.00000 222 -2.3099 1.00000 223 -2.3065 1.00000 224 -2.3039 1.00000 225 -2.2975 1.00000 226 -2.2923 1.00000 227 -2.2849 1.00000 228 -2.2690 1.00000 229 -2.2664 1.00000 230 -2.2613 1.00000 231 -2.2345 1.00000 232 -2.2173 1.00000 233 -2.1977 1.00000 234 -2.1928 1.00000 235 -2.1738 1.00000 236 -2.1189 1.00000 237 -2.1041 1.00000 238 -2.0922 1.00000 239 -2.0840 1.00000 240 -2.0676 1.00000 241 -2.0486 1.00000 242 -2.0242 1.00000 243 -2.0049 1.00000 244 -1.9605 1.00000 245 -1.9182 1.00000 246 -1.8967 1.00000 247 -1.8761 1.00000 248 -1.8583 1.00000 249 -1.8494 1.00000 250 -1.8297 1.00000 251 -1.8236 1.00000 252 -1.7391 1.00000 253 -1.7333 1.00000 254 -1.7137 1.00000 255 -1.6891 1.00000 256 -1.6396 1.00000 257 -1.6376 1.00000 258 -1.5973 1.00000 259 -1.5357 1.00000 260 -1.5315 1.00000 261 -1.5169 1.00000 262 -1.5035 1.00000 263 -1.4978 1.00000 264 -1.4870 1.00000 265 -1.4768 1.00000 266 -1.4399 1.00000 267 -1.4129 1.00000 268 -1.3576 1.00000 269 -1.3449 1.00000 270 -1.3253 1.00000 271 -1.3197 1.00000 272 -1.3166 1.00000 273 -1.3054 1.00000 274 -1.2703 1.00000 275 -1.2584 1.00000 276 -1.2426 1.00000 277 -1.2381 1.00000 278 -1.2335 1.00000 279 -1.2299 1.00000 280 -1.2221 1.00000 281 -1.2041 1.00000 282 -1.1899 1.00000 283 -1.1654 1.00000 284 -1.1544 1.00000 285 -1.1378 1.00000 286 -1.1152 1.00000 287 -1.1059 1.00000 288 -1.0829 1.00000 289 -1.0696 1.00000 290 -1.0358 1.00000 291 -1.0296 1.00000 292 -0.9854 1.00000 293 -0.9704 1.00000 294 -0.9693 1.00000 295 -0.9654 1.00000 296 -0.9525 1.00000 297 -0.9313 1.00000 298 -0.8082 1.00000 299 -0.8028 1.00000 300 -0.7666 1.00000 301 -0.7571 1.00000 302 -0.7470 1.00000 303 -0.7399 1.00000 304 -0.7174 1.00000 305 -0.6942 1.00000 306 -0.6845 1.00000 307 -0.6374 1.00000 308 -0.6288 1.00000 309 -0.6114 1.00000 310 -0.5742 1.00000 311 -0.5669 1.00000 312 -0.5633 1.00000 313 -0.5563 1.00000 314 -0.5135 1.00000 315 -0.5009 1.00000 316 -0.4970 1.00000 317 -0.4517 1.00000 318 -0.4479 1.00000 319 -0.4427 1.00000 320 -0.4332 1.00000 321 -0.3855 1.00000 322 -0.3807 1.00000 323 -0.3479 1.00000 324 -0.3459 1.00000 325 -0.3251 1.00000 326 -0.3218 1.00000 327 -0.3188 1.00000 328 -0.3044 1.00001 329 -0.3033 1.00002 330 -0.2693 1.00065 331 -0.2647 1.00099 332 -0.2573 1.00190 333 -0.2541 1.00246 334 -0.2507 1.00324 335 -0.2378 1.00810 336 -0.2307 1.01246 337 -0.1485 0.67335 338 -0.1289 0.34972 339 -0.1259 0.30156 340 -0.1220 0.24373 341 -0.0726 -0.03451 342 -0.0682 -0.03194 343 -0.0614 -0.02623 344 -0.0535 -0.01896 345 -0.0527 -0.01828 346 -0.0478 -0.01425 347 -0.0224 -0.00257 348 -0.0196 -0.00205 349 0.1093 -0.00000 350 0.1204 -0.00000 351 0.1400 -0.00000 352 0.1662 -0.00000 353 0.1688 -0.00000 354 0.1970 -0.00000 355 0.2014 -0.00000 356 0.2117 -0.00000 357 0.3899 -0.00000 358 0.5182 -0.00000 359 0.5404 -0.00000 360 0.5415 -0.00000 361 0.6510 -0.00000 362 0.6564 -0.00000 363 0.7211 -0.00000 364 0.7291 -0.00000 365 0.7754 -0.00000 366 1.3052 0.00000 367 1.4496 0.00000 368 1.4816 0.00000 369 1.5501 0.00000 370 1.6198 0.00000 371 1.7219 0.00000 372 1.7602 0.00000 373 1.8401 0.00000 374 1.8491 0.00000 375 1.8979 0.00000 376 1.9761 0.00000 377 2.0542 0.00000 378 2.1734 0.00000 379 2.1893 0.00000 380 2.3572 0.00000 381 2.3720 0.00000 382 2.7740 0.00000 383 2.8438 0.00000 384 2.8589 0.00000 385 2.8912 0.00000 386 3.0209 0.00000 387 3.1328 0.00000 388 3.3795 0.00000 389 3.3957 0.00000 390 3.4146 0.00000 391 3.4361 0.00000 392 3.6053 0.00000 393 3.8642 0.00000 394 3.9343 0.00000 395 4.0720 0.00000 396 4.1042 0.00000 397 4.1644 0.00000 398 4.1725 0.00000 399 4.2691 0.00000 400 4.3266 0.00000 401 4.4007 0.00000 402 4.7897 0.00000 403 5.1246 0.00000 404 5.1309 0.00000 405 5.1852 0.00000 406 5.2891 0.00000 407 5.3227 0.00000 408 5.3550 0.00000 409 5.4660 0.00000 410 5.5027 0.00000 411 5.5580 0.00000 412 5.5691 0.00000 413 5.6029 0.00000 414 5.7380 0.00000 415 5.8184 0.00000 416 5.8233 0.00000 417 5.8657 0.00000 418 5.9099 0.00000 419 5.9630 0.00000 420 6.0162 0.00000 421 6.0508 0.00000 422 6.0594 0.00000 423 6.0681 0.00000 424 6.0719 0.00000 425 6.0962 0.00000 426 6.1538 0.00000 427 6.1592 0.00000 428 6.2213 0.00000 429 6.3530 0.00000 430 6.4146 0.00000 431 6.4585 0.00000 432 6.6524 0.00000 433 6.6892 0.00000 434 6.7666 0.00000 435 6.7942 0.00000 436 6.8226 0.00000 437 6.8334 0.00000 438 6.8514 0.00000 439 6.8641 0.00000 440 6.8898 0.00000 441 6.9293 0.00000 442 6.9488 0.00000 443 7.0198 0.00000 444 7.0373 0.00000 445 7.0613 0.00000 446 7.1248 0.00000 447 7.1884 0.00000 448 7.3606 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -26.5817 1.00000 2 -23.1593 1.00000 3 -21.2878 1.00000 4 -20.1681 1.00000 5 -11.0770 1.00000 6 -10.0839 1.00000 7 -9.4993 1.00000 8 -9.4903 1.00000 9 -8.8108 1.00000 10 -8.6169 1.00000 11 -8.2050 1.00000 12 -8.2009 1.00000 13 -8.1689 1.00000 14 -8.1159 1.00000 15 -7.4961 1.00000 16 -7.3113 1.00000 17 -7.3086 1.00000 18 -7.1799 1.00000 19 -7.0209 1.00000 20 -6.9833 1.00000 21 -6.9740 1.00000 22 -6.9723 1.00000 23 -6.9658 1.00000 24 -6.7954 1.00000 25 -6.7928 1.00000 26 -6.7383 1.00000 27 -6.6374 1.00000 28 -6.6367 1.00000 29 -6.6002 1.00000 30 -6.5725 1.00000 31 -6.5694 1.00000 32 -6.5571 1.00000 33 -6.4692 1.00000 34 -6.4640 1.00000 35 -6.4353 1.00000 36 -6.3547 1.00000 37 -6.3523 1.00000 38 -6.3467 1.00000 39 -6.2484 1.00000 40 -6.2354 1.00000 41 -6.2337 1.00000 42 -6.2089 1.00000 43 -6.2057 1.00000 44 -6.1010 1.00000 45 -6.0950 1.00000 46 -6.0822 1.00000 47 -6.0447 1.00000 48 -6.0019 1.00000 49 -5.9954 1.00000 50 -5.9267 1.00000 51 -5.9239 1.00000 52 -5.9031 1.00000 53 -5.8987 1.00000 54 -5.8813 1.00000 55 -5.8735 1.00000 56 -5.8596 1.00000 57 -5.8488 1.00000 58 -5.8407 1.00000 59 -5.8354 1.00000 60 -5.8303 1.00000 61 -5.8261 1.00000 62 -5.8174 1.00000 63 -5.8125 1.00000 64 -5.7491 1.00000 65 -5.7379 1.00000 66 -5.6671 1.00000 67 -5.6639 1.00000 68 -5.6191 1.00000 69 -5.5929 1.00000 70 -5.5762 1.00000 71 -5.5353 1.00000 72 -5.4925 1.00000 73 -5.4839 1.00000 74 -5.4773 1.00000 75 -5.4749 1.00000 76 -5.4069 1.00000 77 -5.4037 1.00000 78 -5.3049 1.00000 79 -5.2866 1.00000 80 -5.2277 1.00000 81 -5.1926 1.00000 82 -5.1690 1.00000 83 -5.1281 1.00000 84 -5.1059 1.00000 85 -5.0978 1.00000 86 -5.0581 1.00000 87 -5.0477 1.00000 88 -5.0017 1.00000 89 -4.9577 1.00000 90 -4.9498 1.00000 91 -4.9313 1.00000 92 -4.9178 1.00000 93 -4.8875 1.00000 94 -4.8805 1.00000 95 -4.8617 1.00000 96 -4.8542 1.00000 97 -4.8130 1.00000 98 -4.7643 1.00000 99 -4.7587 1.00000 100 -4.7046 1.00000 101 -4.6965 1.00000 102 -4.6594 1.00000 103 -4.6566 1.00000 104 -4.6344 1.00000 105 -4.6233 1.00000 106 -4.6167 1.00000 107 -4.5855 1.00000 108 -4.5830 1.00000 109 -4.5090 1.00000 110 -4.5029 1.00000 111 -4.4704 1.00000 112 -4.4675 1.00000 113 -4.4395 1.00000 114 -4.4288 1.00000 115 -4.3882 1.00000 116 -4.3854 1.00000 117 -4.3501 1.00000 118 -4.2519 1.00000 119 -4.2478 1.00000 120 -4.2394 1.00000 121 -4.2088 1.00000 122 -4.2049 1.00000 123 -4.1445 1.00000 124 -4.1321 1.00000 125 -4.0610 1.00000 126 -4.0527 1.00000 127 -4.0471 1.00000 128 -4.0393 1.00000 129 -4.0188 1.00000 130 -4.0080 1.00000 131 -3.9596 1.00000 132 -3.9505 1.00000 133 -3.9369 1.00000 134 -3.9332 1.00000 135 -3.9248 1.00000 136 -3.8964 1.00000 137 -3.8698 1.00000 138 -3.8642 1.00000 139 -3.8424 1.00000 140 -3.8368 1.00000 141 -3.8168 1.00000 142 -3.8115 1.00000 143 -3.7785 1.00000 144 -3.7546 1.00000 145 -3.7477 1.00000 146 -3.6691 1.00000 147 -3.6562 1.00000 148 -3.6431 1.00000 149 -3.6378 1.00000 150 -3.6303 1.00000 151 -3.6196 1.00000 152 -3.6043 1.00000 153 -3.5945 1.00000 154 -3.5503 1.00000 155 -3.5438 1.00000 156 -3.5275 1.00000 157 -3.5097 1.00000 158 -3.5011 1.00000 159 -3.4818 1.00000 160 -3.4696 1.00000 161 -3.4341 1.00000 162 -3.4291 1.00000 163 -3.4251 1.00000 164 -3.4156 1.00000 165 -3.4100 1.00000 166 -3.3930 1.00000 167 -3.3789 1.00000 168 -3.3644 1.00000 169 -3.3559 1.00000 170 -3.3138 1.00000 171 -3.3073 1.00000 172 -3.2972 1.00000 173 -3.2778 1.00000 174 -3.2681 1.00000 175 -3.2618 1.00000 176 -3.2536 1.00000 177 -3.2410 1.00000 178 -3.2285 1.00000 179 -3.2206 1.00000 180 -3.2116 1.00000 181 -3.1834 1.00000 182 -3.1501 1.00000 183 -3.1426 1.00000 184 -3.1269 1.00000 185 -3.1211 1.00000 186 -3.1063 1.00000 187 -3.1011 1.00000 188 -3.0865 1.00000 189 -3.0818 1.00000 190 -3.0722 1.00000 191 -3.0652 1.00000 192 -3.0641 1.00000 193 -3.0542 1.00000 194 -3.0428 1.00000 195 -3.0297 1.00000 196 -3.0258 1.00000 197 -2.9887 1.00000 198 -2.9631 1.00000 199 -2.8925 1.00000 200 -2.8634 1.00000 201 -2.8487 1.00000 202 -2.8286 1.00000 203 -2.7772 1.00000 204 -2.7738 1.00000 205 -2.7576 1.00000 206 -2.7513 1.00000 207 -2.7270 1.00000 208 -2.6908 1.00000 209 -2.6552 1.00000 210 -2.6451 1.00000 211 -2.6377 1.00000 212 -2.6126 1.00000 213 -2.5937 1.00000 214 -2.4877 1.00000 215 -2.4804 1.00000 216 -2.4731 1.00000 217 -2.4697 1.00000 218 -2.4594 1.00000 219 -2.4271 1.00000 220 -2.3178 1.00000 221 -2.3143 1.00000 222 -2.3100 1.00000 223 -2.3061 1.00000 224 -2.3033 1.00000 225 -2.2990 1.00000 226 -2.2925 1.00000 227 -2.2907 1.00000 228 -2.2703 1.00000 229 -2.2659 1.00000 230 -2.2506 1.00000 231 -2.2312 1.00000 232 -2.2104 1.00000 233 -2.2044 1.00000 234 -2.1954 1.00000 235 -2.1864 1.00000 236 -2.1177 1.00000 237 -2.1018 1.00000 238 -2.0963 1.00000 239 -2.0913 1.00000 240 -2.0813 1.00000 241 -2.0390 1.00000 242 -2.0208 1.00000 243 -1.9970 1.00000 244 -1.9428 1.00000 245 -1.9189 1.00000 246 -1.8949 1.00000 247 -1.8841 1.00000 248 -1.8616 1.00000 249 -1.8447 1.00000 250 -1.8271 1.00000 251 -1.8187 1.00000 252 -1.7416 1.00000 253 -1.7313 1.00000 254 -1.7145 1.00000 255 -1.7063 1.00000 256 -1.6418 1.00000 257 -1.6376 1.00000 258 -1.5913 1.00000 259 -1.5398 1.00000 260 -1.5324 1.00000 261 -1.5238 1.00000 262 -1.5052 1.00000 263 -1.4973 1.00000 264 -1.4849 1.00000 265 -1.4688 1.00000 266 -1.4412 1.00000 267 -1.4236 1.00000 268 -1.3612 1.00000 269 -1.3310 1.00000 270 -1.3227 1.00000 271 -1.3189 1.00000 272 -1.3123 1.00000 273 -1.3014 1.00000 274 -1.2727 1.00000 275 -1.2572 1.00000 276 -1.2430 1.00000 277 -1.2389 1.00000 278 -1.2357 1.00000 279 -1.2317 1.00000 280 -1.2182 1.00000 281 -1.2024 1.00000 282 -1.1920 1.00000 283 -1.1662 1.00000 284 -1.1635 1.00000 285 -1.1381 1.00000 286 -1.1155 1.00000 287 -1.1066 1.00000 288 -1.0848 1.00000 289 -1.0711 1.00000 290 -1.0359 1.00000 291 -1.0301 1.00000 292 -0.9885 1.00000 293 -0.9705 1.00000 294 -0.9662 1.00000 295 -0.9591 1.00000 296 -0.9554 1.00000 297 -0.9309 1.00000 298 -0.8097 1.00000 299 -0.8045 1.00000 300 -0.7706 1.00000 301 -0.7550 1.00000 302 -0.7459 1.00000 303 -0.7408 1.00000 304 -0.6983 1.00000 305 -0.6923 1.00000 306 -0.6875 1.00000 307 -0.6381 1.00000 308 -0.6287 1.00000 309 -0.6127 1.00000 310 -0.5802 1.00000 311 -0.5671 1.00000 312 -0.5629 1.00000 313 -0.5470 1.00000 314 -0.5138 1.00000 315 -0.5008 1.00000 316 -0.4972 1.00000 317 -0.4521 1.00000 318 -0.4477 1.00000 319 -0.4422 1.00000 320 -0.4325 1.00000 321 -0.3897 1.00000 322 -0.3827 1.00000 323 -0.3498 1.00000 324 -0.3444 1.00000 325 -0.3250 1.00000 326 -0.3205 1.00000 327 -0.3175 1.00000 328 -0.3045 1.00001 329 -0.3013 1.00002 330 -0.2701 1.00060 331 -0.2641 1.00105 332 -0.2588 1.00167 333 -0.2544 1.00242 334 -0.2517 1.00300 335 -0.2417 1.00625 336 -0.2272 1.01503 337 -0.1515 0.71956 338 -0.1308 0.37909 339 -0.1269 0.31755 340 -0.1217 0.23991 341 -0.0746 -0.03520 342 -0.0682 -0.03192 343 -0.0620 -0.02676 344 -0.0559 -0.02115 345 -0.0543 -0.01966 346 -0.0477 -0.01421 347 -0.0220 -0.00248 348 -0.0198 -0.00208 349 0.0929 -0.00000 350 0.1343 -0.00000 351 0.1411 -0.00000 352 0.1696 -0.00000 353 0.1723 -0.00000 354 0.1983 -0.00000 355 0.2028 -0.00000 356 0.2123 -0.00000 357 0.3956 -0.00000 358 0.5186 -0.00000 359 0.5395 -0.00000 360 0.5424 -0.00000 361 0.6310 -0.00000 362 0.6730 -0.00000 363 0.7211 -0.00000 364 0.7322 -0.00000 365 0.7850 -0.00000 366 1.3084 0.00000 367 1.4503 0.00000 368 1.4824 0.00000 369 1.5313 0.00000 370 1.6365 0.00000 371 1.7149 0.00000 372 1.7750 0.00000 373 1.8374 0.00000 374 1.8487 0.00000 375 1.8668 0.00000 376 1.9903 0.00000 377 2.0492 0.00000 378 2.1742 0.00000 379 2.1878 0.00000 380 2.3603 0.00000 381 2.3690 0.00000 382 2.7700 0.00000 383 2.8525 0.00000 384 2.8618 0.00000 385 2.8909 0.00000 386 3.0281 0.00000 387 3.1250 0.00000 388 3.3742 0.00000 389 3.3966 0.00000 390 3.4056 0.00000 391 3.4520 0.00000 392 3.5935 0.00000 393 3.8889 0.00000 394 3.9035 0.00000 395 4.0612 0.00000 396 4.1179 0.00000 397 4.1642 0.00000 398 4.1833 0.00000 399 4.2765 0.00000 400 4.3410 0.00000 401 4.3833 0.00000 402 4.7594 0.00000 403 5.1239 0.00000 404 5.1317 0.00000 405 5.2275 0.00000 406 5.3068 0.00000 407 5.3389 0.00000 408 5.3887 0.00000 409 5.4680 0.00000 410 5.5294 0.00000 411 5.5431 0.00000 412 5.5643 0.00000 413 5.6124 0.00000 414 5.6703 0.00000 415 5.8068 0.00000 416 5.8191 0.00000 417 5.8658 0.00000 418 5.9042 0.00000 419 5.9380 0.00000 420 6.0087 0.00000 421 6.0498 0.00000 422 6.0581 0.00000 423 6.0653 0.00000 424 6.0677 0.00000 425 6.0784 0.00000 426 6.1532 0.00000 427 6.1699 0.00000 428 6.2638 0.00000 429 6.3448 0.00000 430 6.4111 0.00000 431 6.4629 0.00000 432 6.6212 0.00000 433 6.6860 0.00000 434 6.7696 0.00000 435 6.7940 0.00000 436 6.8159 0.00000 437 6.8387 0.00000 438 6.8629 0.00000 439 6.8707 0.00000 440 6.8875 0.00000 441 6.9365 0.00000 442 6.9458 0.00000 443 7.0097 0.00000 444 7.0317 0.00000 445 7.1020 0.00000 446 7.1845 0.00000 447 7.2078 0.00000 448 7.2900 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -26.5818 1.00000 2 -23.1593 1.00000 3 -21.2877 1.00000 4 -20.1681 1.00000 5 -11.0770 1.00000 6 -10.0840 1.00000 7 -9.5015 1.00000 8 -9.4883 1.00000 9 -8.8113 1.00000 10 -8.6169 1.00000 11 -8.2027 1.00000 12 -8.1981 1.00000 13 -8.1739 1.00000 14 -8.1147 1.00000 15 -7.4957 1.00000 16 -7.3097 1.00000 17 -7.3071 1.00000 18 -7.1847 1.00000 19 -7.0207 1.00000 20 -6.9839 1.00000 21 -6.9774 1.00000 22 -6.9727 1.00000 23 -6.9668 1.00000 24 -6.7939 1.00000 25 -6.7913 1.00000 26 -6.7386 1.00000 27 -6.6375 1.00000 28 -6.6364 1.00000 29 -6.6007 1.00000 30 -6.5716 1.00000 31 -6.5669 1.00000 32 -6.5550 1.00000 33 -6.4693 1.00000 34 -6.4672 1.00000 35 -6.4365 1.00000 36 -6.3550 1.00000 37 -6.3533 1.00000 38 -6.3489 1.00000 39 -6.2456 1.00000 40 -6.2378 1.00000 41 -6.2346 1.00000 42 -6.2092 1.00000 43 -6.2067 1.00000 44 -6.1008 1.00000 45 -6.0983 1.00000 46 -6.0827 1.00000 47 -6.0442 1.00000 48 -6.0048 1.00000 49 -5.9901 1.00000 50 -5.9208 1.00000 51 -5.9194 1.00000 52 -5.9033 1.00000 53 -5.8942 1.00000 54 -5.8800 1.00000 55 -5.8751 1.00000 56 -5.8575 1.00000 57 -5.8500 1.00000 58 -5.8388 1.00000 59 -5.8317 1.00000 60 -5.8303 1.00000 61 -5.8237 1.00000 62 -5.8180 1.00000 63 -5.8139 1.00000 64 -5.7473 1.00000 65 -5.7396 1.00000 66 -5.6671 1.00000 67 -5.6635 1.00000 68 -5.6174 1.00000 69 -5.5966 1.00000 70 -5.5728 1.00000 71 -5.5372 1.00000 72 -5.4893 1.00000 73 -5.4856 1.00000 74 -5.4776 1.00000 75 -5.4727 1.00000 76 -5.4097 1.00000 77 -5.4060 1.00000 78 -5.3026 1.00000 79 -5.2838 1.00000 80 -5.2353 1.00000 81 -5.1933 1.00000 82 -5.1655 1.00000 83 -5.1282 1.00000 84 -5.1087 1.00000 85 -5.0939 1.00000 86 -5.0567 1.00000 87 -5.0459 1.00000 88 -5.0063 1.00000 89 -4.9568 1.00000 90 -4.9450 1.00000 91 -4.9355 1.00000 92 -4.9176 1.00000 93 -4.8908 1.00000 94 -4.8834 1.00000 95 -4.8609 1.00000 96 -4.8505 1.00000 97 -4.8199 1.00000 98 -4.7657 1.00000 99 -4.7586 1.00000 100 -4.7052 1.00000 101 -4.6945 1.00000 102 -4.6597 1.00000 103 -4.6528 1.00000 104 -4.6302 1.00000 105 -4.6238 1.00000 106 -4.6181 1.00000 107 -4.5892 1.00000 108 -4.5873 1.00000 109 -4.5094 1.00000 110 -4.5007 1.00000 111 -4.4776 1.00000 112 -4.4691 1.00000 113 -4.4387 1.00000 114 -4.4260 1.00000 115 -4.3886 1.00000 116 -4.3862 1.00000 117 -4.3487 1.00000 118 -4.2571 1.00000 119 -4.2517 1.00000 120 -4.2463 1.00000 121 -4.2064 1.00000 122 -4.2012 1.00000 123 -4.1352 1.00000 124 -4.1224 1.00000 125 -4.0645 1.00000 126 -4.0475 1.00000 127 -4.0441 1.00000 128 -4.0339 1.00000 129 -4.0114 1.00000 130 -4.0073 1.00000 131 -3.9630 1.00000 132 -3.9427 1.00000 133 -3.9366 1.00000 134 -3.9251 1.00000 135 -3.9189 1.00000 136 -3.8827 1.00000 137 -3.8729 1.00000 138 -3.8669 1.00000 139 -3.8532 1.00000 140 -3.8452 1.00000 141 -3.8250 1.00000 142 -3.8187 1.00000 143 -3.7831 1.00000 144 -3.7643 1.00000 145 -3.7461 1.00000 146 -3.6632 1.00000 147 -3.6439 1.00000 148 -3.6400 1.00000 149 -3.6320 1.00000 150 -3.6283 1.00000 151 -3.6184 1.00000 152 -3.5985 1.00000 153 -3.5748 1.00000 154 -3.5483 1.00000 155 -3.5473 1.00000 156 -3.5279 1.00000 157 -3.5175 1.00000 158 -3.5112 1.00000 159 -3.4822 1.00000 160 -3.4711 1.00000 161 -3.4432 1.00000 162 -3.4408 1.00000 163 -3.4297 1.00000 164 -3.4259 1.00000 165 -3.4184 1.00000 166 -3.3971 1.00000 167 -3.3889 1.00000 168 -3.3816 1.00000 169 -3.3650 1.00000 170 -3.3206 1.00000 171 -3.3096 1.00000 172 -3.2951 1.00000 173 -3.2879 1.00000 174 -3.2821 1.00000 175 -3.2749 1.00000 176 -3.2584 1.00000 177 -3.2540 1.00000 178 -3.2325 1.00000 179 -3.2248 1.00000 180 -3.2196 1.00000 181 -3.1758 1.00000 182 -3.1580 1.00000 183 -3.1455 1.00000 184 -3.1240 1.00000 185 -3.1188 1.00000 186 -3.1051 1.00000 187 -3.0988 1.00000 188 -3.0720 1.00000 189 -3.0703 1.00000 190 -3.0666 1.00000 191 -3.0579 1.00000 192 -3.0430 1.00000 193 -3.0392 1.00000 194 -3.0379 1.00000 195 -3.0321 1.00000 196 -3.0217 1.00000 197 -2.9702 1.00000 198 -2.9598 1.00000 199 -2.8931 1.00000 200 -2.8675 1.00000 201 -2.8646 1.00000 202 -2.7965 1.00000 203 -2.7765 1.00000 204 -2.7731 1.00000 205 -2.7576 1.00000 206 -2.7511 1.00000 207 -2.7169 1.00000 208 -2.6784 1.00000 209 -2.6552 1.00000 210 -2.6516 1.00000 211 -2.6417 1.00000 212 -2.6217 1.00000 213 -2.6050 1.00000 214 -2.4886 1.00000 215 -2.4842 1.00000 216 -2.4731 1.00000 217 -2.4698 1.00000 218 -2.4521 1.00000 219 -2.4270 1.00000 220 -2.3257 1.00000 221 -2.3140 1.00000 222 -2.3127 1.00000 223 -2.3101 1.00000 224 -2.3016 1.00000 225 -2.2992 1.00000 226 -2.2905 1.00000 227 -2.2845 1.00000 228 -2.2783 1.00000 229 -2.2718 1.00000 230 -2.2511 1.00000 231 -2.2327 1.00000 232 -2.2075 1.00000 233 -2.1991 1.00000 234 -2.1902 1.00000 235 -2.1801 1.00000 236 -2.1195 1.00000 237 -2.1066 1.00000 238 -2.0907 1.00000 239 -2.0836 1.00000 240 -2.0695 1.00000 241 -2.0399 1.00000 242 -2.0207 1.00000 243 -1.9984 1.00000 244 -1.9461 1.00000 245 -1.9240 1.00000 246 -1.8942 1.00000 247 -1.8905 1.00000 248 -1.8472 1.00000 249 -1.8420 1.00000 250 -1.8355 1.00000 251 -1.8194 1.00000 252 -1.7414 1.00000 253 -1.7328 1.00000 254 -1.7158 1.00000 255 -1.7041 1.00000 256 -1.6379 1.00000 257 -1.6346 1.00000 258 -1.5876 1.00000 259 -1.5422 1.00000 260 -1.5373 1.00000 261 -1.5209 1.00000 262 -1.5060 1.00000 263 -1.5037 1.00000 264 -1.4866 1.00000 265 -1.4638 1.00000 266 -1.4428 1.00000 267 -1.4240 1.00000 268 -1.3554 1.00000 269 -1.3370 1.00000 270 -1.3274 1.00000 271 -1.3218 1.00000 272 -1.3178 1.00000 273 -1.3096 1.00000 274 -1.2665 1.00000 275 -1.2633 1.00000 276 -1.2476 1.00000 277 -1.2385 1.00000 278 -1.2332 1.00000 279 -1.2231 1.00000 280 -1.2184 1.00000 281 -1.2005 1.00000 282 -1.1853 1.00000 283 -1.1714 1.00000 284 -1.1582 1.00000 285 -1.1383 1.00000 286 -1.1196 1.00000 287 -1.1034 1.00000 288 -1.0852 1.00000 289 -1.0641 1.00000 290 -1.0325 1.00000 291 -1.0304 1.00000 292 -0.9805 1.00000 293 -0.9743 1.00000 294 -0.9683 1.00000 295 -0.9557 1.00000 296 -0.9476 1.00000 297 -0.9399 1.00000 298 -0.8075 1.00000 299 -0.8034 1.00000 300 -0.7809 1.00000 301 -0.7568 1.00000 302 -0.7482 1.00000 303 -0.7416 1.00000 304 -0.7061 1.00000 305 -0.6961 1.00000 306 -0.6842 1.00000 307 -0.6407 1.00000 308 -0.6302 1.00000 309 -0.6088 1.00000 310 -0.5761 1.00000 311 -0.5664 1.00000 312 -0.5641 1.00000 313 -0.5473 1.00000 314 -0.5146 1.00000 315 -0.5011 1.00000 316 -0.4969 1.00000 317 -0.4516 1.00000 318 -0.4466 1.00000 319 -0.4431 1.00000 320 -0.4340 1.00000 321 -0.3919 1.00000 322 -0.3828 1.00000 323 -0.3487 1.00000 324 -0.3459 1.00000 325 -0.3254 1.00000 326 -0.3243 1.00000 327 -0.3177 1.00000 328 -0.3113 1.00001 329 -0.3006 1.00002 330 -0.2678 1.00074 331 -0.2648 1.00098 332 -0.2571 1.00193 333 -0.2539 1.00250 334 -0.2424 1.00595 335 -0.2349 1.00974 336 -0.2264 1.01568 337 -0.1414 0.55830 338 -0.1255 0.29606 339 -0.1228 0.25499 340 -0.1157 0.16157 341 -0.0691 -0.03257 342 -0.0633 -0.02795 343 -0.0561 -0.02130 344 -0.0535 -0.01904 345 -0.0507 -0.01663 346 -0.0482 -0.01456 347 -0.0219 -0.00248 348 -0.0195 -0.00203 349 0.1069 -0.00000 350 0.1275 -0.00000 351 0.1405 -0.00000 352 0.1596 -0.00000 353 0.1609 -0.00000 354 0.1940 -0.00000 355 0.1990 -0.00000 356 0.2118 -0.00000 357 0.3890 -0.00000 358 0.5239 -0.00000 359 0.5403 -0.00000 360 0.5408 -0.00000 361 0.6367 -0.00000 362 0.6623 -0.00000 363 0.7237 -0.00000 364 0.7292 -0.00000 365 0.7785 -0.00000 366 1.3045 0.00000 367 1.4621 0.00000 368 1.4864 0.00000 369 1.5063 0.00000 370 1.6419 0.00000 371 1.7234 0.00000 372 1.7762 0.00000 373 1.8449 0.00000 374 1.8491 0.00000 375 1.8983 0.00000 376 1.9885 0.00000 377 2.0382 0.00000 378 2.1709 0.00000 379 2.1746 0.00000 380 2.3517 0.00000 381 2.3611 0.00000 382 2.7783 0.00000 383 2.8476 0.00000 384 2.8610 0.00000 385 2.8782 0.00000 386 3.0206 0.00000 387 3.1322 0.00000 388 3.3641 0.00000 389 3.3989 0.00000 390 3.4026 0.00000 391 3.4455 0.00000 392 3.6054 0.00000 393 3.8696 0.00000 394 3.9052 0.00000 395 4.0480 0.00000 396 4.1072 0.00000 397 4.1652 0.00000 398 4.1749 0.00000 399 4.2884 0.00000 400 4.3450 0.00000 401 4.3996 0.00000 402 4.7862 0.00000 403 5.1217 0.00000 404 5.1312 0.00000 405 5.1517 0.00000 406 5.2999 0.00000 407 5.3364 0.00000 408 5.3598 0.00000 409 5.4838 0.00000 410 5.5136 0.00000 411 5.5552 0.00000 412 5.5790 0.00000 413 5.6277 0.00000 414 5.7892 0.00000 415 5.8201 0.00000 416 5.8380 0.00000 417 5.8753 0.00000 418 5.9158 0.00000 419 5.9408 0.00000 420 6.0081 0.00000 421 6.0343 0.00000 422 6.0554 0.00000 423 6.0618 0.00000 424 6.0746 0.00000 425 6.0772 0.00000 426 6.1362 0.00000 427 6.1724 0.00000 428 6.2509 0.00000 429 6.3229 0.00000 430 6.4072 0.00000 431 6.5027 0.00000 432 6.6045 0.00000 433 6.6929 0.00000 434 6.7525 0.00000 435 6.7948 0.00000 436 6.8176 0.00000 437 6.8256 0.00000 438 6.8431 0.00000 439 6.8660 0.00000 440 6.8793 0.00000 441 6.9369 0.00000 442 6.9569 0.00000 443 6.9886 0.00000 444 7.0340 0.00000 445 7.0744 0.00000 446 7.1816 0.00000 447 7.2467 0.00000 448 7.3814 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -26.5818 1.00000 2 -23.1593 1.00000 3 -21.2879 1.00000 4 -20.1682 1.00000 5 -11.0771 1.00000 6 -10.0838 1.00000 7 -9.4996 1.00000 8 -9.0314 1.00000 9 -9.0255 1.00000 10 -9.0202 1.00000 11 -8.6170 1.00000 12 -8.1586 1.00000 13 -7.6922 1.00000 14 -7.6859 1.00000 15 -7.6845 1.00000 16 -7.3285 1.00000 17 -7.3266 1.00000 18 -7.3238 1.00000 19 -6.8657 1.00000 20 -6.8574 1.00000 21 -6.8536 1.00000 22 -6.8482 1.00000 23 -6.8462 1.00000 24 -6.8449 1.00000 25 -6.5931 1.00000 26 -6.5820 1.00000 27 -6.5779 1.00000 28 -6.5617 1.00000 29 -6.5550 1.00000 30 -6.5521 1.00000 31 -6.5447 1.00000 32 -6.4967 1.00000 33 -6.4933 1.00000 34 -6.4892 1.00000 35 -6.4870 1.00000 36 -6.4842 1.00000 37 -6.4816 1.00000 38 -6.3563 1.00000 39 -6.3500 1.00000 40 -6.3457 1.00000 41 -6.3405 1.00000 42 -6.3382 1.00000 43 -6.3334 1.00000 44 -6.2923 1.00000 45 -6.2890 1.00000 46 -6.2834 1.00000 47 -6.0480 1.00000 48 -6.0467 1.00000 49 -6.0436 1.00000 50 -6.0425 1.00000 51 -6.0403 1.00000 52 -6.0382 1.00000 53 -5.9253 1.00000 54 -5.9177 1.00000 55 -5.9142 1.00000 56 -5.8714 1.00000 57 -5.8528 1.00000 58 -5.8515 1.00000 59 -5.8492 1.00000 60 -5.8460 1.00000 61 -5.8437 1.00000 62 -5.6345 1.00000 63 -5.5675 1.00000 64 -5.5622 1.00000 65 -5.5586 1.00000 66 -5.5492 1.00000 67 -5.5471 1.00000 68 -5.5441 1.00000 69 -5.5404 1.00000 70 -5.5346 1.00000 71 -5.5282 1.00000 72 -5.5087 1.00000 73 -5.5032 1.00000 74 -5.4833 1.00000 75 -5.4233 1.00000 76 -5.4124 1.00000 77 -5.4063 1.00000 78 -5.3980 1.00000 79 -5.3967 1.00000 80 -5.3925 1.00000 81 -5.2935 1.00000 82 -5.2828 1.00000 83 -5.2763 1.00000 84 -5.2102 1.00000 85 -5.1288 1.00000 86 -5.0600 1.00000 87 -5.0583 1.00000 88 -5.0358 1.00000 89 -4.9335 1.00000 90 -4.9325 1.00000 91 -4.9283 1.00000 92 -4.9247 1.00000 93 -4.9228 1.00000 94 -4.9095 1.00000 95 -4.9028 1.00000 96 -4.9011 1.00000 97 -4.8932 1.00000 98 -4.8895 1.00000 99 -4.8427 1.00000 100 -4.7823 1.00000 101 -4.7803 1.00000 102 -4.7774 1.00000 103 -4.6719 1.00000 104 -4.5950 1.00000 105 -4.5915 1.00000 106 -4.5788 1.00000 107 -4.5744 1.00000 108 -4.5705 1.00000 109 -4.5665 1.00000 110 -4.5497 1.00000 111 -4.4350 1.00000 112 -4.4323 1.00000 113 -4.4280 1.00000 114 -4.3204 1.00000 115 -4.3146 1.00000 116 -4.2968 1.00000 117 -4.2175 1.00000 118 -4.2132 1.00000 119 -4.2080 1.00000 120 -4.2032 1.00000 121 -4.1989 1.00000 122 -4.1960 1.00000 123 -4.1900 1.00000 124 -4.1881 1.00000 125 -4.1845 1.00000 126 -4.1807 1.00000 127 -4.1768 1.00000 128 -4.1605 1.00000 129 -3.9261 1.00000 130 -3.9133 1.00000 131 -3.9061 1.00000 132 -3.8994 1.00000 133 -3.8834 1.00000 134 -3.8742 1.00000 135 -3.8708 1.00000 136 -3.8695 1.00000 137 -3.8497 1.00000 138 -3.8195 1.00000 139 -3.8125 1.00000 140 -3.7557 1.00000 141 -3.7436 1.00000 142 -3.7397 1.00000 143 -3.7291 1.00000 144 -3.7229 1.00000 145 -3.7110 1.00000 146 -3.6851 1.00000 147 -3.6471 1.00000 148 -3.6338 1.00000 149 -3.6285 1.00000 150 -3.6238 1.00000 151 -3.6202 1.00000 152 -3.6145 1.00000 153 -3.6097 1.00000 154 -3.5919 1.00000 155 -3.5751 1.00000 156 -3.5627 1.00000 157 -3.5593 1.00000 158 -3.5505 1.00000 159 -3.5394 1.00000 160 -3.5234 1.00000 161 -3.5096 1.00000 162 -3.4826 1.00000 163 -3.4764 1.00000 164 -3.4490 1.00000 165 -3.4239 1.00000 166 -3.4202 1.00000 167 -3.3801 1.00000 168 -3.3446 1.00000 169 -3.3439 1.00000 170 -3.3410 1.00000 171 -3.3351 1.00000 172 -3.3285 1.00000 173 -3.3230 1.00000 174 -3.3203 1.00000 175 -3.3189 1.00000 176 -3.2976 1.00000 177 -3.2872 1.00000 178 -3.2810 1.00000 179 -3.2675 1.00000 180 -3.2519 1.00000 181 -3.2455 1.00000 182 -3.2346 1.00000 183 -3.1997 1.00000 184 -3.1912 1.00000 185 -3.1824 1.00000 186 -3.1667 1.00000 187 -3.1609 1.00000 188 -3.1456 1.00000 189 -3.1033 1.00000 190 -3.0890 1.00000 191 -3.0467 1.00000 192 -3.0189 1.00000 193 -3.0145 1.00000 194 -3.0110 1.00000 195 -2.9961 1.00000 196 -2.9344 1.00000 197 -2.9049 1.00000 198 -2.9020 1.00000 199 -2.8870 1.00000 200 -2.8826 1.00000 201 -2.8617 1.00000 202 -2.8383 1.00000 203 -2.8294 1.00000 204 -2.7804 1.00000 205 -2.7444 1.00000 206 -2.7165 1.00000 207 -2.7114 1.00000 208 -2.6979 1.00000 209 -2.6217 1.00000 210 -2.6036 1.00000 211 -2.5913 1.00000 212 -2.3557 1.00000 213 -2.3465 1.00000 214 -2.3313 1.00000 215 -2.2774 1.00000 216 -2.2615 1.00000 217 -2.2598 1.00000 218 -2.2540 1.00000 219 -2.2510 1.00000 220 -2.2497 1.00000 221 -2.2369 1.00000 222 -2.2185 1.00000 223 -2.2105 1.00000 224 -2.1901 1.00000 225 -2.1698 1.00000 226 -2.1598 1.00000 227 -2.1508 1.00000 228 -2.1324 1.00000 229 -2.1176 1.00000 230 -2.1045 1.00000 231 -2.1005 1.00000 232 -2.0959 1.00000 233 -2.0933 1.00000 234 -2.0791 1.00000 235 -2.0734 1.00000 236 -2.0554 1.00000 237 -2.0371 1.00000 238 -1.9910 1.00000 239 -1.9833 1.00000 240 -1.9772 1.00000 241 -1.9716 1.00000 242 -1.9641 1.00000 243 -1.9602 1.00000 244 -1.9408 1.00000 245 -1.9224 1.00000 246 -1.8831 1.00000 247 -1.8459 1.00000 248 -1.8383 1.00000 249 -1.8336 1.00000 250 -1.8270 1.00000 251 -1.8178 1.00000 252 -1.8085 1.00000 253 -1.8029 1.00000 254 -1.7966 1.00000 255 -1.7809 1.00000 256 -1.7764 1.00000 257 -1.7406 1.00000 258 -1.7362 1.00000 259 -1.7321 1.00000 260 -1.7079 1.00000 261 -1.5426 1.00000 262 -1.5075 1.00000 263 -1.4912 1.00000 264 -1.4125 1.00000 265 -1.3938 1.00000 266 -1.3824 1.00000 267 -1.3664 1.00000 268 -1.3319 1.00000 269 -1.3280 1.00000 270 -1.3262 1.00000 271 -1.3208 1.00000 272 -1.3076 1.00000 273 -1.3018 1.00000 274 -1.2251 1.00000 275 -1.2187 1.00000 276 -1.2082 1.00000 277 -1.1202 1.00000 278 -1.1188 1.00000 279 -1.1161 1.00000 280 -1.1126 1.00000 281 -1.1105 1.00000 282 -1.1091 1.00000 283 -1.0973 1.00000 284 -1.0840 1.00000 285 -1.0560 1.00000 286 -0.9903 1.00000 287 -0.9812 1.00000 288 -0.9640 1.00000 289 -0.9589 1.00000 290 -0.9562 1.00000 291 -0.9527 1.00000 292 -0.9471 1.00000 293 -0.9445 1.00000 294 -0.9374 1.00000 295 -0.9341 1.00000 296 -0.9294 1.00000 297 -0.9195 1.00000 298 -0.9147 1.00000 299 -0.9093 1.00000 300 -0.9024 1.00000 301 -0.8485 1.00000 302 -0.8362 1.00000 303 -0.7968 1.00000 304 -0.7497 1.00000 305 -0.6649 1.00000 306 -0.6586 1.00000 307 -0.6546 1.00000 308 -0.6458 1.00000 309 -0.6423 1.00000 310 -0.6314 1.00000 311 -0.5478 1.00000 312 -0.5432 1.00000 313 -0.5400 1.00000 314 -0.4707 1.00000 315 -0.4692 1.00000 316 -0.4668 1.00000 317 -0.4653 1.00000 318 -0.4565 1.00000 319 -0.4494 1.00000 320 -0.4357 1.00000 321 -0.4281 1.00000 322 -0.4215 1.00000 323 -0.3742 1.00000 324 -0.3675 1.00000 325 -0.3652 1.00000 326 -0.3617 1.00000 327 -0.3604 1.00000 328 -0.3586 1.00000 329 -0.3222 1.00000 330 -0.3179 1.00000 331 -0.3153 1.00000 332 -0.3081 1.00001 333 -0.3060 1.00001 334 -0.3050 1.00001 335 -0.3024 1.00002 336 -0.2980 1.00003 337 -0.2922 1.00006 338 -0.2886 1.00009 339 -0.2821 1.00018 340 -0.2709 1.00055 341 -0.2651 1.00095 342 -0.2453 1.00483 343 -0.2087 1.03127 344 -0.0291 -0.00431 345 -0.0229 -0.00268 346 -0.0184 -0.00185 347 -0.0155 -0.00145 348 -0.0096 -0.00085 349 -0.0051 -0.00056 350 0.0285 -0.00001 351 0.0318 -0.00001 352 0.0342 -0.00001 353 0.3150 -0.00000 354 0.3166 -0.00000 355 0.3250 -0.00000 356 0.3274 -0.00000 357 0.3309 -0.00000 358 0.3335 -0.00000 359 0.5427 -0.00000 360 0.5483 -0.00000 361 0.5534 -0.00000 362 0.5573 -0.00000 363 0.5595 -0.00000 364 0.5629 -0.00000 365 0.6537 -0.00000 366 0.6816 -0.00000 367 0.7051 -0.00000 368 1.0354 -0.00000 369 1.1079 -0.00000 370 1.1711 -0.00000 371 1.5098 0.00000 372 1.5919 0.00000 373 1.5976 0.00000 374 1.6025 0.00000 375 1.6201 0.00000 376 1.6760 0.00000 377 1.8985 0.00000 378 2.5568 0.00000 379 2.6590 0.00000 380 2.6883 0.00000 381 2.7631 0.00000 382 2.7840 0.00000 383 2.8483 0.00000 384 3.1606 0.00000 385 3.1690 0.00000 386 3.1756 0.00000 387 3.5193 0.00000 388 3.6440 0.00000 389 3.6523 0.00000 390 3.6792 0.00000 391 3.8577 0.00000 392 3.8792 0.00000 393 3.8866 0.00000 394 3.9003 0.00000 395 3.9395 0.00000 396 4.0506 0.00000 397 4.1155 0.00000 398 4.1388 0.00000 399 4.2080 0.00000 400 4.5145 0.00000 401 4.5287 0.00000 402 4.5461 0.00000 403 4.7717 0.00000 404 4.8166 0.00000 405 4.8237 0.00000 406 4.9277 0.00000 407 5.0537 0.00000 408 5.3033 0.00000 409 5.3907 0.00000 410 5.4388 0.00000 411 5.4668 0.00000 412 5.5617 0.00000 413 5.5863 0.00000 414 5.7438 0.00000 415 5.7711 0.00000 416 5.8811 0.00000 417 5.9196 0.00000 418 5.9495 0.00000 419 5.9622 0.00000 420 6.0230 0.00000 421 6.0829 0.00000 422 6.1091 0.00000 423 6.1218 0.00000 424 6.1369 0.00000 425 6.2337 0.00000 426 6.3947 0.00000 427 6.4348 0.00000 428 6.5010 0.00000 429 6.5278 0.00000 430 6.5335 0.00000 431 6.5515 0.00000 432 6.5771 0.00000 433 6.5960 0.00000 434 6.6451 0.00000 435 6.6746 0.00000 436 6.7192 0.00000 437 6.7368 0.00000 438 6.7590 0.00000 439 6.9971 0.00000 440 7.0583 0.00000 441 7.0788 0.00000 442 7.1157 0.00000 443 7.1750 0.00000 444 7.1914 0.00000 445 7.3070 0.00000 446 7.4069 0.00000 447 7.4426 0.00000 448 7.5800 0.00000 Fermi energy: -0.1379887451 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5819 1.00000 2 -23.1594 1.00000 3 -21.2878 1.00000 4 -20.1682 1.00000 5 -11.0771 1.00000 6 -10.0843 1.00000 7 -9.7337 1.00000 8 -9.4993 1.00000 9 -8.6171 1.00000 10 -8.3785 1.00000 11 -8.1536 1.00000 12 -7.8977 1.00000 13 -7.8972 1.00000 14 -7.8945 1.00000 15 -7.8929 1.00000 16 -7.8921 1.00000 17 -7.8865 1.00000 18 -7.2644 1.00000 19 -7.2127 1.00000 20 -6.9671 1.00000 21 -6.9645 1.00000 22 -6.9617 1.00000 23 -6.8267 1.00000 24 -6.8230 1.00000 25 -6.8226 1.00000 26 -6.8154 1.00000 27 -6.8117 1.00000 28 -6.8075 1.00000 29 -6.8044 1.00000 30 -6.8034 1.00000 31 -6.8010 1.00000 32 -6.5547 1.00000 33 -6.3615 1.00000 34 -6.3596 1.00000 35 -6.3585 1.00000 36 -6.0805 1.00000 37 -6.0649 1.00000 38 -6.0607 1.00000 39 -6.0591 1.00000 40 -6.0570 1.00000 41 -6.0567 1.00000 42 -6.0530 1.00000 43 -6.0514 1.00000 44 -6.0497 1.00000 45 -6.0475 1.00000 46 -6.0473 1.00000 47 -6.0438 1.00000 48 -6.0423 1.00000 49 -6.0373 1.00000 50 -6.0358 1.00000 51 -5.9628 1.00000 52 -5.9557 1.00000 53 -5.9537 1.00000 54 -5.8968 1.00000 55 -5.8933 1.00000 56 -5.8913 1.00000 57 -5.8883 1.00000 58 -5.8863 1.00000 59 -5.8820 1.00000 60 -5.7404 1.00000 61 -5.7292 1.00000 62 -5.7000 1.00000 63 -5.6978 1.00000 64 -5.6968 1.00000 65 -5.6872 1.00000 66 -5.5767 1.00000 67 -5.5755 1.00000 68 -5.5687 1.00000 69 -5.5678 1.00000 70 -5.5643 1.00000 71 -5.5628 1.00000 72 -5.5416 1.00000 73 -5.2779 1.00000 74 -5.2302 1.00000 75 -5.2258 1.00000 76 -5.2222 1.00000 77 -5.2199 1.00000 78 -5.2179 1.00000 79 -5.1968 1.00000 80 -5.1631 1.00000 81 -5.1293 1.00000 82 -5.1161 1.00000 83 -5.0762 1.00000 84 -5.0699 1.00000 85 -5.0658 1.00000 86 -5.0606 1.00000 87 -5.0572 1.00000 88 -5.0541 1.00000 89 -5.0323 1.00000 90 -5.0217 1.00000 91 -5.0185 1.00000 92 -5.0159 1.00000 93 -5.0152 1.00000 94 -5.0143 1.00000 95 -4.9569 1.00000 96 -4.6272 1.00000 97 -4.6211 1.00000 98 -4.6112 1.00000 99 -4.6055 1.00000 100 -4.6022 1.00000 101 -4.5991 1.00000 102 -4.5597 1.00000 103 -4.5572 1.00000 104 -4.5539 1.00000 105 -4.5503 1.00000 106 -4.5491 1.00000 107 -4.5467 1.00000 108 -4.5450 1.00000 109 -4.5433 1.00000 110 -4.5419 1.00000 111 -4.5401 1.00000 112 -4.5340 1.00000 113 -4.5094 1.00000 114 -4.4224 1.00000 115 -4.4177 1.00000 116 -4.4158 1.00000 117 -4.4138 1.00000 118 -4.4107 1.00000 119 -4.4089 1.00000 120 -4.1546 1.00000 121 -4.1330 1.00000 122 -4.1313 1.00000 123 -4.1260 1.00000 124 -4.1229 1.00000 125 -4.1173 1.00000 126 -4.1091 1.00000 127 -4.1082 1.00000 128 -4.1028 1.00000 129 -4.0437 1.00000 130 -4.0409 1.00000 131 -4.0306 1.00000 132 -3.9983 1.00000 133 -3.9816 1.00000 134 -3.9775 1.00000 135 -3.9649 1.00000 136 -3.9629 1.00000 137 -3.9575 1.00000 138 -3.9567 1.00000 139 -3.8366 1.00000 140 -3.8258 1.00000 141 -3.8240 1.00000 142 -3.8222 1.00000 143 -3.8164 1.00000 144 -3.8075 1.00000 145 -3.8033 1.00000 146 -3.8008 1.00000 147 -3.8003 1.00000 148 -3.6897 1.00000 149 -3.6874 1.00000 150 -3.6293 1.00000 151 -3.5959 1.00000 152 -3.5910 1.00000 153 -3.5871 1.00000 154 -3.5823 1.00000 155 -3.5774 1.00000 156 -3.5387 1.00000 157 -3.4975 1.00000 158 -3.4858 1.00000 159 -3.4835 1.00000 160 -3.3410 1.00000 161 -3.3390 1.00000 162 -3.3365 1.00000 163 -3.3331 1.00000 164 -3.3267 1.00000 165 -3.3245 1.00000 166 -3.2696 1.00000 167 -3.2332 1.00000 168 -3.2300 1.00000 169 -3.2291 1.00000 170 -3.2231 1.00000 171 -3.2188 1.00000 172 -3.2124 1.00000 173 -3.2048 1.00000 174 -3.1807 1.00000 175 -3.1607 1.00000 176 -3.1551 1.00000 177 -3.1452 1.00000 178 -3.1448 1.00000 179 -3.1438 1.00000 180 -3.1387 1.00000 181 -3.1366 1.00000 182 -3.1341 1.00000 183 -3.1308 1.00000 184 -3.1280 1.00000 185 -3.1262 1.00000 186 -3.1239 1.00000 187 -3.1206 1.00000 188 -3.1165 1.00000 189 -3.1128 1.00000 190 -3.1087 1.00000 191 -3.1053 1.00000 192 -3.1024 1.00000 193 -3.0944 1.00000 194 -3.0480 1.00000 195 -3.0033 1.00000 196 -2.9977 1.00000 197 -2.9930 1.00000 198 -2.9893 1.00000 199 -2.9780 1.00000 200 -2.9731 1.00000 201 -2.9421 1.00000 202 -2.9338 1.00000 203 -2.9267 1.00000 204 -2.9210 1.00000 205 -2.9138 