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 2024.09.20 15:49:29 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 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 3 2.77 15 2.77 1 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 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 9 2.77 12 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.80 7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.79 28 2.80 20 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- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 28 2.77 18 2.77 20 2.77 30 2.77 10 2.79 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.76 29 2.77 25 2.77 19 2.77 17 2.77 44 2.77 24 2.77 20 2.77 7 2.80 5 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 26 2.77 18 2.77 25 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.76 38 2.77 23 2.77 30 2.77 19 2.77 17 2.77 22 2.77 31 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 27 2.77 39 2.77 31 2.77 35 2.77 24 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.80 23 0.245 0.996 0.080- 45 2.76 39 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.77 46 2.77 20 2.77 23 2.77 22 2.77 18 2.77 29 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 26 2.77 29 2.77 31 2.77 27 2.77 19 2.77 42 2.77 14 2.80 7 2.80 3 2.80 26 0.245 0.746 0.080- 45 2.76 43 2.76 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77 33 2.77 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 32 2.77 47 2.77 27 2.77 26 2.77 17 2.77 30 2.78 12 2.79 9 2.79 10 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 30 2.77 48 2.77 31 2.77 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 31 2.77 21 2.77 29 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 30 2.77 25 2.77 21 2.77 29 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.329 0.158- 31 2.76 49 2.76 22 2.76 37 2.77 43 2.77 27 2.77 39 2.77 35 2.78 34 2.78 42 2.78 51 2.79 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 47 2.78 33 2.78 36 2.78 40 2.78 43 2.78 53 2.78 55 2.80 51 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 46 2.77 34 2.77 39 2.77 44 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 42 2.77 40 2.77 48 2.77 33 2.77 31 2.77 21 2.77 39 2.77 38 2.78 50 2.80 56 2.80 52 2.81 38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 33 2.77 46 2.77 37 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.158- 36 2.76 18 2.76 25 2.76 43 2.77 42 2.77 44 2.77 62 2.77 19 2.78 38 2.78 45 2.78 64 2.80 60 2.81 42 0.579 0.328 0.158- 48 2.76 29 2.76 44 2.76 49 2.76 37 2.77 41 2.77 31 2.77 25 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.77 33 2.77 53 2.77 42 2.78 45 2.78 47 2.78 34 2.78 49 2.79 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.76 24 2.77 48 2.77 46 2.77 41 2.77 36 2.77 35 2.77 18 2.77 58 2.79 60 2.80 59 2.80 45 0.328 0.830 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 46 2.77 47 2.77 38 2.77 62 2.78 43 2.78 41 2.78 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 24 2.77 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77 39 2.77 57 2.80 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 28 2.77 45 2.77 40 2.77 48 2.77 34 2.78 43 2.78 63 2.80 54 2.81 48 0.828 0.079 0.158- 42 2.76 44 2.77 37 2.77 32 2.77 40 2.77 30 2.77 46 2.77 29 2.77 47 2.77 59 2.80 54 2.80 52 2.81 49 0.413 0.410 0.235- 52 2.76 33 2.76 42 2.76 50 2.77 60 2.78 43 2.79 51 2.80 53 2.80 62 2.82 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80 33 2.81 51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.77 50 2.79 33 2.79 55 2.79 49 2.80 34 2.80 53 2.80 52 0.662 0.161 0.238- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.663 0.235- 68 2.71 47 2.76 63 2.77 43 2.77 54 2.77 34 2.78 62 2.79 49 2.80 51 2.80 55 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.80 53 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.78 37 2.80 38 2.80 40 2.81 57 0.162 0.161 0.237- 63 2.75 51 2.77 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.79 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 63 2.77 57 2.77 48 2.80 46 2.80 44 2.80 60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 44 2.80 62 2.80 42 2.81 41 2.81 61 0.412 0.912 0.237- 62 2.74 50 2.76 56 2.77 57 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.236- 66 2.24 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.79 60 2.80 43 2.80 49 2.82 63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 59 2.77 61 2.77 54 2.78 47 2.80 46 2.80 45 2.81 64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81 38 2.81 65 0.542 0.397 0.331- 69 1.14 71 1.35 66 1.84 73 1.88 66 0.454 0.574 0.307- 69 1.00 65 1.84 62 2.24 67 0.253 0.496 0.326- 70 0.98 68 1.56 68 0.111 0.635 0.325- 70 0.97 67 1.56 53 2.71 69 0.444 0.496 0.320- 66 1.00 65 1.14 70 0.156 0.537 0.316- 68 0.97 67 0.98 71 0.592 0.351 0.374- 65 1.35 72 0.338 0.473 0.399- 73 0.457 0.487 0.386- 65 1.88 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660901830 0.663060130 0.000943670 0.411070140 0.912998930 0.000737400 0.411122920 0.663116350 0.001043910 0.161025260 0.913038960 0.000994950 0.911091020 0.412937570 0.001054920 0.911227180 0.162888140 0.001151500 0.661055890 0.413063040 0.000983610 0.161046130 0.163116890 0.000935310 0.911081360 0.913030240 0.001188170 0.910870540 0.663071130 0.000959310 0.660961410 0.913012100 0.000955460 0.161114320 0.663039800 0.001024970 0.661094150 0.162918800 0.001051650 0.411186880 0.412939330 0.001079010 0.411029170 0.162900390 0.001031640 0.161083750 0.412895210 0.000993720 0.744457200 0.746025770 0.079885750 0.744454230 0.495937370 0.079976450 0.494553530 0.746136150 0.079967860 0.994638910 0.495965980 0.079884970 0.494560900 0.996037670 0.079936390 0.244790110 0.246244500 0.080096010 0.244662540 0.996179570 0.079757380 0.994925900 0.246200640 0.080133940 0.494607290 0.495963390 0.080041790 0.244655030 0.745880430 0.079976020 0.244644430 0.495894380 0.079852160 0.994642640 0.745820920 0.079906710 0.744588720 0.246069310 0.080052230 0.744373320 0.996202670 0.080070290 0.494488600 0.246081030 0.080083160 0.994806910 0.995666450 0.080220510 0.328501110 0.328758900 0.157708110 0.077874930 0.578847700 0.157115190 0.078228720 0.328710900 0.157842350 0.827676080 0.578512550 0.157403790 0.578265170 0.079218030 0.157860650 0.578159840 0.828823350 0.157618440 0.328248100 0.078734730 0.157613620 0.827762290 0.829575510 0.157436630 0.578582820 0.578140510 0.157759370 0.579231310 0.328235120 0.157759090 0.328815160 0.578636850 0.157306820 0.828242200 0.328535270 0.157748820 0.327814850 0.829551220 0.157366870 0.077953310 0.078990000 0.157637410 0.078107660 0.829058300 0.157763060 0.827931180 0.079148520 0.157903360 0.413038980 0.409797340 0.235428850 0.412185820 0.160358780 0.236876150 0.160368430 0.410925900 0.235844300 0.662280320 0.161137100 0.237580520 0.161709640 0.662883930 0.235133520 0.910897110 0.912287700 0.237007720 0.909056350 0.662896920 0.235573930 0.661201890 0.912013600 0.236809120 0.161791900 0.160721190 0.236807900 0.910760040 0.411475000 0.236869200 0.911739850 0.161395780 0.236934950 0.663347820 0.410647120 0.237133800 0.411867510 0.911683400 0.236819620 0.412356420 0.664254600 0.235754900 0.161885660 0.912298280 0.236913030 0.661531510 0.661253790 0.236944520 0.542489810 0.396594850 0.331037600 0.453749890 0.573598750 0.306764940 0.252898760 0.495887350 0.326268740 0.110817520 0.635129260 0.324669560 0.443575040 0.495669360 0.320053160 0.156160810 0.537344120 0.315892290 0.592403090 0.350649330 0.373828590 0.338381150 0.472928090 0.398744930 0.457461900 0.486677210 0.386275170 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66090183 0.66306013 0.00094367 0.41107014 0.91299893 0.00073740 0.41112292 0.66311635 0.00104391 0.16102526 0.91303896 0.00099495 0.91109102 0.41293757 0.00105492 0.91122718 0.16288814 0.00115150 0.66105589 0.41306304 0.00098361 0.16104613 0.16311689 0.00093531 0.91108136 0.91303024 0.00118817 0.91087054 0.66307113 0.00095931 0.66096141 0.91301210 0.00095546 0.16111432 0.66303980 0.00102497 0.66109415 0.16291880 0.00105165 0.41118688 0.41293933 0.00107901 0.41102917 0.16290039 0.00103164 0.16108375 0.41289521 0.00099372 0.74445720 0.74602577 0.07988575 0.74445423 0.49593737 0.07997645 0.49455353 0.74613615 0.07996786 0.99463891 0.49596598 0.07988497 0.49456090 0.99603767 0.07993639 0.24479011 0.24624450 0.08009601 0.24466254 