1.00000 206 -2.8807 1.00000 207 -2.8596 1.00000 208 -2.8426 1.00000 209 -2.8335 1.00000 210 -2.8312 1.00000 211 -2.8146 1.00000 212 -2.8052 1.00000 213 -2.8042 1.00000 214 -2.7941 1.00000 215 -2.6572 1.00000 216 -2.5296 1.00000 217 -2.4358 1.00000 218 -2.4330 1.00000 219 -2.4239 1.00000 220 -2.4217 1.00000 221 -2.4187 1.00000 222 -2.4151 1.00000 223 -2.3737 1.00000 224 -2.3690 1.00000 225 -2.3656 1.00000 226 -2.3627 1.00000 227 -2.3613 1.00000 228 -2.3549 1.00000 229 -2.3097 1.00000 230 -2.3029 1.00000 231 -2.2975 1.00000 232 -2.2491 1.00000 233 -2.2448 1.00000 234 -2.2258 1.00000 235 -2.1633 1.00000 236 -2.1588 1.00000 237 -2.1568 1.00000 238 -2.1520 1.00000 239 -2.1512 1.00000 240 -2.1447 1.00000 241 -2.1176 1.00000 242 -2.0731 1.00000 243 -2.0680 1.00000 244 -2.0610 1.00000 245 -2.0402 1.00000 246 -2.0159 1.00000 247 -1.9740 1.00000 248 -1.7896 1.00000 249 -1.7779 1.00000 250 -1.7687 1.00000 251 -1.7662 1.00000 252 -1.7648 1.00000 253 -1.7601 1.00000 254 -1.7268 1.00000 255 -1.7057 1.00000 256 -1.7039 1.00000 257 -1.6895 1.00000 258 -1.6856 1.00000 259 -1.6820 1.00000 260 -1.6791 1.00000 261 -1.6770 1.00000 262 -1.6570 1.00000 263 -1.6506 1.00000 264 -1.6480 1.00000 265 -1.6443 1.00000 266 -1.6424 1.00000 267 -1.6395 1.00000 268 -1.5536 1.00000 269 -1.4844 1.00000 270 -1.4756 1.00000 271 -1.4717 1.00000 272 -1.4635 1.00000 273 -1.4628 1.00000 274 -1.4607 1.00000 275 -1.4078 1.00000 276 -1.4047 1.00000 277 -1.4039 1.00000 278 -1.4009 1.00000 279 -1.3809 1.00000 280 -1.3604 1.00000 281 -1.3522 1.00000 282 -1.3509 1.00000 283 -1.3459 1.00000 284 -1.3305 1.00000 285 -1.3217 1.00000 286 -1.3154 1.00000 287 -1.3006 1.00000 288 -1.2182 1.00000 289 -1.2019 1.00000 290 -1.1988 1.00000 291 -1.1940 1.00000 292 -1.1861 1.00000 293 -1.1817 1.00000 294 -1.1758 1.00000 295 -1.0813 1.00000 296 -1.0784 1.00000 297 -1.0758 1.00000 298 -0.9009 1.00000 299 -0.8952 1.00000 300 -0.8689 1.00000 301 -0.6785 1.00000 302 -0.6729 1.00000 303 -0.6705 1.00000 304 -0.6696 1.00000 305 -0.6658 1.00000 306 -0.6645 1.00000 307 -0.6057 1.00000 308 -0.6024 1.00000 309 -0.5329 1.00000 310 -0.4765 1.00000 311 -0.4743 1.00000 312 -0.4724 1.00000 313 -0.4650 1.00000 314 -0.4531 1.00000 315 -0.4238 1.00000 316 -0.3598 1.00000 317 -0.3452 1.00000 318 -0.3246 1.00000 319 -0.2710 1.00055 320 -0.2690 1.00067 321 -0.2674 1.00078 322 -0.1652 0.89329 323 -0.1509 0.71010 324 -0.1082 0.08203 325 -0.1070 0.07138 326 -0.1039 0.04649 327 -0.0996 0.01869 328 -0.0956 -0.00126 329 -0.0942 -0.00701 330 -0.0927 -0.01251 331 -0.0910 -0.01783 332 -0.0893 -0.02223 333 -0.0813 -0.03399 334 -0.0784 -0.03528 335 -0.0739 -0.03498 336 -0.0366 -0.00732 337 -0.0356 -0.00683 338 -0.0318 -0.00527 339 0.0944 -0.00000 340 0.1226 -0.00000 341 0.1278 -0.00000 342 0.1301 -0.00000 343 0.1413 -0.00000 344 0.1416 -0.00000 345 0.1445 -0.00000 346 0.1590 -0.00000 347 0.1608 -0.00000 348 0.1623 -0.00000 349 0.1651 -0.00000 350 0.1677 -0.00000 351 0.1710 -0.00000 352 0.1742 -0.00000 353 0.2421 -0.00000 354 0.4471 -0.00000 355 0.4497 -0.00000 356 0.4510 -0.00000 357 0.4750 -0.00000 358 0.4756 -0.00000 359 0.4771 -0.00000 360 0.5062 -0.00000 361 0.7999 -0.00000 362 0.8196 -0.00000 363 0.8492 -0.00000 364 1.7096 0.00000 365 1.9294 0.00000 366 1.9316 0.00000 367 1.9321 0.00000 368 1.9332 0.00000 369 1.9344 0.00000 370 1.9382 0.00000 371 2.2019 0.00000 372 2.2302 0.00000 373 2.2361 0.00000 374 2.2448 0.00000 375 2.2557 0.00000 376 2.2643 0.00000 377 2.2741 0.00000 378 2.2964 0.00000 379 2.3734 0.00000 380 2.4567 0.00000 381 2.4613 0.00000 382 2.4696 0.00000 383 2.4741 0.00000 384 2.4875 0.00000 385 2.5209 0.00000 386 2.5960 0.00000 387 2.6038 0.00000 388 2.6117 0.00000 389 2.9357 0.00000 390 2.9418 0.00000 391 2.9542 0.00000 392 3.3395 0.00000 393 3.5733 0.00000 394 3.5823 0.00000 395 3.5888 0.00000 396 3.6100 0.00000 397 3.6428 0.00000 398 3.7756 0.00000 399 4.4889 0.00000 400 4.5190 0.00000 401 4.5540 0.00000 402 4.6168 0.00000 403 4.6214 0.00000 404 4.7162 0.00000 405 4.8085 0.00000 406 5.2421 0.00000 407 5.3740 0.00000 408 5.3951 0.00000 409 5.4410 0.00000 410 5.4526 0.00000 411 5.4721 0.00000 412 5.4836 0.00000 413 5.4998 0.00000 414 5.6384 0.00000 415 5.8613 0.00000 416 5.8800 0.00000 417 5.9126 0.00000 418 5.9143 0.00000 419 5.9893 0.00000 420 6.0052 0.00000 421 6.0389 0.00000 422 6.0989 0.00000 423 6.1770 0.00000 424 6.2467 0.00000 425 6.3328 0.00000 426 6.4082 0.00000 427 6.4649 0.00000 428 6.4698 0.00000 429 6.4897 0.00000 430 6.5751 0.00000 431 6.7066 0.00000 432 6.7320 0.00000 433 6.8063 0.00000 434 6.8327 0.00000 435 6.8988 0.00000 436 6.9388 0.00000 437 7.0444 0.00000 438 7.1517 0.00000 439 7.2375 0.00000 440 7.2503 0.00000 441 7.2697 0.00000 442 7.2791 0.00000 443 7.3334 0.00000 444 7.4208 0.00000 445 7.5070 0.00000 446 7.5468 0.00000 447 8.7304 0.00000 448 8.8598 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -26.5818 1.00000 2 -23.1593 1.00000 3 -21.2877 1.00000 4 -20.1681 1.00000 5 -11.0770 1.00000 6 -10.0839 1.00000 7 -9.5018 1.00000 8 -9.4880 1.00000 9 -8.8108 1.00000 10 -8.6169 1.00000 11 -8.2057 1.00000 12 -8.1997 1.00000 13 -8.1693 1.00000 14 -8.1158 1.00000 15 -7.4963 1.00000 16 -7.3111 1.00000 17 -7.3079 1.00000 18 -7.1813 1.00000 19 -7.0212 1.00000 20 -6.9832 1.00000 21 -6.9749 1.00000 22 -6.9701 1.00000 23 -6.9674 1.00000 24 -6.7952 1.00000 25 -6.7920 1.00000 26 -6.7387 1.00000 27 -6.6373 1.00000 28 -6.6365 1.00000 29 -6.6022 1.00000 30 -6.5723 1.00000 31 -6.5683 1.00000 32 -6.5547 1.00000 33 -6.4697 1.00000 34 -6.4644 1.00000 35 -6.4371 1.00000 36 -6.3553 1.00000 37 -6.3521 1.00000 38 -6.3477 1.00000 39 -6.2469 1.00000 40 -6.2366 1.00000 41 -6.2342 1.00000 42 -6.2102 1.00000 43 -6.2057 1.00000 44 -6.1014 1.00000 45 -6.0951 1.00000 46 -6.0859 1.00000 47 -6.0491 1.00000 48 -5.9998 1.00000 49 -5.9921 1.00000 50 -5.9243 1.00000 51 -5.9219 1.00000 52 -5.9010 1.00000 53 -5.8953 1.00000 54 -5.8765 1.00000 55 -5.8747 1.00000 56 -5.8629 1.00000 57 -5.8508 1.00000 58 -5.8413 1.00000 59 -5.8347 1.00000 60 -5.8301 1.00000 61 -5.8232 1.00000 62 -5.8182 1.00000 63 -5.8125 1.00000 64 -5.7444 1.00000 65 -5.7381 1.00000 66 -5.6665 1.00000 67 -5.6628 1.00000 68 -5.6260 1.00000 69 -5.5910 1.00000 70 -5.5725 1.00000 71 -5.5377 1.00000 72 -5.4924 1.00000 73 -5.4841 1.00000 74 -5.4768 1.00000 75 -5.4734 1.00000 76 -5.4064 1.00000 77 -5.4045 1.00000 78 -5.2928 1.00000 79 -5.2857 1.00000 80 -5.2318 1.00000 81 -5.1855 1.00000 82 -5.1695 1.00000 83 -5.1370 1.00000 84 -5.1064 1.00000 85 -5.1055 1.00000 86 -5.0547 1.00000 87 -5.0455 1.00000 88 -5.0030 1.00000 89 -4.9574 1.00000 90 -4.9467 1.00000 91 -4.9334 1.00000 92 -4.9234 1.00000 93 -4.8901 1.00000 94 -4.8839 1.00000 95 -4.8627 1.00000 96 -4.8454 1.00000 97 -4.8169 1.00000 98 -4.7657 1.00000 99 -4.7607 1.00000 100 -4.7056 1.00000 101 -4.6976 1.00000 102 -4.6614 1.00000 103 -4.6561 1.00000 104 -4.6321 1.00000 105 -4.6252 1.00000 106 -4.6191 1.00000 107 -4.5877 1.00000 108 -4.5832 1.00000 109 -4.5071 1.00000 110 -4.5051 1.00000 111 -4.4754 1.00000 112 -4.4594 1.00000 113 -4.4405 1.00000 114 -4.4347 1.00000 115 -4.3877 1.00000 116 -4.3861 1.00000 117 -4.3489 1.00000 118 -4.2513 1.00000 119 -4.2485 1.00000 120 -4.2360 1.00000 121 -4.2090 1.00000 122 -4.2018 1.00000 123 -4.1424 1.00000 124 -4.1356 1.00000 125 -4.0611 1.00000 126 -4.0519 1.00000 127 -4.0477 1.00000 128 -4.0378 1.00000 129 -4.0096 1.00000 130 -4.0055 1.00000 131 -3.9588 1.00000 132 -3.9479 1.00000 133 -3.9375 1.00000 134 -3.9356 1.00000 135 -3.9254 1.00000 136 -3.8969 1.00000 137 -3.8704 1.00000 138 -3.8649 1.00000 139 -3.8413 1.00000 140 -3.8389 1.00000 141 -3.8180 1.00000 142 -3.8126 1.00000 143 -3.7823 1.00000 144 -3.7543 1.00000 145 -3.7507 1.00000 146 -3.6656 1.00000 147 -3.6555 1.00000 148 -3.6433 1.00000 149 -3.6364 1.00000 150 -3.6293 1.00000 151 -3.6191 1.00000 152 -3.5980 1.00000 153 -3.5927 1.00000 154 -3.5508 1.00000 155 -3.5475 1.00000 156 -3.5327 1.00000 157 -3.5132 1.00000 158 -3.5035 1.00000 159 -3.4813 1.00000 160 -3.4720 1.00000 161 -3.4327 1.00000 162 -3.4289 1.00000 163 -3.4249 1.00000 164 -3.4207 1.00000 165 -3.4123 1.00000 166 -3.3980 1.00000 167 -3.3778 1.00000 168 -3.3655 1.00000 169 -3.3573 1.00000 170 -3.3148 1.00000 171 -3.3116 1.00000 172 -3.2968 1.00000 173 -3.2821 1.00000 174 -3.2722 1.00000 175 -3.2636 1.00000 176 -3.2530 1.00000 177 -3.2450 1.00000 178 -3.2282 1.00000 179 -3.2232 1.00000 180 -3.2119 1.00000 181 -3.1753 1.00000 182 -3.1608 1.00000 183 -3.1446 1.00000 184 -3.1239 1.00000 185 -3.1170 1.00000 186 -3.1053 1.00000 187 -3.0991 1.00000 188 -3.0889 1.00000 189 -3.0747 1.00000 190 -3.0709 1.00000 191 -3.0642 1.00000 192 -3.0611 1.00000 193 -3.0473 1.00000 194 -3.0371 1.00000 195 -3.0290 1.00000 196 -3.0218 1.00000 197 -2.9721 1.00000 198 -2.9617 1.00000 199 -2.8922 1.00000 200 -2.8685 1.00000 201 -2.8507 1.00000 202 -2.8270 1.00000 203 -2.7808 1.00000 204 -2.7723 1.00000 205 -2.7624 1.00000 206 -2.7501 1.00000 207 -2.7293 1.00000 208 -2.6757 1.00000 209 -2.6534 1.00000 210 -2.6455 1.00000 211 -2.6380 1.00000 212 -2.6282 1.00000 213 -2.5999 1.00000 214 -2.4893 1.00000 215 -2.4773 1.00000 216 -2.4740 1.00000 217 -2.4703 1.00000 218 -2.4399 1.00000 219 -2.4289 1.00000 220 -2.3275 1.00000 221 -2.3133 1.00000 222 -2.3099 1.00000 223 -2.3065 1.00000 224 -2.3039 1.00000 225 -2.2975 1.00000 226 -2.2923 1.00000 227 -2.2849 1.00000 228 -2.2690 1.00000 229 -2.2664 1.00000 230 -2.2613 1.00000 231 -2.2345 1.00000 232 -2.2173 1.00000 233 -2.1977 1.00000 234 -2.1928 1.00000 235 -2.1738 1.00000 236 -2.1189 1.00000 237 -2.1041 1.00000 238 -2.0922 1.00000 239 -2.0840 1.00000 240 -2.0676 1.00000 241 -2.0486 1.00000 242 -2.0242 1.00000 243 -2.0049 1.00000 244 -1.9605 1.00000 245 -1.9182 1.00000 246 -1.8967 1.00000 247 -1.8761 1.00000 248 -1.8583 1.00000 249 -1.8493 1.00000 250 -1.8297 1.00000 251 -1.8236 1.00000 252 -1.7391 1.00000 253 -1.7333 1.00000 254 -1.7137 1.00000 255 -1.6891 1.00000 256 -1.6396 1.00000 257 -1.6376 1.00000 258 -1.5973 1.00000 259 -1.5357 1.00000 260 -1.5315 1.00000 261 -1.5169 1.00000 262 -1.5035 1.00000 263 -1.4978 1.00000 264 -1.4870 1.00000 265 -1.4768 1.00000 266 -1.4399 1.00000 267 -1.4129 1.00000 268 -1.3576 1.00000 269 -1.3449 1.00000 270 -1.3253 1.00000 271 -1.3197 1.00000 272 -1.3166 1.00000 273 -1.3054 1.00000 274 -1.2703 1.00000 275 -1.2584 1.00000 276 -1.2426 1.00000 277 -1.2381 1.00000 278 -1.2335 1.00000 279 -1.2299 1.00000 280 -1.2221 1.00000 281 -1.2041 1.00000 282 -1.1899 1.00000 283 -1.1654 1.00000 284 -1.1544 1.00000 285 -1.1378 1.00000 286 -1.1152 1.00000 287 -1.1059 1.00000 288 -1.0829 1.00000 289 -1.0696 1.00000 290 -1.0358 1.00000 291 -1.0296 1.00000 292 -0.9854 1.00000 293 -0.9704 1.00000 294 -0.9693 1.00000 295 -0.9654 1.00000 296 -0.9525 1.00000 297 -0.9313 1.00000 298 -0.8082 1.00000 299 -0.8028 1.00000 300 -0.7666 1.00000 301 -0.7571 1.00000 302 -0.7470 1.00000 303 -0.7399 1.00000 304 -0.7174 1.00000 305 -0.6942 1.00000 306 -0.6845 1.00000 307 -0.6374 1.00000 308 -0.6288 1.00000 309 -0.6114 1.00000 310 -0.5742 1.00000 311 -0.5669 1.00000 312 -0.5633 1.00000 313 -0.5563 1.00000 314 -0.5135 1.00000 315 -0.5009 1.00000 316 -0.4970 1.00000 317 -0.4517 1.00000 318 -0.4479 1.00000 319 -0.4427 1.00000 320 -0.4332 1.00000 321 -0.3855 1.00000 322 -0.3807 1.00000 323 -0.3479 1.00000 324 -0.3459 1.00000 325 -0.3251 1.00000 326 -0.3218 1.00000 327 -0.3188 1.00000 328 -0.3044 1.00001 329 -0.3033 1.00002 330 -0.2693 1.00065 331 -0.2647 1.00099 332 -0.2573 1.00190 333 -0.2541 1.00246 334 -0.2507 1.00324 335 -0.2378 1.00810 336 -0.2307 1.01246 337 -0.1485 0.67337 338 -0.1289 0.34969 339 -0.1259 0.30155 340 -0.1220 0.24373 341 -0.0726 -0.03451 342 -0.0682 -0.03193 343 -0.0614 -0.02623 344 -0.0535 -0.01896 345 -0.0527 -0.01828 346 -0.0477 -0.01425 347 -0.0224 -0.00257 