0.99617957 0.07975738 0.99492590 0.24620064 0.08013394 0.49460729 0.49596339 0.08004179 0.24465503 0.74588043 0.07997602 0.24464443 0.49589438 0.07985216 0.99464264 0.74582092 0.07990671 0.74458872 0.24606931 0.08005223 0.74437332 0.99620267 0.08007029 0.49448860 0.24608103 0.08008316 0.99480691 0.99566645 0.08022051 0.32850111 0.32875890 0.15770811 0.07787493 0.57884770 0.15711519 0.07822872 0.32871090 0.15784235 0.82767608 0.57851255 0.15740379 0.57826517 0.07921803 0.15786065 0.57815984 0.82882335 0.15761844 0.32824810 0.07873473 0.15761362 0.82776229 0.82957551 0.15743663 0.57858282 0.57814051 0.15775937 0.57923131 0.32823512 0.15775909 0.32881516 0.57863685 0.15730682 0.82824220 0.32853527 0.15774882 0.32781485 0.82955122 0.15736687 0.07795331 0.07899000 0.15763741 0.07810766 0.82905830 0.15776306 0.82793118 0.07914852 0.15790336 0.41303898 0.40979734 0.23542885 0.41218582 0.16035878 0.23687615 0.16036843 0.41092590 0.23584430 0.66228032 0.16113710 0.23758052 0.16170964 0.66288393 0.23513352 0.91089711 0.91228770 0.23700772 0.90905635 0.66289692 0.23557393 0.66120189 0.91201360 0.23680912 0.16179190 0.16072119 0.23680790 0.91076004 0.41147500 0.23686920 0.91173985 0.16139578 0.23693495 0.66334782 0.41064712 0.23713380 0.41186751 0.91168340 0.23681962 0.41235642 0.66425460 0.23575490 0.16188566 0.91229828 0.23691303 0.66153151 0.66125379 0.23694452 0.54248981 0.39659485 0.33103760 0.45374989 0.57359875 0.30676494 0.25289876 0.49588735 0.32626874 0.11081752 0.63512926 0.32466956 0.44357504 0.49566936 0.32005316 0.15616081 0.53734412 0.31589229 0.59240309 0.35064933 0.37382859 0.33838115 0.47292809 0.39874493 0.45746190 0.48667721 0.38627517 position of ions in cartesian coordinates (Angst): 11.00299207 6.36639600 0.02741589 9.61865639 8.76619250 0.02142325 8.23403015 6.36693580 0.03032810 6.84665594 8.76657685 0.02890570 12.39027266 3.96483513 0.03064797 11.00564593 1.56397641 0.03345385 9.61885394 3.96603983 0.02857624 2.68973239 1.56617276 0.02717301 15.16240389 8.76649312 0.03451920 13.77443091 6.36650162 0.02787027 12.38924869 8.76631895 0.02775842 5.46178568 6.36620080 0.02977785 8.23261623 1.56427079 0.03055297 6.84789566 3.96485202 0.03134784 5.46006897 1.56409403 0.02997163 4.07478292 3.96442840 0.02886996 12.38927784 7.16299362 2.32087371 11.00289256 4.76176073 2.32350876 9.61923296 7.16405343 2.32325920 13.77682346 4.76203543 2.32085105 11.00463106 9.56349198 2.32234492 4.07900713 2.36432554 2.32698227 8.23481977 9.56485444 2.31714425 12.39544381 2.36390442 2.32808423 8.23300899 4.76201056 2.32540705 6.84721593 7.16159813 2.32349627 5.46131343 4.76134796 2.31989784 15.16192299 7.16102674 2.32148265 9.61925273 2.36264345 2.32571035 13.77519082 9.56507624 2.32623504 6.84648291 2.36275598 2.32660894 16.54875025 9.55992770 2.33059929 5.46451693 3.15659056 4.58180096 4.07220433 5.55782728 4.56457520 2.68950611 3.15612968 4.58570095 12.38331613 5.55460933 4.57295973 6.85030872 0.76061480 4.58623261 11.00453997 7.95797760 4.57919583 4.07571554 0.75597438 4.57905580 13.77602671 7.96519949 4.57391381 9.61958191 5.55103717 4.58329019 8.24143381 3.15156147 4.58328205 6.85318450 5.55580280 4.57014252 11.00385629 3.15444337 4.58298368 8.23302524 7.96496627 4.57188711 1.30213754 0.75842536 4.57974695 5.46181435 7.96023348 4.58339739 9.61794525 0.75994740 4.58747344 6.85101224 3.93468409 6.83977590 5.45880335 1.53969067 6.88182346 4.05593547 3.94552000 6.85184573 8.23589041 1.54716374 6.90228711 5.46752188 6.36470421 6.83119586 15.15624490 8.75936360 6.88564589 13.75335145 6.36482893 6.84399083 12.38637973 8.75673181 6.87987608 2.68472023 1.54317036 6.87984063 12.37849543 3.95079221 6.88162155 11.00305703 1.54964746 6.88353174 9.63087181 3.94284329 6.88930881 9.62020417 8.75356139 6.88018113 8.25401568 6.37786475 6.84924844 6.85208918 8.75946518 6.88289491 10.99995992 6.34905236 6.88380977 8.21303320 3.80791990 9.61744068 8.21039480 5.50742930 8.91226137 5.55278939 4.76128046 9.47889380 4.74942948 6.09821673 9.43243376 7.66558964 4.75918742 9.29831621 4.71007900 5.15932915 9.17743290 8.51172004 3.36677232 10.86062215 6.37325053 4.54083629 11.58450192 7.76970433 4.67284897 11.22222531 -------------------------------------------------------------------------------------------------------- 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 4625 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4231769E+04 (-0.2538816E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14439.602435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007289 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65958195 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404918.23332125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31117659 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00347869 eigenvalues EBANDS = 2475.96137826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.76873225 eV energy without entropy = 4231.76525356 energy(sigma->0) = 4231.76757268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4333758E+04 (-0.3932503E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14439.602435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007289 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65958195 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404918.23332125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31117659 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00042338 eigenvalues EBANDS = -1857.79231059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.98885868 eV energy without entropy = -101.98843530 energy(sigma->0) = -101.98871755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3232012E+03 (-0.3026009E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14439.602435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007289 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65958195 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404918.23332125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31117659 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00797713 eigenvalues EBANDS = -2181.00195300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.19010057 eV energy without entropy = -425.19807770 energy(sigma->0) = -425.19275961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.8608826E+01 (-0.8495286E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14439.602435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007289 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65958195 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404918.23332125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31117659 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01234012 eigenvalues EBANDS = -2189.61514219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.79892677 eV energy without entropy = -433.81126689 energy(sigma->0) = -433.80304015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.2939865E+00 (-0.2930736E+00) number of electron 674.0000009 magnetization 69.7850290 augmentation part 188.6964104 magnetization 54.6179845 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem Tr[quadrupol] -14439.602435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99390E+01 rms(broyden)= 0.99387E+01 rms(prec ) = 0.10007E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65958195 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404918.23332125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31117659 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01243096 eigenvalues EBANDS = -2189.90921951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.09291325 eV energy without entropy = -434.10534421 energy(sigma->0) = -434.09705690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.5571711E+02 (-0.1128555E+02) number of electron 674.0000009 magnetization 66.5383599 augmentation part 198.5069073 magnetization 47.9667911 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.140474 electrons x Angstroem Tr[quadrupol] -14430.066396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000577 eV added-field ion interaction 0.761940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68191E+01 rms(broyden)= 0.68189E+01 rms(prec ) = 0.70287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 1.0558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41365544 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404185.27208538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.87916504 PAW double counting = 52064.77648723 -50355.97518434 entropy T*S EENTRO = -0.00029176 eigenvalues EBANDS = -2785.41206510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.37580456 eV energy without entropy = -378.37551279 energy(sigma->0) = -378.37570730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10094 total energy-change (2. order) :-0.1420720E+03 (-0.1769979E+02) number of electron 674.0000009 magnetization 63.6252603 augmentation part 193.6086952 magnetization 52.6675648 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.051124 electrons x Angstroem Tr[quadrupol] -14451.014690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.123081 eV added-field ion interaction -47.844296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93719E+01 rms(broyden)= 0.93716E+01 rms(prec ) = 0.10827E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 1.3834 0.3357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.68491491 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404981.49367036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.21373951 PAW double counting = 57111.97734201 -55448.36799955 entropy T*S EENTRO = -0.00854476 eigenvalues EBANDS = -2023.66810785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.44781177 eV energy without entropy = -520.43926702 energy(sigma->0) = -520.44496352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.7690858E+02 (-0.8041395E+01) number of electron 674.0000010 magnetization 62.2368066 augmentation part 199.7881610 magnetization 49.1635304 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.200325 electrons x Angstroem Tr[quadrupol] -14444.052812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.141639 eV added-field ion interaction 71.019428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64882E+01 rms(broyden)= 0.64875E+01 rms(prec ) = 0.82454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8046 1.6616 0.5036 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.53008178 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404431.46453616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.56596127 PAW double counting = 60193.89530425 -58564.38714516 entropy T*S EENTRO = -0.01031219 eigenvalues EBANDS = -2586.88309508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.53922699 eV energy without entropy = -443.52891481 energy(sigma->0) = -443.53578960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) :-0.8882520E+01 (-0.4242723E+01) number of electron 674.0000009 magnetization 60.0557009 augmentation part 199.7877470 magnetization 46.9643306 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.296315 electrons x Angstroem Tr[quadrupol] -14433.149401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154266 eV added-field ion interaction -60.414960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70545E+01 rms(broyden)= 0.70540E+01 rms(prec ) = 0.98905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8048 2.0761 0.7197 0.2998 0.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.08306589 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404267.00616457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08942028 PAW double counting = 61033.50724788 -59412.32228387 entropy T*S EENTRO = 0.01709218 eigenvalues EBANDS = -2621.00463897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.42174687 eV energy without entropy = -452.43883905 energy(sigma->0) = -452.42744426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) : 0.5843825E+02 (-0.4332959E+01) number of electron 674.0000009 magnetization 57.9887355 augmentation part 201.3310377 magnetization 40.1107593 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.985456 electrons x Angstroem Tr[quadrupol] -14445.463605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028411 eV added-field ion interaction 22.986634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42457E+01 rms(broyden)= 0.42453E+01 rms(prec ) = 0.50012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7533 2.2629 0.7610 0.3772 0.2609 0.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.61051579 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404485.18202129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.94329341 PAW double counting = 62019.26344568 -60406.73415617 entropy T*S EENTRO = 0.00994663 eigenvalues EBANDS = -2419.10903211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.98349376 eV energy without entropy = -393.99344039 energy(sigma->0) = -393.98680931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9609 total energy-change (2. order) : 0.1747484E+02 (-0.7501967E+00) number of electron 674.0000010 magnetization 56.9375331 augmentation part 201.0458111 magnetization 41.6073936 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.168487 electrons x Angstroem Tr[quadrupol] -14445.413795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000831 eV added-field ion interaction 3.427409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26008E+01 rms(broyden)= 0.26008E+01 rms(prec ) = 0.29424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 1.9778 0.8147 0.8147 0.2945 0.2945 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.07887112 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404540.02262791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.29512227 PAW double counting = 62577.02571952 -60967.55997201 entropy T*S EENTRO = 0.00540114 eigenvalues EBANDS = -2324.54568670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.50865827 eV energy without entropy = -376.51405941 energy(sigma->0) = -376.51045865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.2257058E+01 (-0.4860811E+00) number of electron 674.0000009 magnetization 55.9792098 augmentation part 201.0370436 magnetization 40.2471518 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.105921 electrons x Angstroem Tr[quadrupol] -14443.151038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction 1.522616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19927E+01 rms(broyden)= 0.19926E+01 rms(prec ) = 0.22939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6745 1.9193 0.8624 0.8624 0.4331 0.2688 0.2688 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17458075 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404501.09691817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.77741071 PAW double counting = 61942.93167620 -60324.82937891 entropy T*S EENTRO = -0.00622562 eigenvalues EBANDS = -2369.41725959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.25160032 eV energy without entropy = -374.24537470 energy(sigma->0) = -374.24952511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) :-0.8363380E-01 (-0.1978111E+00) number of electron 674.0000010 magnetization 54.6784266 augmentation part 200.8779391 magnetization 38.5425698 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.035409 electrons x Angstroem Tr[quadrupol] -14442.640555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -0.508997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12853E+01 rms(broyden)= 0.12852E+01 rms(prec ) = 0.13466E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 1.9815 0.9248 0.9248 0.6508 0.2846 0.2846 0.1068 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14325917 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404496.69429482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.83624210 PAW double counting = 61888.15806201 -60268.61582498 entropy T*S EENTRO = -0.00509634 eigenvalues EBANDS = -2371.37209556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.33523412 eV energy without entropy = -374.33013778 energy(sigma->0) = -374.33353534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) :-0.2746711E+01 (-0.1026442E+00) number of electron 674.0000010 magnetization 52.9960596 augmentation part 200.8387174 magnetization 36.7321433 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.217494 electrons x Angstroem Tr[quadrupol] -14442.577258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001384 eV added-field ion interaction -3.126473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11134E+01 rms(broyden)= 0.11133E+01 rms(prec ) = 0.12023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6524 