348 -0.0196 -0.00205 349 0.1093 -0.00000 350 0.1204 -0.00000 351 0.1400 -0.00000 352 0.1662 -0.00000 353 0.1688 -0.00000 354 0.1970 -0.00000 355 0.2014 -0.00000 356 0.2117 -0.00000 357 0.3899 -0.00000 358 0.5182 -0.00000 359 0.5404 -0.00000 360 0.5415 -0.00000 361 0.6510 -0.00000 362 0.6564 -0.00000 363 0.7211 -0.00000 364 0.7291 -0.00000 365 0.7754 -0.00000 366 1.3052 0.00000 367 1.4496 0.00000 368 1.4816 0.00000 369 1.5501 0.00000 370 1.6198 0.00000 371 1.7219 0.00000 372 1.7602 0.00000 373 1.8401 0.00000 374 1.8491 0.00000 375 1.8979 0.00000 376 1.9761 0.00000 377 2.0542 0.00000 378 2.1734 0.00000 379 2.1893 0.00000 380 2.3572 0.00000 381 2.3720 0.00000 382 2.7741 0.00000 383 2.8438 0.00000 384 2.8589 0.00000 385 2.8912 0.00000 386 3.0210 0.00000 387 3.1328 0.00000 388 3.3795 0.00000 389 3.3957 0.00000 390 3.4146 0.00000 391 3.4361 0.00000 392 3.6055 0.00000 393 3.8642 0.00000 394 3.9343 0.00000 395 4.0721 0.00000 396 4.1043 0.00000 397 4.1644 0.00000 398 4.1726 0.00000 399 4.2694 0.00000 400 4.3266 0.00000 401 4.4011 0.00000 402 4.8180 0.00000 403 5.1248 0.00000 404 5.1309 0.00000 405 5.2003 0.00000 406 5.3114 0.00000 407 5.3345 0.00000 408 5.3711 0.00000 409 5.4737 0.00000 410 5.5074 0.00000 411 5.5600 0.00000 412 5.5694 0.00000 413 5.6100 0.00000 414 5.7780 0.00000 415 5.8218 0.00000 416 5.8273 0.00000 417 5.8903 0.00000 418 5.9340 0.00000 419 5.9776 0.00000 420 6.0169 0.00000 421 6.0522 0.00000 422 6.0598 0.00000 423 6.0685 0.00000 424 6.0723 0.00000 425 6.1231 0.00000 426 6.1557 0.00000 427 6.1626 0.00000 428 6.2527 0.00000 429 6.3956 0.00000 430 6.4564 0.00000 431 6.4888 0.00000 432 6.6680 0.00000 433 6.7019 0.00000 434 6.7787 0.00000 435 6.7973 0.00000 436 6.8326 0.00000 437 6.8513 0.00000 438 6.8699 0.00000 439 6.8891 0.00000 440 6.9243 0.00000 441 6.9416 0.00000 442 7.0085 0.00000 443 7.0236 0.00000 444 7.0777 0.00000 445 7.1442 0.00000 446 7.2712 0.00000 447 7.5643 0.00000 448 8.5698 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -26.5817 1.00000 2 -23.1593 1.00000 3 -21.2878 1.00000 4 -20.1681 1.00000 5 -11.0770 1.00000 6 -10.0839 1.00000 7 -9.4993 1.00000 8 -9.4903 1.00000 9 -8.8108 1.00000 10 -8.6169 1.00000 11 -8.2050 1.00000 12 -8.2009 1.00000 13 -8.1689 1.00000 14 -8.1159 1.00000 15 -7.4961 1.00000 16 -7.3113 1.00000 17 -7.3086 1.00000 18 -7.1799 1.00000 19 -7.0209 1.00000 20 -6.9833 1.00000 21 -6.9740 1.00000 22 -6.9723 1.00000 23 -6.9658 1.00000 24 -6.7954 1.00000 25 -6.7928 1.00000 26 -6.7383 1.00000 27 -6.6374 1.00000 28 -6.6367 1.00000 29 -6.6002 1.00000 30 -6.5725 1.00000 31 -6.5694 1.00000 32 -6.5571 1.00000 33 -6.4692 1.00000 34 -6.4640 1.00000 35 -6.4353 1.00000 36 -6.3547 1.00000 37 -6.3523 1.00000 38 -6.3467 1.00000 39 -6.2484 1.00000 40 -6.2354 1.00000 41 -6.2337 1.00000 42 -6.2089 1.00000 43 -6.2057 1.00000 44 -6.1010 1.00000 45 -6.0950 1.00000 46 -6.0822 1.00000 47 -6.0447 1.00000 48 -6.0019 1.00000 49 -5.9954 1.00000 50 -5.9267 1.00000 51 -5.9239 1.00000 52 -5.9031 1.00000 53 -5.8987 1.00000 54 -5.8812 1.00000 55 -5.8735 1.00000 56 -5.8596 1.00000 57 -5.8488 1.00000 58 -5.8407 1.00000 59 -5.8354 1.00000 60 -5.8303 1.00000 61 -5.8261 1.00000 62 -5.8174 1.00000 63 -5.8125 1.00000 64 -5.7491 1.00000 65 -5.7379 1.00000 66 -5.6671 1.00000 67 -5.6639 1.00000 68 -5.6191 1.00000 69 -5.5929 1.00000 70 -5.5762 1.00000 71 -5.5353 1.00000 72 -5.4925 1.00000 73 -5.4839 1.00000 74 -5.4773 1.00000 75 -5.4749 1.00000 76 -5.4069 1.00000 77 -5.4037 1.00000 78 -5.3049 1.00000 79 -5.2865 1.00000 80 -5.2277 1.00000 81 -5.1926 1.00000 82 -5.1690 1.00000 83 -5.1281 1.00000 84 -5.1060 1.00000 85 -5.0978 1.00000 86 -5.0581 1.00000 87 -5.0477 1.00000 88 -5.0017 1.00000 89 -4.9577 1.00000 90 -4.9498 1.00000 91 -4.9313 1.00000 92 -4.9178 1.00000 93 -4.8875 1.00000 94 -4.8805 1.00000 95 -4.8617 1.00000 96 -4.8542 1.00000 97 -4.8130 1.00000 98 -4.7643 1.00000 99 -4.7587 1.00000 100 -4.7046 1.00000 101 -4.6965 1.00000 102 -4.6594 1.00000 103 -4.6566 1.00000 104 -4.6344 1.00000 105 -4.6233 1.00000 106 -4.6167 1.00000 107 -4.5855 1.00000 108 -4.5830 1.00000 109 -4.5090 1.00000 110 -4.5029 1.00000 111 -4.4704 1.00000 112 -4.4675 1.00000 113 -4.4395 1.00000 114 -4.4288 1.00000 115 -4.3882 1.00000 116 -4.3854 1.00000 117 -4.3501 1.00000 118 -4.2519 1.00000 119 -4.2478 1.00000 120 -4.2394 1.00000 121 -4.2088 1.00000 122 -4.2049 1.00000 123 -4.1445 1.00000 124 -4.1321 1.00000 125 -4.0610 1.00000 126 -4.0527 1.00000 127 -4.0471 1.00000 128 -4.0393 1.00000 129 -4.0188 1.00000 130 -4.0080 1.00000 131 -3.9596 1.00000 132 -3.9505 1.00000 133 -3.9368 1.00000 134 -3.9332 1.00000 135 -3.9248 1.00000 136 -3.8964 1.00000 137 -3.8698 1.00000 138 -3.8642 1.00000 139 -3.8424 1.00000 140 -3.8368 1.00000 141 -3.8168 1.00000 142 -3.8115 1.00000 143 -3.7785 1.00000 144 -3.7546 1.00000 145 -3.7477 1.00000 146 -3.6691 1.00000 147 -3.6562 1.00000 148 -3.6431 1.00000 149 -3.6378 1.00000 150 -3.6303 1.00000 151 -3.6196 1.00000 152 -3.6043 1.00000 153 -3.5945 1.00000 154 -3.5503 1.00000 155 -3.5438 1.00000 156 -3.5275 1.00000 157 -3.5097 1.00000 158 -3.5011 1.00000 159 -3.4818 1.00000 160 -3.4696 1.00000 161 -3.4341 1.00000 162 -3.4291 1.00000 163 -3.4251 1.00000 164 -3.4156 1.00000 165 -3.4100 1.00000 166 -3.3930 1.00000 167 -3.3789 1.00000 168 -3.3644 1.00000 169 -3.3559 1.00000 170 -3.3138 1.00000 171 -3.3073 1.00000 172 -3.2972 1.00000 173 -3.2778 1.00000 174 -3.2681 1.00000 175 -3.2618 1.00000 176 -3.2536 1.00000 177 -3.2410 1.00000 178 -3.2285 1.00000 179 -3.2206 1.00000 180 -3.2116 1.00000 181 -3.1834 1.00000 182 -3.1501 1.00000 183 -3.1426 1.00000 184 -3.1269 1.00000 185 -3.1211 1.00000 186 -3.1063 1.00000 187 -3.1011 1.00000 188 -3.0865 1.00000 189 -3.0818 1.00000 190 -3.0722 1.00000 191 -3.0652 1.00000 192 -3.0641 1.00000 193 -3.0542 1.00000 194 -3.0428 1.00000 195 -3.0297 1.00000 196 -3.0258 1.00000 197 -2.9887 1.00000 198 -2.9631 1.00000 199 -2.8925 1.00000 200 -2.8634 1.00000 201 -2.8487 1.00000 202 -2.8286 1.00000 203 -2.7772 1.00000 204 -2.7738 1.00000 205 -2.7576 1.00000 206 -2.7513 1.00000 207 -2.7270 1.00000 208 -2.6908 1.00000 209 -2.6552 1.00000 210 -2.6451 1.00000 211 -2.6377 1.00000 212 -2.6126 1.00000 213 -2.5937 1.00000 214 -2.4877 1.00000 215 -2.4804 1.00000 216 -2.4731 1.00000 217 -2.4697 1.00000 218 -2.4594 1.00000 219 -2.4271 1.00000 220 -2.3178 1.00000 221 -2.3143 1.00000 222 -2.3100 1.00000 223 -2.3061 1.00000 224 -2.3033 1.00000 225 -2.2990 1.00000 226 -2.2925 1.00000 227 -2.2907 1.00000 228 -2.2703 1.00000 229 -2.2659 1.00000 230 -2.2506 1.00000 231 -2.2312 1.00000 232 -2.2104 1.00000 233 -2.2044 1.00000 234 -2.1954 1.00000 235 -2.1864 1.00000 236 -2.1177 1.00000 237 -2.1018 1.00000 238 -2.0963 1.00000 239 -2.0913 1.00000 240 -2.0813 1.00000 241 -2.0390 1.00000 242 -2.0208 1.00000 243 -1.9970 1.00000 244 -1.9427 1.00000 245 -1.9189 1.00000 246 -1.8949 1.00000 247 -1.8841 1.00000 248 -1.8616 1.00000 249 -1.8447 1.00000 250 -1.8271 1.00000 251 -1.8187 1.00000 252 -1.7416 1.00000 253 -1.7313 1.00000 254 -1.7145 1.00000 255 -1.7063 1.00000 256 -1.6418 1.00000 257 -1.6376 1.00000 258 -1.5913 1.00000 259 -1.5398 1.00000 260 -1.5324 1.00000 261 -1.5238 1.00000 262 -1.5052 1.00000 263 -1.4973 1.00000 264 -1.4849 1.00000 265 -1.4688 1.00000 266 -1.4412 1.00000 267 -1.4236 1.00000 268 -1.3612 1.00000 269 -1.3310 1.00000 270 -1.3227 1.00000 271 -1.3189 1.00000 272 -1.3123 1.00000 273 -1.3014 1.00000 274 -1.2727 1.00000 275 -1.2572 1.00000 276 -1.2430 1.00000 277 -1.2389 1.00000 278 -1.2357 1.00000 279 -1.2317 1.00000 280 -1.2182 1.00000 281 -1.2024 1.00000 282 -1.1920 1.00000 283 -1.1662 1.00000 284 -1.1635 1.00000 285 -1.1381 1.00000 286 -1.1155 1.00000 287 -1.1066 1.00000 288 -1.0848 1.00000 289 -1.0711 1.00000 290 -1.0359 1.00000 291 -1.0301 1.00000 292 -0.9885 1.00000 293 -0.9705 1.00000 294 -0.9662 1.00000 295 -0.9591 1.00000 296 -0.9554 1.00000 297 -0.9309 1.00000 298 -0.8097 1.00000 299 -0.8045 1.00000 300 -0.7706 1.00000 301 -0.7550 1.00000 302 -0.7459 1.00000 303 -0.7408 1.00000 304 -0.6983 1.00000 305 -0.6923 1.00000 306 -0.6875 1.00000 307 -0.6381 1.00000 308 -0.6287 1.00000 309 -0.6127 1.00000 310 -0.5802 1.00000 311 -0.5671 1.00000 312 -0.5629 1.00000 313 -0.5470 1.00000 314 -0.5138 1.00000 315 -0.5008 1.00000 316 -0.4972 1.00000 317 -0.4521 1.00000 318 -0.4477 1.00000 319 -0.4422 1.00000 320 -0.4325 1.00000 321 -0.3897 1.00000 322 -0.3827 1.00000 323 -0.3498 1.00000 324 -0.3444 1.00000 325 -0.3250 1.00000 326 -0.3205 1.00000 327 -0.3175 1.00000 328 -0.3045 1.00001 329 -0.3013 1.00002 330 -0.2701 1.00060 331 -0.2641 1.00105 332 -0.2588 1.00167 333 -0.2544 1.00242 334 -0.2517 1.00300 335 -0.2417 1.00625 336 -0.2272 1.01503 337 -0.1515 0.71958 338 -0.1308 0.37906 339 -0.1269 0.31755 340 -0.1217 0.23989 341 -0.0746 -0.03520 342 -0.0682 -0.03192 343 -0.0620 -0.02676 344 -0.0559 -0.02115 345 -0.0543 -0.01966 346 -0.0477 -0.01421 347 -0.0220 -0.00248 348 -0.0198 -0.00208 349 0.0929 -0.00000 350 0.1343 -0.00000 351 0.1411 -0.00000 352 0.1696 -0.00000 353 0.1723 -0.00000 354 0.1983 -0.00000 355 0.2028 -0.00000 356 0.2123 -0.00000 357 0.3956 -0.00000 358 0.5187 -0.00000 359 0.5395 -0.00000 360 0.5424 -0.00000 361 0.6310 -0.00000 362 0.6730 -0.00000 363 0.7211 -0.00000 364 0.7322 -0.00000 365 0.7850 -0.00000 366 1.3084 0.00000 367 1.4503 0.00000 368 1.4824 0.00000 369 1.5313 0.00000 370 1.6365 0.00000 371 1.7149 0.00000 372 1.7750 0.00000 373 1.8374 0.00000 374 1.8487 0.00000 375 1.8668 0.00000 376 1.9903 0.00000 377 2.0492 0.00000 378 2.1742 0.00000 379 2.1878 0.00000 380 2.3603 0.00000 381 2.3690 0.00000 382 2.7700 0.00000 383 2.8525 0.00000 384 2.8618 0.00000 385 2.8909 0.00000 386 3.0281 0.00000 387 3.1250 0.00000 388 3.3743 0.00000 389 3.3966 0.00000 390 3.4056 0.00000 391 3.4520 0.00000 392 3.5937 0.00000 393 3.8889 0.00000 394 3.9035 0.00000 395 4.0612 0.00000 396 4.1180 0.00000 397 4.1643 0.00000 398 4.1833 0.00000 399 4.2766 0.00000 400 4.3410 0.00000 401 4.3836 0.00000 402 4.7853 0.00000 403 5.1242 0.00000 404 5.1318 0.00000 405 5.2602 0.00000 406 5.3202 0.00000 407 5.3417 0.00000 408 5.4025 0.00000 409 5.4849 0.00000 410 5.5296 0.00000 411 5.5453 0.00000 412 5.5657 0.00000 413 5.6275 0.00000 414 5.6931 0.00000 415 5.8084 0.00000 416 5.8198 0.00000 417 5.8911 0.00000 418 5.9250 0.00000 419 5.9730 0.00000 420 6.0097 0.00000 421 6.0546 0.00000 422 6.0610 0.00000 423 6.0658 0.00000 424 6.0747 0.00000 425 6.0827 0.00000 426 6.1540 0.00000 427 6.1714 0.00000 428 6.3013 0.00000 429 6.3983 0.00000 430 6.4402 0.00000 431 6.4847 0.00000 432 6.6434 0.00000 433 6.7057 0.00000 434 6.7786 0.00000 435 6.7995 0.00000 436 6.8254 0.00000 437 6.8564 0.00000 438 6.8728 0.00000 439 6.8882 0.00000 440 6.9102 0.00000 441 6.9469 0.00000 442 6.9596 0.00000 443 7.0156 0.00000 444 7.0289 0.00000 445 7.0471 0.00000 446 7.1768 0.00000 447 7.2411 0.00000 448 7.2783 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -26.5818 1.00000 2 -23.1593 1.00000 3 -21.2877 1.00000 4 -20.1681 1.00000 5 -11.0770 1.00000 6 -10.0840 1.00000 7 -9.5015 1.00000 8 -9.4883 1.00000 9 -8.8113 1.00000 10 -8.6169 1.00000 11 -8.2027 1.00000 12 -8.1981 1.00000 13 -8.1739 1.00000 14 -8.1147 1.00000 15 -7.4957 1.00000 16 -7.3097 1.00000 17 -7.3071 1.00000 18 -7.1847 1.00000 19 -7.0207 1.00000 20 -6.9839 1.00000 21 -6.9774 1.00000 22 -6.9727 1.00000 23 -6.9668 1.00000 24 -6.7939 1.00000 25 -6.7913 1.00000 26 -6.7386 1.00000 27 -6.6375 1.00000 28 -6.6364 1.00000 29 -6.6007 1.00000 30 -6.5716 1.00000 31 -6.5669 1.00000 32 -6.5550 1.00000 33 -6.4693 1.00000 34 -6.4672 1.00000 35 -6.4365 1.00000 36 -6.3550 1.00000 37 -6.3533 1.00000 38 -6.3489 1.00000 39 -6.2456 1.00000 40 -6.2378 1.00000 41 -6.2346 1.00000 42 -6.2092 1.00000 43 -6.2067 1.00000 44 -6.1008 1.00000 45 -6.0983 1.00000 46 -6.0827 