2.0055 0.9945 0.9945 0.6305 0.1069 0.3210 0.3210 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52443528 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404505.91977056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.40090093 PAW double counting = 62000.08925561 -60381.11068634 entropy T*S EENTRO = -0.01447909 eigenvalues EBANDS = -2359.26611555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.08194541 eV energy without entropy = -377.06746632 energy(sigma->0) = -377.07711905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10565 total energy-change (2. order) :-0.4534366E+01 (-0.1084819E+00) number of electron 674.0000010 magnetization 50.2880583 augmentation part 200.7135164 magnetization 34.0449940 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.240695 electrons x Angstroem Tr[quadrupol] -14442.921791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001695 eV added-field ion interaction -4.896277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10851E+01 rms(broyden)= 0.10850E+01 rms(prec ) = 0.12089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 2.0093 1.1840 1.1840 0.6581 0.6581 0.4270 0.1069 0.2809 0.2809 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.75432087 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404527.94509431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.73990161 PAW double counting = 62017.62007899 -60397.90895362 entropy T*S EENTRO = 0.00087905 eigenvalues EBANDS = -2338.09195814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.61631125 eV energy without entropy = -381.61719030 energy(sigma->0) = -381.61660427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11553 total energy-change (2. order) :-0.5993818E+01 (-0.2404314E+00) number of electron 674.0000010 magnetization 47.4030326 augmentation part 200.3779536 magnetization 31.9514192 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.063470 electrons x Angstroem Tr[quadrupol] -14443.872831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -1.480487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97917E+00 rms(broyden)= 0.97914E+00 rms(prec ) = 0.10285E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7359 2.0347 1.4135 1.4135 0.9583 0.5734 0.5734 0.1069 0.2859 0.2859 0.2387 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17168789 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404565.51135343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.28306889 PAW double counting = 61941.28748948 -60319.47258888 entropy T*S EENTRO = -0.00056134 eigenvalues EBANDS = -2308.58238598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61012908 eV energy without entropy = -387.60956774 energy(sigma->0) = -387.60994196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.4596370E+01 (-0.1183412E+00) number of electron 674.0000010 magnetization 45.7275478 augmentation part 200.1943581 magnetization 30.9738107 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.053883 electrons x Angstroem Tr[quadrupol] -14444.461598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 1.256875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83818E+00 rms(broyden)= 0.83815E+00 rms(prec ) = 0.91387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.0367 1.4466 1.4466 1.0117 0.5419 0.5419 0.5328 0.1069 0.2822 0.2822 0.2472 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90908243 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404590.86104494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.42922523 PAW double counting = 61895.85499547 -60272.81712475 entropy T*S EENTRO = -0.00473331 eigenvalues EBANDS = -2288.93141384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.20649940 eV energy without entropy = -392.20176609 energy(sigma->0) = -392.20492163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.1134193E+01 (-0.3845233E-01) number of electron 674.0000010 magnetization 43.0931073 augmentation part 200.1393354 magnetization 28.7027957 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.009087 electrons x Angstroem Tr[quadrupol] -14444.448688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.157741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72411E+00 rms(broyden)= 0.72410E+00 rms(prec ) = 0.75591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7370 2.0196 2.0196 1.0240 1.0240 0.7553 0.7553 0.5913 0.1069 0.2829 0.2829 0.2796 0.2326 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81003097 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404594.20949839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.94401370 PAW double counting = 61863.09958382 -60239.58992518 entropy T*S EENTRO = -0.00504939 eigenvalues EBANDS = -2285.60436243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.34069259 eV energy without entropy = -393.33564320 energy(sigma->0) = -393.33900946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.2744531E+01 (-0.6581095E-01) number of electron 674.0000009 magnetization 41.0680782 augmentation part 200.1160426 magnetization 27.4798581 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.051436 electrons x Angstroem Tr[quadrupol] -14444.349674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -0.739384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63990E+00 rms(broyden)= 0.63990E+00 rms(prec ) = 0.67601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7366 2.2044 2.2044 0.9360 0.9360 0.8621 0.8621 0.5503 0.3895 0.1069 0.2853 0.2853 0.2603 0.2075 0.2229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.91283075 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404594.12610894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.22129067 PAW double counting = 61773.32464513 -60148.80221126 entropy T*S EENTRO = -0.00821928 eigenvalues EBANDS = -2286.82196480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.08522344 eV energy without entropy = -396.07700416 energy(sigma->0) = -396.08248368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.2215768E+01 (-0.4533431E-01) number of electron 674.0000009 magnetization 39.9948533 augmentation part 200.0958522 magnetization 27.1935912 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081030 electrons x Angstroem Tr[quadrupol] -14444.387096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -3.098912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58712E+00 rms(broyden)= 0.58711E+00 rms(prec ) = 0.61541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7127 2.1970 2.1970 0.9710 0.9710 0.8945 0.8945 0.4622 0.4622 0.1069 0.2884 0.2884 0.2959 0.2496 0.2117 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55318797 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404595.24510506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.65437759 PAW double counting = 61714.43490268 -60089.30330661 entropy T*S EENTRO = -0.01727449 eigenvalues EBANDS = -2284.59228828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.30099189 eV energy without entropy = -398.28371740 energy(sigma->0) = -398.29523373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.1011830E+01 (-0.1229876E-01) number of electron 674.0000009 magnetization 36.3416756 augmentation part 200.0915628 magnetization 24.0313694 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.083128 electrons x Angstroem Tr[quadrupol] -14444.508033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction -4.171248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55568E+00 rms(broyden)= 0.55568E+00 rms(prec ) = 0.57002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7854 2.4984 2.0554 1.2680 1.2680 1.0500 1.0500 0.5619 0.5619 0.5882 0.1069 0.2840 0.2840 0.3176 0.2512 0.2069 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48084244 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404595.91937612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.80835027 PAW double counting = 61713.03480396 -60088.00317628 entropy T*S EENTRO = -0.02195976 eigenvalues EBANDS = -2282.90682120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.31282239 eV energy without entropy = -399.29086263 energy(sigma->0) = -399.30550247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12683 total energy-change (2. order) :-0.3051005E+01 (-0.8892295E-01) number of electron 674.0000009 magnetization 31.2818307 augmentation part 200.0700659 magnetization 20.4925548 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.066161 electrons x Angstroem Tr[quadrupol] -14444.973815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -3.122466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52072E+00 rms(broyden)= 0.52071E+00 rms(prec ) = 0.53191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 3.7647 1.9726 1.4494 1.4494 0.9909 0.9909 0.6823 0.5991 0.5991 0.1069 0.3745 0.2841 0.2841 0.2822 0.2479 0.2124 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52969861 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404598.33289233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.31159596 PAW double counting = 61728.59681744 -60104.22454501 entropy T*S EENTRO = -0.01653538 eigenvalues EBANDS = -2281.44248139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.36382779 eV energy without entropy = -402.34729242 energy(sigma->0) = -402.35831600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13717 total energy-change (2. order) :-0.3726395E+01 (-0.1427522E+00) number of electron 674.0000009 magnetization 25.9380655 augmentation part 200.0035330 magnetization 17.1286846 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.070770 electrons x Angstroem Tr[quadrupol] -14445.196245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction -3.340006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53891E+00 rms(broyden)= 0.53890E+00 rms(prec ) = 0.56561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 5.5974 2.0782 1.5271 1.5271 0.9505 0.9505 0.7401 0.6505 0.6505 0.4991 0.1069 0.3243 0.2834 0.2834 0.2497 0.2397 0.2070 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31213979 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404593.60505058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.32714133 PAW double counting = 61696.91037419 -60072.94411320 entropy T*S EENTRO = -0.01862276 eigenvalues EBANDS = -2286.28660593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.09022284 eV energy without entropy = -406.07160008 energy(sigma->0) = -406.08401525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13698 total energy-change (2. order) :-0.3383470E+01 (-0.1293140E+00) number of electron 674.0000009 magnetization 22.0604216 augmentation part 199.9541860 magnetization 15.5587628 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.093560 electrons x Angstroem Tr[quadrupol] -14445.115982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -3.857249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64644E+00 rms(broyden)= 0.64643E+00 rms(prec ) = 0.69946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 6.7714 2.0868 1.5823 1.5823 0.9886 0.9886 0.6675 0.6675 0.6784 0.4874 0.1069 0.3510 0.2839 0.2839 0.2603 0.2603 0.2130 0.2070 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79478729 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404576.84516068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54096110 PAW double counting = 61613.52077738 -59989.59635281 entropy T*S EENTRO = -0.03050030 eigenvalues EBANDS = -2303.07271950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47369321 eV energy without entropy = -409.44319290 energy(sigma->0) = -409.46352644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12174 total energy-change (2. order) :-0.1550595E+01 (-0.4831593E-01) number of electron 674.0000009 magnetization 21.1852001 augmentation part 199.9540453 magnetization 16.5079451 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108670 electrons x Angstroem Tr[quadrupol] -14444.995363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction -4.155987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62430E+00 rms(broyden)= 0.62429E+00 rms(prec ) = 0.67247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9351 6.7954 2.0855 1.5851 1.5851 0.9917 0.9917 0.6688 0.6688 0.6742 0.4802 0.1069 0.3516 0.2839 0.2839 0.2600 0.2600 0.2131 0.2070 0.1880 0.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.49596055 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404561.29722112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05409355 PAW double counting = 61566.53025865 -59942.87088472 entropy T*S EENTRO = -0.02406644 eigenvalues EBANDS = -2318.12694252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02428775 eV energy without entropy = -411.00022131 energy(sigma->0) = -411.01626560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.4647675E+00 (-0.3442693E-02) number of electron 674.0000009 magnetization 22.2231179 augmentation part 199.9562124 magnetization 18.0094278 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.107671 electrons x Angstroem Tr[quadrupol] -14444.973947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000339 eV added-field ion interaction -3.796514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62526E+00 rms(broyden)= 0.62526E+00 rms(prec ) = 0.67040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 6.6824 2.0729 1.5434 1.5434 0.7214 0.9638 0.9638 0.6552 0.6552 0.6432 0.4950 0.4950 0.1069 0.2849 0.2849 0.3082 0.2642 0.2417 0.2110 0.2064 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85543986 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404557.30009721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57153246 PAW double counting = 61561.35630543 -59937.82895113 entropy T*S EENTRO = -0.01975314 eigenvalues EBANDS = -2322.33804577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48905521 eV energy without entropy = -411.46930207 energy(sigma->0) = -411.48247083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.2334721E+00 (-0.1933726E-02) number of electron 674.0000009 magnetization 23.9545182 augmentation part 199.9650137 magnetization 19.1181307 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.105037 electrons x Angstroem Tr[quadrupol] -14445.075373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction -3.390259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59355E+00 rms(broyden)= 0.59355E+00 rms(prec ) = 0.63382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 6.5276 1.7882 2.0480 1.5216 1.5216 0.9669 0.9669 0.6540 0.6540 0.6443 0.5469 0.5469 0.1069 0.2834 0.2834 0.3468 0.3234 0.2504 0.2504 0.2108 0.2068 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26171065 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404562.30955125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80461841 PAW double counting = 61572.93929066 -59949.33672495 entropy T*S EENTRO = -0.02682494 eigenvalues EBANDS = -2317.80261594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25558306 eV energy without entropy = -411.22875812 energy(sigma->0) = -411.24664142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10799 total energy-change (2. order) : 0.2053697E+00 (-0.3421743E-02) number of electron 674.0000009 magnetization 26.8450504 augmentation part 199.9704520 magnetization 20.9637161 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.103709 electrons x Angstroem Tr[quadrupol] -14445.189735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -3.347382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55817E+00 rms(broyden)= 0.55817E+00 rms(prec ) = 0.59348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9757 6.4038 3.0467 2.0207 1.5159 1.5159 0.9966 0.9966 0.6671 0.6663 0.6663 0.6142 0.6142 0.4139 0.1069 0.2837 0.2837 0.3211 0.2523 0.2523 0.2158 0.2072 0.2072 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30459631 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404568.31354515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05481427 PAW double counting = 61598.92279373 -59975.40127250 entropy T*S EENTRO = -0.03122661 eigenvalues EBANDS = -2311.80088775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05021340 eV energy without entropy = -411.01898678 energy(sigma->0) = -411.03980453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11525 total energy-change (2. order) : 0.1425102E+00 (-0.5784755E-02) number of electron 674.0000009 magnetization 33.0245728 augmentation part 199.9812129 magnetization 25.5056245 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.105335 electrons x Angstroem Tr[quadrupol] -14445.258934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -3.714160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50664E+00 