1.00000 47 -6.0442 1.00000 48 -6.0048 1.00000 49 -5.9901 1.00000 50 -5.9208 1.00000 51 -5.9194 1.00000 52 -5.9033 1.00000 53 -5.8942 1.00000 54 -5.8800 1.00000 55 -5.8751 1.00000 56 -5.8575 1.00000 57 -5.8500 1.00000 58 -5.8388 1.00000 59 -5.8317 1.00000 60 -5.8303 1.00000 61 -5.8237 1.00000 62 -5.8180 1.00000 63 -5.8139 1.00000 64 -5.7473 1.00000 65 -5.7396 1.00000 66 -5.6671 1.00000 67 -5.6635 1.00000 68 -5.6174 1.00000 69 -5.5966 1.00000 70 -5.5728 1.00000 71 -5.5372 1.00000 72 -5.4893 1.00000 73 -5.4856 1.00000 74 -5.4776 1.00000 75 -5.4727 1.00000 76 -5.4097 1.00000 77 -5.4060 1.00000 78 -5.3026 1.00000 79 -5.2838 1.00000 80 -5.2353 1.00000 81 -5.1933 1.00000 82 -5.1655 1.00000 83 -5.1282 1.00000 84 -5.1087 1.00000 85 -5.0939 1.00000 86 -5.0567 1.00000 87 -5.0459 1.00000 88 -5.0063 1.00000 89 -4.9568 1.00000 90 -4.9450 1.00000 91 -4.9355 1.00000 92 -4.9176 1.00000 93 -4.8908 1.00000 94 -4.8834 1.00000 95 -4.8609 1.00000 96 -4.8505 1.00000 97 -4.8199 1.00000 98 -4.7657 1.00000 99 -4.7586 1.00000 100 -4.7052 1.00000 101 -4.6945 1.00000 102 -4.6597 1.00000 103 -4.6528 1.00000 104 -4.6302 1.00000 105 -4.6238 1.00000 106 -4.6181 1.00000 107 -4.5892 1.00000 108 -4.5873 1.00000 109 -4.5094 1.00000 110 -4.5007 1.00000 111 -4.4776 1.00000 112 -4.4691 1.00000 113 -4.4387 1.00000 114 -4.4260 1.00000 115 -4.3886 1.00000 116 -4.3862 1.00000 117 -4.3487 1.00000 118 -4.2571 1.00000 119 -4.2517 1.00000 120 -4.2463 1.00000 121 -4.2064 1.00000 122 -4.2012 1.00000 123 -4.1352 1.00000 124 -4.1224 1.00000 125 -4.0645 1.00000 126 -4.0475 1.00000 127 -4.0441 1.00000 128 -4.0339 1.00000 129 -4.0114 1.00000 130 -4.0073 1.00000 131 -3.9630 1.00000 132 -3.9427 1.00000 133 -3.9366 1.00000 134 -3.9251 1.00000 135 -3.9189 1.00000 136 -3.8827 1.00000 137 -3.8729 1.00000 138 -3.8669 1.00000 139 -3.8532 1.00000 140 -3.8452 1.00000 141 -3.8250 1.00000 142 -3.8187 1.00000 143 -3.7831 1.00000 144 -3.7643 1.00000 145 -3.7461 1.00000 146 -3.6632 1.00000 147 -3.6439 1.00000 148 -3.6400 1.00000 149 -3.6320 1.00000 150 -3.6283 1.00000 151 -3.6184 1.00000 152 -3.5985 1.00000 153 -3.5748 1.00000 154 -3.5483 1.00000 155 -3.5473 1.00000 156 -3.5279 1.00000 157 -3.5175 1.00000 158 -3.5112 1.00000 159 -3.4822 1.00000 160 -3.4711 1.00000 161 -3.4432 1.00000 162 -3.4408 1.00000 163 -3.4297 1.00000 164 -3.4259 1.00000 165 -3.4184 1.00000 166 -3.3971 1.00000 167 -3.3889 1.00000 168 -3.3816 1.00000 169 -3.3650 1.00000 170 -3.3206 1.00000 171 -3.3096 1.00000 172 -3.2951 1.00000 173 -3.2879 1.00000 174 -3.2821 1.00000 175 -3.2749 1.00000 176 -3.2584 1.00000 177 -3.2540 1.00000 178 -3.2325 1.00000 179 -3.2248 1.00000 180 -3.2196 1.00000 181 -3.1758 1.00000 182 -3.1580 1.00000 183 -3.1455 1.00000 184 -3.1240 1.00000 185 -3.1188 1.00000 186 -3.1051 1.00000 187 -3.0988 1.00000 188 -3.0720 1.00000 189 -3.0703 1.00000 190 -3.0666 1.00000 191 -3.0579 1.00000 192 -3.0430 1.00000 193 -3.0392 1.00000 194 -3.0379 1.00000 195 -3.0321 1.00000 196 -3.0217 1.00000 197 -2.9702 1.00000 198 -2.9598 1.00000 199 -2.8931 1.00000 200 -2.8675 1.00000 201 -2.8646 1.00000 202 -2.7965 1.00000 203 -2.7765 1.00000 204 -2.7731 1.00000 205 -2.7576 1.00000 206 -2.7511 1.00000 207 -2.7169 1.00000 208 -2.6784 1.00000 209 -2.6552 1.00000 210 -2.6516 1.00000 211 -2.6417 1.00000 212 -2.6217 1.00000 213 -2.6050 1.00000 214 -2.4886 1.00000 215 -2.4842 1.00000 216 -2.4731 1.00000 217 -2.4698 1.00000 218 -2.4521 1.00000 219 -2.4270 1.00000 220 -2.3257 1.00000 221 -2.3140 1.00000 222 -2.3127 1.00000 223 -2.3101 1.00000 224 -2.3016 1.00000 225 -2.2992 1.00000 226 -2.2905 1.00000 227 -2.2845 1.00000 228 -2.2783 1.00000 229 -2.2718 1.00000 230 -2.2511 1.00000 231 -2.2327 1.00000 232 -2.2075 1.00000 233 -2.1991 1.00000 234 -2.1902 1.00000 235 -2.1801 1.00000 236 -2.1195 1.00000 237 -2.1066 1.00000 238 -2.0907 1.00000 239 -2.0836 1.00000 240 -2.0695 1.00000 241 -2.0399 1.00000 242 -2.0207 1.00000 243 -1.9984 1.00000 244 -1.9461 1.00000 245 -1.9240 1.00000 246 -1.8942 1.00000 247 -1.8905 1.00000 248 -1.8472 1.00000 249 -1.8420 1.00000 250 -1.8355 1.00000 251 -1.8194 1.00000 252 -1.7414 1.00000 253 -1.7328 1.00000 254 -1.7158 1.00000 255 -1.7041 1.00000 256 -1.6379 1.00000 257 -1.6346 1.00000 258 -1.5876 1.00000 259 -1.5422 1.00000 260 -1.5373 1.00000 261 -1.5209 1.00000 262 -1.5060 1.00000 263 -1.5037 1.00000 264 -1.4866 1.00000 265 -1.4638 1.00000 266 -1.4428 1.00000 267 -1.4240 1.00000 268 -1.3554 1.00000 269 -1.3370 1.00000 270 -1.3274 1.00000 271 -1.3218 1.00000 272 -1.3178 1.00000 273 -1.3096 1.00000 274 -1.2665 1.00000 275 -1.2633 1.00000 276 -1.2476 1.00000 277 -1.2385 1.00000 278 -1.2332 1.00000 279 -1.2231 1.00000 280 -1.2184 1.00000 281 -1.2005 1.00000 282 -1.1853 1.00000 283 -1.1714 1.00000 284 -1.1582 1.00000 285 -1.1383 1.00000 286 -1.1196 1.00000 287 -1.1034 1.00000 288 -1.0852 1.00000 289 -1.0641 1.00000 290 -1.0325 1.00000 291 -1.0304 1.00000 292 -0.9805 1.00000 293 -0.9743 1.00000 294 -0.9683 1.00000 295 -0.9557 1.00000 296 -0.9476 1.00000 297 -0.9399 1.00000 298 -0.8075 1.00000 299 -0.8034 1.00000 300 -0.7809 1.00000 301 -0.7568 1.00000 302 -0.7482 1.00000 303 -0.7416 1.00000 304 -0.7061 1.00000 305 -0.6961 1.00000 306 -0.6842 1.00000 307 -0.6407 1.00000 308 -0.6302 1.00000 309 -0.6088 1.00000 310 -0.5761 1.00000 311 -0.5664 1.00000 312 -0.5641 1.00000 313 -0.5473 1.00000 314 -0.5146 1.00000 315 -0.5011 1.00000 316 -0.4969 1.00000 317 -0.4516 1.00000 318 -0.4466 1.00000 319 -0.4431 1.00000 320 -0.4340 1.00000 321 -0.3919 1.00000 322 -0.3828 1.00000 323 -0.3487 1.00000 324 -0.3459 1.00000 325 -0.3254 1.00000 326 -0.3243 1.00000 327 -0.3177 1.00000 328 -0.3113 1.00001 329 -0.3006 1.00002 330 -0.2678 1.00074 331 -0.2648 1.00098 332 -0.2571 1.00193 333 -0.2539 1.00250 334 -0.2424 1.00595 335 -0.2349 1.00974 336 -0.2264 1.01568 337 -0.1414 0.55832 338 -0.1255 0.29604 339 -0.1228 0.25496 340 -0.1157 0.16157 341 -0.0691 -0.03256 342 -0.0633 -0.02794 343 -0.0561 -0.02130 344 -0.0535 -0.01903 345 -0.0507 -0.01663 346 -0.0482 -0.01456 347 -0.0219 -0.00248 348 -0.0195 -0.00203 349 0.1069 -0.00000 350 0.1275 -0.00000 351 0.1405 -0.00000 352 0.1596 -0.00000 353 0.1609 -0.00000 354 0.1940 -0.00000 355 0.1990 -0.00000 356 0.2119 -0.00000 357 0.3890 -0.00000 358 0.5239 -0.00000 359 0.5403 -0.00000 360 0.5409 -0.00000 361 0.6367 -0.00000 362 0.6623 -0.00000 363 0.7237 -0.00000 364 0.7292 -0.00000 365 0.7785 -0.00000 366 1.3045 0.00000 367 1.4622 0.00000 368 1.4864 0.00000 369 1.5063 0.00000 370 1.6419 0.00000 371 1.7235 0.00000 372 1.7762 0.00000 373 1.8449 0.00000 374 1.8491 0.00000 375 1.8984 0.00000 376 1.9885 0.00000 377 2.0382 0.00000 378 2.1709 0.00000 379 2.1746 0.00000 380 2.3517 0.00000 381 2.3612 0.00000 382 2.7783 0.00000 383 2.8476 0.00000 384 2.8610 0.00000 385 2.8782 0.00000 386 3.0206 0.00000 387 3.1322 0.00000 388 3.3641 0.00000 389 3.3989 0.00000 390 3.4026 0.00000 391 3.4455 0.00000 392 3.6056 0.00000 393 3.8696 0.00000 394 3.9052 0.00000 395 4.0481 0.00000 396 4.1073 0.00000 397 4.1652 0.00000 398 4.1749 0.00000 399 4.2887 0.00000 400 4.3450 0.00000 401 4.4000 0.00000 402 4.8148 0.00000 403 5.1247 0.00000 404 5.1313 0.00000 405 5.1661 0.00000 406 5.3100 0.00000 407 5.3464 0.00000 408 5.3912 0.00000 409 5.4860 0.00000 410 5.5189 0.00000 411 5.5567 0.00000 412 5.5854 0.00000 413 5.6332 0.00000 414 5.8080 0.00000 415 5.8253 0.00000 416 5.8649 0.00000 417 5.8965 0.00000 418 5.9377 0.00000 419 5.9547 0.00000 420 6.0092 0.00000 421 6.0483 0.00000 422 6.0579 0.00000 423 6.0661 0.00000 424 6.0760 0.00000 425 6.0820 0.00000 426 6.1377 0.00000 427 6.1732 0.00000 428 6.2953 0.00000 429 6.3622 0.00000 430 6.4511 0.00000 431 6.5209 0.00000 432 6.6175 0.00000 433 6.7073 0.00000 434 6.7617 0.00000 435 6.8067 0.00000 436 6.8322 0.00000 437 6.8452 0.00000 438 6.8581 0.00000 439 6.8717 0.00000 440 6.9022 0.00000 441 6.9391 0.00000 442 6.9513 0.00000 443 7.0038 0.00000 444 7.0346 0.00000 445 7.0818 0.00000 446 7.1259 0.00000 447 7.2600 0.00000 448 8.4167 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -26.5818 1.00000 2 -23.1593 1.00000 3 -21.2879 1.00000 4 -20.1682 1.00000 5 -11.0771 1.00000 6 -10.0838 1.00000 7 -9.4996 1.00000 8 -9.0314 1.00000 9 -9.0255 1.00000 10 -9.0202 1.00000 11 -8.6170 1.00000 12 -8.1586 1.00000 13 -7.6922 1.00000 14 -7.6859 1.00000 15 -7.6845 1.00000 16 -7.3285 1.00000 17 -7.3266 1.00000 18 -7.3238 1.00000 19 -6.8657 1.00000 20 -6.8574 1.00000 21 -6.8536 1.00000 22 -6.8482 1.00000 23 -6.8462 1.00000 24 -6.8449 1.00000 25 -6.5931 1.00000 26 -6.5820 1.00000 27 -6.5779 1.00000 28 -6.5617 1.00000 29 -6.5550 1.00000 30 -6.5521 1.00000 31 -6.5447 1.00000 32 -6.4967 1.00000 33 -6.4933 1.00000 34 -6.4892 1.00000 35 -6.4870 1.00000 36 -6.4842 1.00000 37 -6.4816 1.00000 38 -6.3563 1.00000 39 -6.3500 1.00000 40 -6.3457 1.00000 41 -6.3405 1.00000 42 -6.3382 1.00000 43 -6.3334 1.00000 44 -6.2923 1.00000 45 -6.2890 1.00000 46 -6.2834 1.00000 47 -6.0480 1.00000 48 -6.0467 1.00000 49 -6.0436 1.00000 50 -6.0425 1.00000 51 -6.0403 1.00000 52 -6.0382 1.00000 53 -5.9253 1.00000 54 -5.9177 1.00000 55 -5.9142 1.00000 56 -5.8714 1.00000 57 -5.8528 1.00000 58 -5.8515 1.00000 59 -5.8492 1.00000 60 -5.8460 1.00000 61 -5.8437 1.00000 62 -5.6345 1.00000 63 -5.5675 1.00000 64 -5.5622 1.00000 65 -5.5586 1.00000 66 -5.5492 1.00000 67 -5.5471 1.00000 68 -5.5441 1.00000 69 -5.5403 1.00000 70 -5.5346 1.00000 71 -5.5282 1.00000 72 -5.5087 1.00000 73 -5.5032 1.00000 74 -5.4833 1.00000 75 -5.4233 1.00000 76 -5.4124 1.00000 77 -5.4063 1.00000 78 -5.3980 1.00000 79 -5.3967 1.00000 80 -5.3925 1.00000 81 -5.2935 1.00000 82 -5.2828 1.00000 83 -5.2763 1.00000 84 -5.2102 1.00000 85 -5.1288 1.00000 86 -5.0600 1.00000 87 -5.0583 1.00000 88 -5.0358 1.00000 89 -4.9335 1.00000 90 -4.9325 1.00000 91 -4.9283 1.00000 92 -4.9247 1.00000 93 -4.9228 1.00000 94 -4.9095 1.00000 95 -4.9028 1.00000 96 -4.9011 1.00000 97 -4.8932 1.00000 98 -4.8895 1.00000 99 -4.8427 1.00000 100 -4.7823 1.00000 101 -4.7803 1.00000 102 -4.7774 1.00000 103 -4.6718 1.00000 104 -4.5950 1.00000 105 -4.5915 1.00000 106 -4.5788 1.00000 107 -4.5744 1.00000 108 -4.5705 1.00000 109 -4.5665 1.00000 110 -4.5497 1.00000 111 -4.4350 1.00000 112 -4.4323 1.00000 113 -4.4280 1.00000 114 -4.3204 1.00000 115 -4.3146 1.00000 116 -4.2968 1.00000 117 -4.2175 1.00000 118 -4.2132 1.00000 119 -4.2080 1.00000 120 -4.2032 1.00000 121 -4.1989 1.00000 122 -4.1960 1.00000 123 -4.1900 1.00000 124 -4.1881 1.00000 125 -4.1845 1.00000 126 -4.1807 1.00000 127 -4.1768 1.00000 128 -4.1605 1.00000 129 -3.9261 1.00000 130 -3.9133 1.00000 131 -3.9061 1.00000 132 -3.8994 1.00000 133 -3.8834 1.00000 134 -3.8742 1.00000 135 -3.8708 1.00000 136 -3.8695 1.00000 137 -3.8497 1.00000 138 -3.8195 1.00000 139 -3.8125 1.00000 140 -3.7557 1.00000 141 -3.7436 1.00000 142 -3.7397 1.00000 143 -3.7291 1.00000 144 -3.7229 1.00000 145 -3.7110 1.00000 146 -3.6851 1.00000 147 -3.6471 1.00000 148 -3.6338 1.00000 149 -3.6285 1.00000 150 -3.6238 1.00000 151 -3.6202 1.00000 152 -3.6145 1.00000 153 -3.6097 1.00000 154 -3.5919 1.00000 155 -3.5751 1.00000 156 -3.5627 1.00000 157 -3.5593 1.00000 158 -3.5505 1.00000 159 -3.5394 1.00000 160 -3.5234 1.00000 161 -3.5096 1.00000 162 -3.4826 1.00000 163 -3.4764 1.00000 164 -3.4490 1.00000 165 -3.4239 1.00000 166 -3.4202 1.00000 167 -3.3801 1.00000 168 -3.3446 1.00000 169 -3.3439 1.00000 170 -3.3410 1.00000 171 -3.3351 1.00000 172 -3.3285 1.00000 173 -3.3230 1.00000 174 -3.3203 1.00000 175 -3.3189 1.00000 176 -3.2976 1.00000 177 -3.2872 1.00000 178 -3.2810 1.00000 179 -3.2675 1.00000 180 -3.2519 1.00000 181 -3.2455 1.00000 182 -3.2346 1.00000 183 -3.1997 1.00000 184 -3.1912 1.00000 185 -3.1824 1.00000 186 -3.1667 1.00000 187 -3.1609 1.00000 188 -3.1456 1.00000 189 -3.1033 1.00000 190 -3.0890 1.00000 191 -3.0467 