rms(broyden)= 0.50663E+00 rms(prec ) = 0.53604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1073 6.3936 6.2783 1.9869 1.5510 1.5510 1.1088 1.1088 0.7267 0.7267 0.6516 0.6516 0.6878 0.5311 0.1069 0.3675 0.2841 0.2841 0.3074 0.2579 0.2464 0.2109 0.2067 0.1768 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93780760 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404573.16637488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33092560 PAW double counting = 61641.77332026 -60018.61164449 entropy T*S EENTRO = -0.02400331 eigenvalues EBANDS = -2306.36224827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.90770319 eV energy without entropy = -410.88369988 energy(sigma->0) = -410.89970208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14567 total energy-change (2. order) : 0.2965411E+00 (-0.2765905E-01) number of electron 674.0000009 magnetization 35.3711503 augmentation part 200.0429485 magnetization 25.4928548 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.112121 electrons x Angstroem Tr[quadrupol] -14445.194176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -3.618904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61946E+00 rms(broyden)= 0.61944E+00 rms(prec ) = 0.63760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0892 6.9156 6.3004 1.9737 1.5654 1.5654 1.1132 1.1132 0.7324 0.7324 0.6493 0.6493 0.6746 0.5316 0.1069 0.3709 0.2841 0.2841 0.3078 0.2583 0.2462 0.2110 0.2066 0.1775 0.1712 0.0886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03302110 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404566.80616459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12741383 PAW double counting = 61703.85564891 -60081.74833223 entropy T*S EENTRO = -0.00576578 eigenvalues EBANDS = -2312.28149762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61116209 eV energy without entropy = -410.60539631 energy(sigma->0) = -410.60924016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10588 total energy-change (2. order) : 0.2279238E+00 (-0.2492397E-02) number of electron 674.0000009 magnetization 23.6746999 augmentation part 200.0494853 magnetization 13.4342115 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.122639 electrons x Angstroem Tr[quadrupol] -14445.199368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -4.324314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73090E+00 rms(broyden)= 0.73090E+00 rms(prec ) = 0.74774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 8.2636 1.9186 1.9186 2.0879 1.5707 1.5707 1.1423 1.1423 0.7678 0.6955 0.6955 0.6543 0.6543 0.5596 0.4209 0.1069 0.2840 0.2840 0.3203 0.2907 0.2542 0.2469 0.2107 0.2067 0.1749 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.32753829 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404568.36075080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52411846 PAW double counting = 61730.34171651 -60108.49841709 entropy T*S EENTRO = 0.00165261 eigenvalues EBANDS = -2309.93361058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38323829 eV energy without entropy = -410.38489090 energy(sigma->0) = -410.38378916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15418 total energy-change (2. order) :-0.1817004E+01 (-0.5584888E-01) number of electron 674.0000009 magnetization 16.3935741 augmentation part 200.0621901 magnetization 9.6758275 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.092725 electrons x Angstroem Tr[quadrupol] -14444.539010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction -3.269533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48149E+00 rms(broyden)= 0.48147E+00 rms(prec ) = 0.49237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 11.7337 2.2553 2.2553 2.0569 1.6579 1.6579 1.2151 1.2151 0.7244 0.7244 0.6848 0.6848 0.6320 0.6320 0.5134 0.1069 0.3561 0.2840 0.2840 0.3123 0.2825 0.2578 0.2461 0.2108 0.2067 0.1751 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38250802 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404531.39387083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05062123 PAW double counting = 61578.72231676 -59956.17693244 entropy T*S EENTRO = -0.02673758 eigenvalues EBANDS = -2347.97266168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20024221 eV energy without entropy = -412.17350464 energy(sigma->0) = -412.19132969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14772 total energy-change (2. order) :-0.7872339E-01 (-0.2618184E-01) number of electron 674.0000009 magnetization 9.2122014 augmentation part 200.0731729 magnetization 6.0377906 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.045543 electrons x Angstroem Tr[quadrupol] -14443.827448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -1.198213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56716E+00 rms(broyden)= 0.56713E+00 rms(prec ) = 0.57254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 15.0830 2.3126 2.3126 2.0341 1.6894 1.6894 1.2570 1.2570 0.7348 0.7348 0.7209 0.7209 0.5832 0.5832 0.4661 0.4661 0.1069 0.3593 0.2841 0.2841 0.3038 0.2682 0.2495 0.2495 0.2108 0.2067 0.1751 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45401922 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404495.65918393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61017461 PAW double counting = 61532.59399401 -59910.38053527 entropy T*S EENTRO = -0.01600380 eigenvalues EBANDS = -2385.09594475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27896560 eV energy without entropy = -412.26296180 energy(sigma->0) = -412.27363100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14076 total energy-change (2. order) :-0.1150891E+01 (-0.2040815E-01) number of electron 674.0000009 magnetization 5.5782046 augmentation part 200.0923460 magnetization 4.2919625 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.001257 electrons x Angstroem Tr[quadrupol] -14443.154364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.021828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37469E+00 rms(broyden)= 0.37467E+00 rms(prec ) = 0.38029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 16.5904 2.2853 2.2853 2.0382 1.6930 1.6930 1.2662 1.2662 0.7390 0.7390 0.7169 0.7169 0.5749 0.5749 0.4961 0.4961 0.1069 0.3631 0.2841 0.2841 0.3018 0.2698 0.2451 0.2451 0.2066 0.2108 0.2163 0.1751 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67412023 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404465.50359239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25237559 PAW double counting = 61505.10659790 -59883.15925656 entropy T*S EENTRO = 0.01760150 eigenvalues EBANDS = -2416.03221723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42985668 eV energy without entropy = -413.44745817 energy(sigma->0) = -413.43572384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11454 total energy-change (2. order) :-0.6328465E+00 (-0.4394007E-02) number of electron 674.0000009 magnetization 4.9093893 augmentation part 200.1084713 magnetization 4.0336820 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.015543 electrons x Angstroem Tr[quadrupol] -14442.759305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.316173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22427E+00 rms(broyden)= 0.22426E+00 rms(prec ) = 0.23067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2554 16.7362 2.2976 2.2976 2.0330 1.6929 1.6929 1.2666 1.2666 0.7386 0.7386 0.7136 0.7136 0.5744 0.5744 0.4684 0.4684 0.1069 0.2672 0.2672 0.3584 0.2841 0.2841 0.3025 0.2638 0.2460 0.2460 0.2108 0.2067 0.1751 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96845831 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404450.13857360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53933656 PAW double counting = 61494.28735425 -59872.40021158 entropy T*S EENTRO = 0.00984054 eigenvalues EBANDS = -2431.54342194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06270316 eV energy without entropy = -414.07254370 energy(sigma->0) = -414.06598334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.7822875E-02 (-0.6621808E-03) number of electron 674.0000009 magnetization 4.9235470 augmentation part 200.1141719 magnetization 4.1731809 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.018659 electrons x Angstroem Tr[quadrupol] -14442.631466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.435248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19823E+00 rms(broyden)= 0.19823E+00 rms(prec ) = 0.20383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 17.2289 2.4154 2.4154 1.9362 1.7254 1.7254 1.2593 1.2593 0.8043 0.8043 0.6852 0.6852 0.7246 0.7246 0.5960 0.5960 0.5242 0.4076 0.1069 0.3437 0.2840 0.2840 0.3052 0.2646 0.2532 0.2472 0.2108 0.2067 0.1712 0.1751 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08753073 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404445.30938954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50998383 PAW double counting = 61498.19549202 -59876.35081511 entropy T*S EENTRO = 0.00663649 eigenvalues EBANDS = -2436.42447875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07052603 eV energy without entropy = -414.07716252 energy(sigma->0) = -414.07273820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11065 total energy-change (2. order) :-0.2105945E+00 (-0.1227081E-02) number of electron 674.0000009 magnetization 3.5177556 augmentation part 200.1318179 magnetization 2.8191973 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.028964 electrons x Angstroem Tr[quadrupol] -14442.323197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.675614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17577E+00 rms(broyden)= 0.17577E+00 rms(prec ) = 0.18150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 19.7263 2.1288 2.1288 2.1265 2.1265 1.5218 1.5218 1.4883 1.0209 1.0209 0.6736 0.6736 0.6712 0.6712 0.5986 0.5986 0.5635 0.5635 0.1069 0.3665 0.2840 0.2840 0.3127 0.3009 0.2547 0.2547 0.2465 0.2108 0.2067 0.1750 0.1710 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32788171 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404434.16651212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24243345 PAW double counting = 61530.22240464 -59908.66525523 entropy T*S EENTRO = 0.00643299 eigenvalues EBANDS = -2447.46302024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28112049 eV energy without entropy = -414.28755348 energy(sigma->0) = -414.28326482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12445 total energy-change (2. order) :-0.5446791E+00 (-0.3290106E-02) number of electron 674.0000009 magnetization 1.7010411 augmentation part 200.1756835 magnetization 1.3144675 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.063152 electrons x Angstroem Tr[quadrupol] -14441.483784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction 1.096224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10704E+00 rms(broyden)= 0.10704E+00 rms(prec ) = 0.11122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 21.1698 2.3279 2.3279 1.9990 1.9990 1.5799 1.5799 1.4328 1.0825 1.0825 0.7135 0.7135 0.6650 0.6650 0.6072 0.6072 0.6291 0.5166 0.4195 0.1069 0.3558 0.2840 0.2840 0.3106 0.2910 0.2568 0.2484 0.2484 0.2067 0.2108 0.1751 0.1713 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74839942 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404404.36830207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51088095 PAW double counting = 61576.46448018 -59955.51674093 entropy T*S EENTRO = 0.00099833 eigenvalues EBANDS = -2476.88002975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82579957 eV energy without entropy = -414.82679790 energy(sigma->0) = -414.82613234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11772 total energy-change (2. order) :-0.3267976E+00 (-0.2194444E-02) number of electron 674.0000009 magnetization 0.9871528 augmentation part 200.1963299 magnetization 0.9574473 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.099151 electrons x Angstroem Tr[quadrupol] -14441.076813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction 4.679424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78840E-01 rms(broyden)= 0.78837E-01 rms(prec ) = 0.83624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 21.6689 2.3271 2.3271 1.9739 1.9739 1.6083 1.6083 1.5446 1.1439 1.1439 0.7874 0.7874 0.6682 0.6682 0.6456 0.5750 0.5750 0.5505 0.5505 0.1069 0.3778 0.2840 0.2840 0.3332 0.3022 0.2891 0.2546 0.2466 0.2498 0.2108 0.2067 0.1751 0.1713 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.33142936 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404384.51293791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08377137 PAW double counting = 61568.11657797 -59947.23775065 entropy T*S EENTRO = -0.00149943 eigenvalues EBANDS = -2500.14670215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15259714 eV energy without entropy = -415.15109771 energy(sigma->0) = -415.15209733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) :-0.2289810E+00 (-0.1386185E-02) number of electron 674.0000009 magnetization 0.7511226 augmentation part 200.1966844 magnetization 0.8549941 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.112111 electrons x Angstroem Tr[quadrupol] -14440.803960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction 6.629083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87313E-01 rms(broyden)= 0.87311E-01 rms(prec ) = 0.94552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 21.9843 2.4146 2.4146 1.9541 1.9541 1.6765 1.5802 1.5802 1.1679 1.1679 0.8448 0.8448 0.6633 0.6633 0.6737 0.5904 0.5904 0.5862 0.5862 0.1069 0.3966 0.3503 0.2840 0.2840 0.3021 0.3021 0.2067 0.2108 0.2574 0.2574 0.2455 0.2387 0.1751 0.1713 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28100787 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404373.01087257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83154145 PAW double counting = 61557.23310832 -59936.18119770 entropy T*S EENTRO = -0.00100530 eigenvalues EBANDS = -2513.74867446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38157809 eV energy without entropy = -415.38057280 energy(sigma->0) = -415.38124300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11364 total energy-change (2. order) :-0.1254964E+00 (-0.1286621E-02) number of electron 674.0000009 magnetization 0.4642339 augmentation part 200.1922292 magnetization 0.6004033 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.115275 electrons x Angstroem Tr[quadrupol] -14440.471659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction 7.504031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76281E-01 rms(broyden)= 0.76279E-01 rms(prec ) = 0.82076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 22.5494 2.6408 2.6408 1.9567 1.9567 1.8457 1.4690 1.4690 1.0495 0.9864 0.9864 0.8966 0.8966 0.6708 0.6708 0.6084 0.6084 0.5924 0.5924 0.5247 0.1069 0.3738 0.2840 0.2840 0.3337 0.3075 0.2847 0.2553 0.2478 0.2488 0.2108 0.2067 0.1751 0.1713 0.1700 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.15593501 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404362.67132065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69775750 PAW double counting = 61552.64914035 -59931.41368715 entropy T*S EENTRO = -0.00104993 eigenvalues EBANDS = -2525.13836392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50707449 eV energy without entropy = -415.50602456 energy(sigma->0) = -415.50672451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11595 total energy-change (2. order) :-0.5601513E-01 (-0.1316228E-02) number of electron 674.0000009 magnetization 0.3068989 augmentation part 200.1848094 magnetization 0.4766385 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.114381 electrons x Angstroem Tr[quadrupol] -14440.020601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction 7.445850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64157E-01 rms(broyden)= 0.64156E-01 rms(prec ) = 0.66730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 22.9284 2.6251 2.6251 1.9675 1.9675 2.0634 1.4376 1.4376 1.4471 1.0495 1.0495 0.6844 0.6844 0.7081 0.7081 0.6787 0.6787 0.6125 0.6125 0.5510 0.1069 0.4007 0.3586 0.2840 0.2840 0.3071 0.3071 0.2811 0.2552 0.2480 0.2480 0.2108 0.2067 0.1751 0.1713 0.1707 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09775991 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404349.85618478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62999733 PAW double counting = 61551.90272851 -59930.50495225 entropy T*S EENTRO = -0.00101536 eigenvalues EBANDS = -2538.04593729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56308962 eV energy without entropy = -415.56207426 