1.00000 192 -3.0189 1.00000 193 -3.0145 1.00000 194 -3.0110 1.00000 195 -2.9961 1.00000 196 -2.9344 1.00000 197 -2.9049 1.00000 198 -2.9020 1.00000 199 -2.8870 1.00000 200 -2.8826 1.00000 201 -2.8617 1.00000 202 -2.8383 1.00000 203 -2.8294 1.00000 204 -2.7804 1.00000 205 -2.7444 1.00000 206 -2.7165 1.00000 207 -2.7114 1.00000 208 -2.6979 1.00000 209 -2.6217 1.00000 210 -2.6036 1.00000 211 -2.5913 1.00000 212 -2.3557 1.00000 213 -2.3465 1.00000 214 -2.3313 1.00000 215 -2.2774 1.00000 216 -2.2615 1.00000 217 -2.2598 1.00000 218 -2.2540 1.00000 219 -2.2510 1.00000 220 -2.2497 1.00000 221 -2.2369 1.00000 222 -2.2185 1.00000 223 -2.2105 1.00000 224 -2.1901 1.00000 225 -2.1698 1.00000 226 -2.1598 1.00000 227 -2.1508 1.00000 228 -2.1324 1.00000 229 -2.1176 1.00000 230 -2.1045 1.00000 231 -2.1005 1.00000 232 -2.0959 1.00000 233 -2.0933 1.00000 234 -2.0791 1.00000 235 -2.0734 1.00000 236 -2.0554 1.00000 237 -2.0371 1.00000 238 -1.9910 1.00000 239 -1.9833 1.00000 240 -1.9772 1.00000 241 -1.9716 1.00000 242 -1.9641 1.00000 243 -1.9602 1.00000 244 -1.9408 1.00000 245 -1.9224 1.00000 246 -1.8831 1.00000 247 -1.8459 1.00000 248 -1.8383 1.00000 249 -1.8336 1.00000 250 -1.8270 1.00000 251 -1.8178 1.00000 252 -1.8085 1.00000 253 -1.8029 1.00000 254 -1.7966 1.00000 255 -1.7809 1.00000 256 -1.7764 1.00000 257 -1.7406 1.00000 258 -1.7362 1.00000 259 -1.7321 1.00000 260 -1.7079 1.00000 261 -1.5426 1.00000 262 -1.5075 1.00000 263 -1.4912 1.00000 264 -1.4125 1.00000 265 -1.3938 1.00000 266 -1.3824 1.00000 267 -1.3664 1.00000 268 -1.3319 1.00000 269 -1.3280 1.00000 270 -1.3262 1.00000 271 -1.3208 1.00000 272 -1.3076 1.00000 273 -1.3018 1.00000 274 -1.2251 1.00000 275 -1.2187 1.00000 276 -1.2082 1.00000 277 -1.1202 1.00000 278 -1.1188 1.00000 279 -1.1161 1.00000 280 -1.1126 1.00000 281 -1.1105 1.00000 282 -1.1091 1.00000 283 -1.0973 1.00000 284 -1.0840 1.00000 285 -1.0560 1.00000 286 -0.9903 1.00000 287 -0.9812 1.00000 288 -0.9640 1.00000 289 -0.9589 1.00000 290 -0.9562 1.00000 291 -0.9527 1.00000 292 -0.9471 1.00000 293 -0.9445 1.00000 294 -0.9374 1.00000 295 -0.9341 1.00000 296 -0.9294 1.00000 297 -0.9195 1.00000 298 -0.9147 1.00000 299 -0.9093 1.00000 300 -0.9024 1.00000 301 -0.8485 1.00000 302 -0.8362 1.00000 303 -0.7968 1.00000 304 -0.7497 1.00000 305 -0.6649 1.00000 306 -0.6585 1.00000 307 -0.6546 1.00000 308 -0.6458 1.00000 309 -0.6423 1.00000 310 -0.6314 1.00000 311 -0.5478 1.00000 312 -0.5432 1.00000 313 -0.5400 1.00000 314 -0.4707 1.00000 315 -0.4692 1.00000 316 -0.4668 1.00000 317 -0.4653 1.00000 318 -0.4565 1.00000 319 -0.4494 1.00000 320 -0.4357 1.00000 321 -0.4281 1.00000 322 -0.4215 1.00000 323 -0.3742 1.00000 324 -0.3675 1.00000 325 -0.3652 1.00000 326 -0.3617 1.00000 327 -0.3604 1.00000 328 -0.3586 1.00000 329 -0.3222 1.00000 330 -0.3179 1.00000 331 -0.3153 1.00000 332 -0.3081 1.00001 333 -0.3060 1.00001 334 -0.3050 1.00001 335 -0.3024 1.00002 336 -0.2980 1.00003 337 -0.2922 1.00006 338 -0.2886 1.00009 339 -0.2821 1.00018 340 -0.2709 1.00055 341 -0.2651 1.00095 342 -0.2453 1.00483 343 -0.2087 1.03127 344 -0.0291 -0.00431 345 -0.0229 -0.00268 346 -0.0184 -0.00185 347 -0.0155 -0.00145 348 -0.0096 -0.00085 349 -0.0051 -0.00056 350 0.0285 -0.00001 351 0.0318 -0.00001 352 0.0342 -0.00001 353 0.3150 -0.00000 354 0.3166 -0.00000 355 0.3250 -0.00000 356 0.3274 -0.00000 357 0.3309 -0.00000 358 0.3335 -0.00000 359 0.5427 -0.00000 360 0.5483 -0.00000 361 0.5534 -0.00000 362 0.5573 -0.00000 363 0.5595 -0.00000 364 0.5629 -0.00000 365 0.6537 -0.00000 366 0.6816 -0.00000 367 0.7051 -0.00000 368 1.0354 -0.00000 369 1.1079 -0.00000 370 1.1711 -0.00000 371 1.5098 0.00000 372 1.5919 0.00000 373 1.5976 0.00000 374 1.6026 0.00000 375 1.6201 0.00000 376 1.6760 0.00000 377 1.8985 0.00000 378 2.5568 0.00000 379 2.6590 0.00000 380 2.6883 0.00000 381 2.7631 0.00000 382 2.7840 0.00000 383 2.8483 0.00000 384 3.1606 0.00000 385 3.1690 0.00000 386 3.1756 0.00000 387 3.5194 0.00000 388 3.6440 0.00000 389 3.6523 0.00000 390 3.6792 0.00000 391 3.8577 0.00000 392 3.8792 0.00000 393 3.8866 0.00000 394 3.9004 0.00000 395 3.9395 0.00000 396 4.0506 0.00000 397 4.1155 0.00000 398 4.1388 0.00000 399 4.2082 0.00000 400 4.5145 0.00000 401 4.5288 0.00000 402 4.5462 0.00000 403 4.7717 0.00000 404 4.8166 0.00000 405 4.8238 0.00000 406 4.9434 0.00000 407 5.0761 0.00000 408 5.3475 0.00000 409 5.3960 0.00000 410 5.4434 0.00000 411 5.4826 0.00000 412 5.5751 0.00000 413 5.6164 0.00000 414 5.7858 0.00000 415 5.7978 0.00000 416 5.8820 0.00000 417 5.9194 0.00000 418 5.9499 0.00000 419 5.9635 0.00000 420 6.0558 0.00000 421 6.0853 0.00000 422 6.1142 0.00000 423 6.1334 0.00000 424 6.1689 0.00000 425 6.2674 0.00000 426 6.4200 0.00000 427 6.4473 0.00000 428 6.5104 0.00000 429 6.5322 0.00000 430 6.5368 0.00000 431 6.5553 0.00000 432 6.5821 0.00000 433 6.6126 0.00000 434 6.6600 0.00000 435 6.6902 0.00000 436 6.7205 0.00000 437 6.7428 0.00000 438 6.7795 0.00000 439 7.0179 0.00000 440 7.0618 0.00000 441 7.0823 0.00000 442 7.1334 0.00000 443 7.2022 0.00000 444 7.2489 0.00000 445 7.4072 0.00000 446 7.4291 0.00000 447 7.5998 0.00000 448 7.8225 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 -6.662 0.000 0.000 -0.012 -0.000 -6.760 0.000 0.000 0.000 -6.543 -0.001 0.000 -0.010 0.000 -6.644 -0.001 0.000 -0.001 -6.536 0.000 0.000 0.000 -0.001 -6.637 -0.012 0.000 0.000 -6.545 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.662 -0.000 -0.010 0.000 -6.760 0.000 0.000 -0.012 -0.000 -6.842 0.000 0.000 0.000 -6.644 -0.001 0.000 -0.010 0.000 -6.729 -0.001 0.000 -0.001 -6.637 0.000 0.000 0.000 -0.001 -6.722 -0.012 0.000 0.000 -6.646 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.760 -0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.002 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.662 0.000 0.000 -0.012 -0.000 -6.760 0.000 0.000 0.000 -6.543 -0.001 0.000 -0.010 0.000 -6.644 -0.001 0.000 -0.001 -6.536 0.000 0.000 0.000 -0.001 -6.637 -0.012 0.000 0.000 -6.545 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.662 -0.000 -0.010 0.000 -6.760 0.000 0.000 -0.012 -0.000 -6.842 0.000 0.000 0.000 -6.644 -0.001 0.000 -0.010 0.000 -6.729 -0.001 0.000 -0.001 -6.637 0.000 0.000 0.000 -0.001 -6.722 -0.012 0.000 0.000 -6.646 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.760 -0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.002 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.142 -0.001 0.004 -0.229 -0.002 -2.111 0.001 -0.002 0.049 0.001 0.000 0.000 0.000 -0.000 -0.051 0.000 -0.001 4.055 -0.018 0.002 -0.221 0.001 -2.234 0.008 -0.000 0.053 -0.011 0.003 -0.264 -0.001 -0.001 0.015 0.004 -0.018 4.325 0.006 -0.013 -0.002 0.008 -2.748 -0.004 0.009 0.862 -0.143 -0.001 -0.324 -0.000 0.000 -0.229 0.002 0.006 4.013 0.002 0.057 -0.000 -0.004 -2.212 -0.000 0.004 -0.001 -0.000 0.000 -0.265 0.000 -0.002 -0.221 -0.013 0.002 3.143 0.001 0.044 0.009 -0.000 -2.114 -0.006 0.001 -0.050 0.001 0.001 0.003 -2.111 0.001 -0.002 0.057 0.001 2.710 -0.001 0.001 0.072 -0.001 -0.001 0.000 -0.000 0.000 0.050 0.000 0.001 -2.234 0.008 -0.000 0.044 -0.001 2.248 -0.001 -0.001 0.074 0.008 -0.001 0.249 0.002 0.000 -0.017 -0.002 0.008 -2.748 -0.004 0.009 0.001 -0.001 2.944 0.002 -0.007 -0.750 0.100 0.001 0.378 0.000 0.000 0.049 -0.000 -0.004 -2.212 -0.000 0.072 -0.001 0.002 2.239 -0.001 -0.003 0.001 0.000 -0.000 0.251 -0.000 0.001 0.053 0.009 -0.000 -2.114 -0.001 0.074 -0.007 -0.001 2.715 0.005 -0.000 0.049 -0.000 -0.001 -0.003 0.000 -0.011 0.862 0.004 -0.006 -0.001 0.008 -0.750 -0.003 0.005 2.316 -0.469 0.002 0.188 -0.001 -0.000 0.000 0.003 -0.143 -0.001 0.001 0.000 -0.001 0.100 0.001 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.264 -0.001 -0.000 -0.050 -0.000 0.249 0.001 0.000 0.049 0.002 -0.000 0.279 0.000 -0.000 -0.014 -0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000 -0.051 -0.001 -0.000 -0.265 0.001 0.050 0.000 0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000 0.000 0.015 0.000 0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 -0.000 0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75907 E6 (eV) : -19.9744 E8 (eV) : -17.7847 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389341.32810388527.18106************ -493.94113 -210.91657 -47.53782 Hartree399552.58232399025.83337************ -282.42142 -198.20281 22.74354 E(xc) -2993.73592 -2994.13108 -3012.01034 -0.67023 -0.13957 -0.22666 Local ************************806759.37143 745.53418 412.39818 7.57713 n-local 313.22244 299.11947 233.56809 -2.20249 3.51958 1.82466 augment 3337.14783 3338.91624 3450.48510 0.70935 -1.37270 0.13689 Kinetic 9877.40899 9887.38935 10172.60324 24.96165 -5.90323 10.77859 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.71065 -39.63780 -26.55401 0.02124 0.01756 0.01453 ------------------------------------------------------------------------------------- Total -33.28309 -59.44581 14.48285 -8.00885 -0.59956 -4.68914 in kB -17.24254 -30.79632 7.50294 -4.14904 -0.31060 -2.42924 external pressure = -13.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.466E+00 0.332E+00 0.287E+04 0.455E+00 -.294E+00 -.287E+04 0.163E-01 -.416E-01 -.102E+01 -.221E-03 0.333E-03 -.387E-02 0.432E+00 -.391E+00 0.288E+04 -.416E+00 0.392E+00 -.287E+04 -.100E-01 -.289E-02 -.978E+00 -.434E-03 0.146E-02 -.308E-02 0.499E+00 -.357E+00 0.287E+04 -.463E+00 0.370E+00 -.287E+04 -.368E-01 -.170E-01 -.103E+01 -.138E-02 -.857E-04 -.311E-02 0.146E+01 -.135E+01 0.287E+04 -.145E+01 0.136E+01 -.287E+04 -.147E-01 -.778E-02 -.102E+01 -.174E-03 0.150E-03 -.287E-02 0.727E+00 0.162E+01 0.287E+04 -.743E+00 -.159E+01 -.287E+04 0.198E-01 -.301E-01 -.106E+01 0.942E-03 -.108E-02 -.337E-02 0.777E+00 0.138E+01 0.287E+04 -.766E+00 -.135E+01 -.287E+04 -.130E-01 -.322E-01 -.109E+01 -.520E-04 -.668E-03 -.300E-02 -.348E+00 0.219E+01 0.287E+04 0.363E+00 -.215E+01 -.287E+04 -.133E-01 -.433E-01 -.106E+01 -.121E-02 -.102E-02 -.332E-02 0.153E+01 0.246E+00 0.287E+04 -.152E+01 -.262E+00 -.287E+04 -.144E-01 0.149E-01 -.104E+01 0.852E-03 -.603E-04 -.251E-02 -.415E+00 -.181E+01 0.287E+04 0.410E+00 0.181E+01 -.286E+04 0.824E-02 -.704E-02 -.102E+01 0.447E-03 0.312E-03 -.299E-02 -.431E+00 -.115E+01 0.288E+04 0.397E+00 0.117E+01 -.287E+04 0.364E-01 -.191E-01 -.103E+01 0.135E-02 -.111E-03 -.323E-02 -.163E+01 -.837E+00 0.287E+04 0.161E+01 0.831E+00 -.287E+04 0.288E-01 0.540E-02 -.991E+00 0.163E-03 0.157E-02 -.315E-02 0.288E+00 -.145E+01 0.288E+04 -.290E+00 0.148E+01 -.288E+04 0.243E-02 -.316E-01 -.103E+01 0.250E-03 -.463E-03 -.262E-02 -.148E+01 0.949E+00 0.287E+04 0.147E+01 -.956E+00 -.287E+04 0.309E-02 0.952E-02 -.106E+01 -.777E-03 0.301E-03 -.256E-02 -.749E+00 0.109E+01 0.288E+04 0.759E+00 -.107E+01 -.287E+04 -.143E-01 -.179E-01 -.105E+01 -.895E-03 -.707E-03 -.228E-02 -.802E+00 0.504E+00 0.287E+04 0.802E+00 -.512E+00 -.287E+04 0.403E-02 0.975E-02 -.100E+01 -.251E-04 0.907E-03 -.215E-02 0.492E+00 0.542E+00 0.288E+04 -.498E+00 -.525E+00 -.288E+04 0.964E-02 -.148E-01 -.106E+01 0.116E-02 -.829E-03 -.228E-02 0.279E+00 -.201E+01 0.106E+04 -.289E+00 0.203E+01 -.106E+04 0.109E-01 -.223E-01 -.362E+00 0.881E-03 0.103E-02 -.963E-02 -.170E+01 0.353E+00 0.107E+04 0.169E+01 -.311E+00 -.107E+04 -.774E-02 -.382E-01 -.429E+00 -.309E-03 -.114E-02 -.951E-02 -.232E+01 -.268E+01 0.107E+04 0.233E+01 0.271E+01 -.107E+04 -.178E-01 -.346E-01 -.358E+00 -.132E-02 0.968E-03 -.943E-02 0.303E+01 0.472E+00 0.108E+04 -.303E+01 -.430E+00 -.108E+04 0.733E-02 -.348E-01 -.305E+00 0.226E-02 -.130E-02 -.940E-02 -.136E+00 0.129E+01 0.106E+04 0.136E+00 -.130E+01 -.106E+04 -.511E-02 0.431E-02 -.372E+00 -.165E-03 0.252E-02 -.938E-02 0.248E+01 0.376E+01 0.107E+04 -.243E+01 -.377E+01 -.107E+04 -.493E-01 0.485E-02 -.394E+00 0.124E-02 0.191E-03 -.913E-02 0.460E+00 -.145E+01 0.107E+04 -.432E+00 0.144E+01 -.107E+04 -.339E-01 -.179E-01 -.350E+00 0.830E-04 0.102E-02 -.947E-02 0.106E+01 0.241E+01 0.106E+04 -.101E+01 -.241E+01 -.106E+04 -.548E-01 0.561E-02 -.432E+00 0.118E-02 -.106E-02 -.942E-02 -.318E+01 0.241E+00 0.107E+04 0.316E+01 -.191E+00 -.107E+04 0.141E-01 -.319E-01 -.392E+00 -.220E-02 -.112E-02 -.917E-02 -.485E+00 -.549E+01 0.107E+04 0.484E+00 0.549E+01 -.107E+04 0.987E-02 -.138E-02 -.332E+00 -.801E-03 -.333E-03 -.943E-02 0.180E+01 0.696E+00 0.108E+04 -.179E+01 -.695E+00 -.108E+04 -.384E-02 0.148E-01 -.301E+00 0.238E-03 -.131E-02 -.903E-02 0.236E+01 -.469E+01 0.107E+04 -.236E+01 0.469E+01 -.107E+04 0.875E-02 -.418E-02 -.347E+00 0.125E-02 -.328E-03 -.958E-02 -.261E+01 0.372E+01 0.106E+04 0.260E+01 -.372E+01 -.106E+04 0.106E-01 0.600E-02 -.396E+00 -.129E-02 -.768E-03 -.943E-02 -.277E+00 0.492E+00 0.106E+04 0.253E+00 -.514E+00 -.106E+04 0.319E-01 0.224E-01 -.417E+00 -.122E-03 0.137E-02 -.957E-02 -.543E+00 0.525E+01 0.107E+04 0.499E+00 -.526E+01 -.107E+04 0.396E-01 0.233E-02 -.413E+00 -.112E-02 0.412E-03 -.907E-02 0.950E-01 -.226E+01 0.105E+04 -.908E-01 0.217E+01 -.105E+04 -.256E-03 0.842E-01 -.500E+00 0.208E-03 -.136E-03 -.968E-02 0.982E+01 0.168E+02 -.745E+03 -.977E+01 -.168E+02 0.745E+03 -.773E-01 -.226E-03 0.241E+00 0.290E-03 -.194E-03 -.102E-01 0.141E+02 -.479E+01 -.732E+03 -.141E+02 0.478E+01 0.732E+03 0.378E-01 0.128E-01 0.376E+00 0.170E-02 -.131E-02 -.985E-02 0.804E+01 0.904E+01 -.762E+03 -.810E+01 -.903E+01 0.762E+03 0.763E-01 0.372E-02 0.409E+00 0.191E-02 -.890E-03 -.994E-02 0.183E+01 -.394E+01 -.764E+03 -.186E+01 0.391E+01 0.763E+03 0.224E-01 0.348E-01 0.415E+00 0.958E-03 -.610E-03 -.914E-02 0.291E+01 0.135E+02 -.778E+03 -.288E+01 -.135E+02 0.778E+03 -.238E-01 0.676E-02 0.351E+00 -.621E-03 0.185E-02 -.985E-02 -.440E+01 -.602E+01 -.780E+03 0.439E+01 0.601E+01 0.780E+03 0.807E-02 0.127E-01 0.396E+00 -.401E-03 0.174E-02 -.908E-02 0.231E+01 0.553E+01 -.780E+03 -.231E+01 -.554E+01 0.780E+03 -.373E-02 0.999E-02 0.385E+00 0.500E-03 0.146E-02 -.996E-02 0.692E+01 -.558E+01 -.773E+03 -.691E+01 0.564E+01 0.772E+03 -.222E-01 -.802E-01 0.397E+00 0.720E-03 0.868E-03 -.949E-02 -.154E+02 -.731E+01 -.746E+03 0.154E+02 0.725E+01 0.745E+03 -.375E-01 0.547E-01 0.354E+00 -.173E-02 -.560E-03 -.891E-02 -.741E+01 0.139E+02 -.742E+03 0.751E+01 -.140E+02 0.742E+03 -.113E+00 0.270E-01 0.457E+00 -.187E-02 -.371E-03 -.967E-02 -.137E+01 -.746E+01 -.719E+03 0.133E+01 0.744E+01 0.719E+03 0.411E-01 -.366E-02 0.303E+00 -.931E-03 -.121E-02 -.964E-02 -.951E+01 0.546E+01 -.771E+03 0.948E+01 -.552E+01 0.771E+03 0.383E-02 0.864E-01 0.364E+00 -.332E-03 -.116E-02 -.926E-02 -.646E+01 -.157E+02 -.755E+03 0.646E+01 0.158E+02 0.754E+03 0.105E-01 -.130E+00 0.440E+00 -.787E-03 0.484E-03 -.940E-02 -.203E+01 -.120E+01 -.786E+03 0.200E+01 0.122E+01 0.786E+03 0.278E-01 -.226E-01 0.369E+00 0.540E-03 -.841E-04 -.973E-02 0.424E+01 -.186E+02 -.775E+03 -.425E+01 0.185E+02 0.775E+03 -.195E-02 0.975E-01 0.176E+00 0.471E-03 -.391E-03 -.969E-02 -.305E+01 0.629E+01 -.783E+03 0.305E+01 -.628E+01 0.783E+03 -.171E-01 -.660E-02 0.350E+00 -.416E-03 0.374E-03 -.970E-02 0.124E+02 0.591E+02 -.243E+04 -.124E+02 -.595E+02 0.243E+04 -.882E-02 0.450E+00 0.128E+01 -.571E-03 -.261E-03 -.407E-02 0.252E+02 0.562E+02 -.261E+04 -.252E+02 -.564E+02 0.260E+04 0.119E-01 0.203E+00 0.916E+00 0.155E-03 0.821E-03 -.411E-02 0.657E+02 0.541E+02 -.250E+04 -.662E+02 -.549E+02 0.250E+04 0.547E+00 0.802E+00 0.208E+01 0.123E-02 -.511E-03 -.401E-02 -.967E+01 0.642E+02 -.258E+04 0.968E+01 -.643E+02 0.258E+04 -.185E-01 0.161E+00 0.810E+00 -.723E-03 0.561E-03 -.360E-02 0.244E+02 -.786E+02 -.246E+04 -.241E+02 0.794E+02 0.245E+04 -.310E+00 -.861E+00 0.236E+01 0.539E-03 -.809E-03 -.355E-02 0.129E+02 -.245E+02 -.262E+04 -.130E+02 0.246E+02 0.262E+04 0.639E-01 -.845E-01 0.857E+00 0.265E-03 0.233E-03 -.308E-02 0.504E+02 -.257E+02 -.257E+04 -.507E+02 0.259E+02 0.257E+04 0.373E+00 -.218E+00 0.118E+01 0.926E-03 -.212E-03 -.293E-02 0.769E+01 0.648E+01 -.264E+04 -.771E+01 -.646E+01 0.264E+04 0.222E-01 -.230E-01 0.942E+00 -.140E-03 0.114E-02 -.301E-02 0.104E+02 0.153E+02 -.264E+04 -.104E+02 -.155E+02 0.264E+04 0.497E-01 0.117E+00 0.932E+00 0.663E-03 -.315E-04 -.365E-02 -.436E+01 0.122E+02 -.262E+04 0.426E+01 -.122E+02 0.261E+04 0.101E+00 0.166E-01 0.952E+00 0.472E-03 -.690E-03 -.288E-02 -.265E+02 0.186E+02 -.263E+04 0.265E+02 -.186E+02 0.263E+04 0.165E-02 0.524E-01 0.904E+00 -.946E-04 -.229E-03 -.321E-02 -.746E+02 0.255E+02 -.252E+04 0.747E+02 -.256E+02 0.252E+04 -.257E+00 0.694E-01 0.645E+00 -.113E-02 -.424E-03 -.300E-02 -.145E+02 -.258E+02 -.263E+04 0.145E+02 0.259E+02 0.263E+04 -.403E-01 -.553E-01 0.974E+00 -.239E-03 0.749E-03 -.316E-02 -.423E+02 -.785E+02 -.246E+04 0.426E+02 0.787E+02 0.246E+04 -.365E+00 -.178E+00 0.105E+01 -.945E-03 -.397E-03 -.322E-02 -.570E+01 -.535E+02 -.262E+04 0.575E+01 0.537E+02 0.262E+04 -.578E-01 -.181E+00 0.978E+00 0.114E-03 -.123E-03 -.326E-02 -.393E+02 -.292E+02 -.261E+04 0.393E+02 0.292E+02 0.261E+04 -.279E-01 -.457E-01 0.984E+00 -.529E-03 0.185E-03 -.244E-02 -.150E+02 0.393E+02 -.248E+03 0.152E+02 -.388E+02 0.248E+03 0.160E+00 0.123E+00 0.172E+01 -.478E-04 0.225E-04 0.143E-03 -.423E+02 -.249E+02 -.204E+03 0.544E+02 0.289E+02 0.166E+03 -.459E+01 -.139E+01 0.158E+02 -.540E-04 -.360E-04 0.957E-04 -.324E+02 0.446E+02 -.317E+03 0.420E+02 -.504E+02 0.321E+03 -.755E+01 0.516E+01 -.349E+01 0.569E-04 -.278E-04 0.121E-03 0.259E+02 -.968E+02 -.334E+03 -.266E+02 0.108E+03 0.339E+03 0.822E+00 -.923E+01 -.333E+01 0.338E-04 -.107E-04 0.156E-03 -.681E+02 -.170E+03 -.172E+04 0.484E+02 0.170E+03 0.177E+04 0.118E+02 -.261E+01 -.293E+02 -.217E-03 -.176E-03 0.665E-03 0.170E+03 -.760E+01 -.181E+04 -.202E+03 -.125E+02 0.178E+04 0.293E+02 0.189E+02 0.258E+02 0.292E-03 -.214E-03 0.619E-03 -.260E+03 0.256E+03 -.163E+04 0.298E+03 -.281E+03 0.162E+04 -.373E+02 0.205E+02 0.226E+01 -.157E-03 0.127E-03 0.112E-02 0.329E+03 -.282E+02 -.167E+04 -.416E+03 0.468E+02 0.167E+04 0.627E+02 -.166E+02 -.452E+01 0.419E-04 -.298E-04 0.120E-02 -.177E+03 -.177E+02 -.176E+04 0.179E+03 0.266E+02 0.178E+04 0.205E+02 -.682E+01 -.152E+02 -.719E-04 -.413E-04 0.130E-02 ----------------------------------------------------------------------------------------------- -.759E+02 -.810E+01 0.955E+01 -.142E-12 0.213E-12 -.243E-10 0.759E+02 0.810E+01 -.915E+01 -.132E-03 -.371E-03 -.398E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00054 6.36632 0.02096 0.004998 -0.003016 -0.002197 9.61737 8.76691 0.01599 0.005350 -0.000480 0.002641 8.23185 6.36728 0.02378 -0.002123 -0.004982 -0.024910 6.84386 8.76703 0.02981 -0.001080 -0.000082 -0.012357 12.38503 3.96475 0.02196 0.005022 -0.000555 -0.009058 11.00272 1.56225 0.03132 -0.001526 -0.000376 -0.000752 9.61718 3.96493 0.02561 0.000676 -0.004032 -0.013522 2.68774 1.56432 0.01996 -0.000189 -0.001224 0.002690 15.15897 8.76663 0.03371 0.003610 -0.000952 -0.004386 13.77073 6.36796 0.01805 0.003934 -0.002501 -0.007422 12.38590 8.76621 0.02291 0.004197 0.000207 0.005117 5.45815 6.36721 0.01971 0.000401 -0.006138 -0.012850 8.23010 1.56239 0.02765 -0.000752 0.002831 0.000227 6.84653 3.96362 0.02274 -0.004674 -0.000329 -0.009877 5.45895 1.56302 0.02580 0.003722 0.002182 -0.007282 4.07208 3.96394 0.01755 0.004808 0.001760 -0.015448 12.38635 7.16120 2.31814 0.001026 -0.001526 0.002218 11.00252 4.75702 2.32006 -0.017915 0.002729 0.007694 9.61778 7.16384 2.31600 -0.009995 -0.000084 -0.007317 13.77104 4.75941 2.30596 0.014300 0.005591 0.016675 11.00265 9.56054 2.32335 -0.005472 -0.006555 0.010181 4.07537 2.36018 2.31845 -0.002125 -0.000440 -0.008653 8.23404 9.56490 2.31554 -0.005369 -0.023001 0.033498 12.39030 2.35530 2.32127 0.005286 0.003494 0.000468 8.23151 4.75915 2.31544 -0.004127 0.017543 -0.012116 6.84193 7.16030 2.31717 0.008559 0.002362 -0.000284 5.45774 4.75715 2.30708 0.003758 0.014791 0.027980 15.15897 7.15892 2.31913 0.006904 -0.003663 0.006404 9.61831 2.35420 2.32322 0.002901 -0.000100 -0.000471 13.77163 9.55987 2.32789 0.007495 0.001678 -0.000112 6.84520 2.35832 2.32288 -0.006118 -0.005485 -0.007660 16.54577 9.55354 2.33730 0.004164 -0.012130 0.005551 5.46152 3.15009 4.57524 -0.032614 -0.001766 -0.066340 4.06624 5.55029 4.55422 0.018065 0.001503 -0.001774 2.67816 3.14952 4.56951 0.024021 0.006478 -0.003464 12.38206 5.54931 4.57010 0.000010 0.001884 -0.023032 6.84517 0.75459 4.58850 0.004299 0.001985 -0.021950 11.00051 7.95532 4.58322 0.004015 0.002118 -0.021315 4.07142 0.75748 4.58303 -0.000147 -0.000120 -0.020024 13.77279 7.96153 4.57867 -0.005536 -0.014529 -0.013144 9.62076 5.55162 4.56987 -0.013668 0.002620 -0.013775 8.24155 3.14844 4.57249 -0.017458 0.018457 0.004124 6.84339 5.55466 4.55861 0.000703 -0.022573 0.022166 11.00404 3.14262 4.58252 -0.020750 0.026170 -0.018972 8.22910 7.97054 4.56616 0.006592 -0.038236 -0.007984 1.29774 0.75270 4.58917 0.001224 -0.007533 -0.020609 5.45807 7.94736 4.59836 -0.005160 -0.006639 -0.022041 9.61836 0.74962 4.59373 -0.009032 0.001140 -0.021998 6.84615 3.93238 6.84097 0.046266 -0.003828 0.095548 5.45252 1.53879 6.88577 0.007536 0.024223 -0.007861 4.04480 3.93278 6.83499 0.053423 -0.004110 -0.008018 8.22987 1.54206 6.88870 -0.003839 0.061249 0.093645 5.45304 6.34374 6.85793 0.023222 -0.033486 -0.022056 15.15157 8.75126 6.89496 0.004793 -0.006440 -0.000975 13.75182 6.35539 6.84026 0.004356 -0.003419 0.020673 12.38292 8.75211 6.88798 -0.004649 0.001763 -0.009086 2.67678 1.54241 6.88536 0.004241 -0.001758 -0.011868 12.37641 3.94686 6.87888 0.007891 0.001002 -0.015378 10.99741 1.54561 6.89664 0.004621 -0.005246 -0.026172 9.62704 3.94661 6.87546 -0.145890 -0.042548 0.193844 9.61508 8.75538 6.88348 0.001876 -0.008160 -0.014411 8.24553 6.36928 6.82747 -0.065921 0.076410 -0.186406 6.84501 8.75527 6.89057 -0.009471 -0.014418 -0.015949 10.99990 6.35283 6.88269 -0.008150 -0.004589 -0.038027 8.35780 3.53481 9.42815 0.323322 0.605574 2.074793 8.08242 5.31613 8.87244 7.463819 2.655652 -21.947198 5.50508 4.85536 9.58059 2.096005 -0.707773 1.033587 4.72623 6.18773 9.56552 0.098440 2.275929 1.191017 7.85863 5.24659 9.60255 -7.922290 -2.193737 21.472803 4.77772 5.32307 9.23353 -2.298613 -1.206117 -2.206090 8.60541 3.49172 10.76514 1.647240 -5.534214 -4.343142 6.43486 4.57699 11.35678 -23.895168 2.010266 -1.221984 7.64528 4.35888 11.37114 22.582729 2.109301 4.184175 ----------------------------------------------------------------------------------- total drift: -0.000138 -0.000121 0.006188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -447.0782476205 eV energy without entropy= -447.0766552537 energy(sigma->0) = -447.07771683 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.196 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.199 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.199 7.837 49 0.373 0.215 7.214 7.802 50 0.375 0.214 7.205 7.794 51 0.369 0.213 7.211 7.792 52 0.375 0.216 7.202 7.793 53 0.361 0.215 7.206 7.782 54 0.374 0.213 7.206 7.794 55 0.377 0.215 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.376 0.215 7.202 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.218 7.203 7.797 61 0.376 0.215 7.202 7.793 62 0.378 0.219 7.214 7.812 63 0.374 0.213 7.206 7.792 64 0.375 0.215 7.203 7.793 65 0.715 0.266 0.121 1.101 66 1.467 1.158 0.555 3.180 67 1.224 0.721 0.397 2.342 68 1.236 0.706 0.396 2.338 69 0.147 0.667 0.000 0.814 70 0.145 0.652 0.000 0.797 71 0.155 0.633 0.000 0.788 72 0.154 0.669 0.000 0.823 73 0.516 0.748 0.197 1.461 -------------------------------------------------- tot 29.44 21.82 462.51 513.77 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): 6234.110 User time (sec): 5010.036 System time (sec): 1224.074 Elapsed time (sec): 6238.939 Maximum memory used (kb): 216608. Average memory used (kb): N/A Minor page faults: 148465 Major page faults: 0 Voluntary context switches: 3439