energy(sigma->0) = -415.56275117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11052 total energy-change (2. order) :-0.4189032E-01 (-0.6150073E-03) number of electron 674.0000009 magnetization 0.2792219 augmentation part 200.1814780 magnetization 0.4484008 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.112764 electrons x Angstroem Tr[quadrupol] -14439.697690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction 7.004102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55070E-01 rms(broyden)= 0.55069E-01 rms(prec ) = 0.56819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 23.2055 2.7440 2.4321 2.4321 1.9733 1.9733 1.6048 1.4756 1.4756 1.0802 1.0802 0.7802 0.7802 0.8074 0.6615 0.6615 0.5888 0.5888 0.5984 0.5846 0.5846 0.1069 0.3755 0.3448 0.2840 0.2840 0.3087 0.2894 0.2067 0.2108 0.2665 0.2550 0.2478 0.2478 0.1751 0.1713 0.1703 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.65602242 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404340.79346091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57560399 PAW double counting = 61550.27508073 -59928.80334065 entropy T*S EENTRO = -0.00079565 eigenvalues EBANDS = -2546.72860418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60497994 eV energy without entropy = -415.60418429 energy(sigma->0) = -415.60471472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.6242411E-01 (-0.5459080E-03) number of electron 674.0000009 magnetization 0.3362753 augmentation part 200.1828487 magnetization 0.4725843 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.107941 electrons x Angstroem Tr[quadrupol] -14439.418502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction 6.382520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50247E-01 rms(broyden)= 0.50247E-01 rms(prec ) = 0.53587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 23.3256 3.4666 2.3184 2.3184 1.9723 1.9723 1.7443 1.5218 1.5218 1.1196 1.1196 0.8259 0.8259 0.8480 0.6613 0.6613 0.5928 0.5928 0.6368 0.6368 0.5552 0.1069 0.4050 0.3684 0.2840 0.2840 0.3278 0.3039 0.2904 0.2067 0.2108 0.2556 0.2556 0.2467 0.2467 0.1751 0.1713 0.1703 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03447206 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404332.64085107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49654339 PAW double counting = 61547.24296426 -59925.72531569 entropy T*S EENTRO = -0.00064830 eigenvalues EBANDS = -2554.28908300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66740405 eV energy without entropy = -415.66675575 energy(sigma->0) = -415.66718795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11937 total energy-change (2. order) :-0.5710236E-01 (-0.7749463E-03) number of electron 674.0000009 magnetization 0.1413267 augmentation part 200.1872290 magnetization 0.2201261 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.096125 electrons x Angstroem Tr[quadrupol] -14439.036619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 5.397036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37256E-01 rms(broyden)= 0.37256E-01 rms(prec ) = 0.40321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 23.4011 4.6920 2.3084 2.3084 1.9711 1.9711 1.9561 1.5081 1.5081 1.1503 1.1503 0.8815 0.8815 0.8320 0.8320 0.6736 0.6736 0.5938 0.5938 0.6421 0.5768 0.5768 0.1069 0.3813 0.3607 0.2840 0.2840 0.3137 0.3060 0.2863 0.2067 0.2108 0.2546 0.2524 0.2464 0.2464 0.1751 0.1713 0.1703 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.04905820 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404321.66294218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41273985 PAW double counting = 61547.14992881 -59925.60516176 entropy T*S EENTRO = -0.00081775 eigenvalues EBANDS = -2564.28182589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72450641 eV energy without entropy = -415.72368866 energy(sigma->0) = -415.72423383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12200 total energy-change (2. order) :-0.8513987E-01 (-0.7503520E-03) number of electron 674.0000009 magnetization -0.2584859 augmentation part 200.1876555 magnetization -0.1873585 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.077510 electrons x Angstroem Tr[quadrupol] -14438.627880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 3.889359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30814E-01 rms(broyden)= 0.30813E-01 rms(prec ) = 0.34764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 23.6559 6.3221 2.4484 2.4484 1.9710 1.9710 2.0438 1.4894 1.4894 1.1815 1.1815 1.0630 1.0630 0.8011 0.8011 0.6707 0.6707 0.5911 0.5911 0.6225 0.6225 0.5740 0.1069 0.3997 0.3697 0.2840 0.2840 0.3384 0.3072 0.3014 0.2821 0.2067 0.2108 0.2554 0.2510 0.2462 0.2462 0.1751 0.1713 0.1703 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54147556 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404310.59521287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30810342 PAW double counting = 61549.24559081 -59927.68137463 entropy T*S EENTRO = -0.00072120 eigenvalues EBANDS = -2573.84202167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80964628 eV energy without entropy = -415.80892508 energy(sigma->0) = -415.80940588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11838 total energy-change (2. order) :-0.1224015E+00 (-0.6019504E-03) number of electron 674.0000009 magnetization -0.4210491 augmentation part 200.1861945 magnetization -0.3145397 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.060993 electrons x Angstroem Tr[quadrupol] -14438.348922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 2.878545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29312E-01 rms(broyden)= 0.29312E-01 rms(prec ) = 0.34863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 23.9188 7.8590 2.4594 2.4594 1.9697 1.9697 1.8955 1.8177 1.4902 1.4902 1.0743 1.0743 1.0047 0.8073 0.8073 0.6684 0.6684 0.5949 0.5949 0.6495 0.6495 0.5664 0.5664 0.1069 0.3985 0.3689 0.2840 0.2840 0.3302 0.3048 0.2942 0.2067 0.2108 0.2778 0.2555 0.2511 0.2459 0.2453 0.1751 0.1713 0.1703 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53072885 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404303.10121204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17485111 PAW double counting = 61548.93308828 -59927.34547748 entropy T*S EENTRO = -0.00064915 eigenvalues EBANDS = -2580.33789170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93204783 eV energy without entropy = -415.93139868 energy(sigma->0) = -415.93183145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10853 total energy-change (2. order) :-0.9110489E-01 (-0.1275950E-03) number of electron 674.0000009 magnetization -0.4024419 augmentation part 200.1856206 magnetization -0.2812762 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.051941 electrons x Angstroem Tr[quadrupol] -14438.292595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 2.296362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29701E-01 rms(broyden)= 0.29701E-01 rms(prec ) = 0.30918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 23.9454 9.0811 2.4795 2.4795 1.9686 1.9686 1.8999 1.8999 1.4954 1.4954 1.0814 1.0814 1.1312 0.8219 0.8219 0.6697 0.6697 0.5961 0.5961 0.6894 0.6379 0.6379 0.5650 0.4643 0.1069 0.3699 0.3699 0.2840 0.2840 0.3199 0.3036 0.2931 0.2067 0.2108 0.2731 0.2550 0.2515 0.2458 0.2452 0.1751 0.1713 0.1703 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94857564 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404301.81848462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08302150 PAW double counting = 61549.53361835 -59927.95254606 entropy T*S EENTRO = -0.00055016 eigenvalues EBANDS = -2581.03130167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02315272 eV energy without entropy = -416.02260256 energy(sigma->0) = -416.02296933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.5055187E-01 (-0.6058668E-04) number of electron 674.0000009 magnetization -0.2862594 augmentation part 200.1862465 magnetization -0.1741379 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.044678 electrons x Angstroem Tr[quadrupol] -14438.270293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.841981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23069E-01 rms(broyden)= 0.23068E-01 rms(prec ) = 0.23623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 23.8849 10.3069 2.5977 2.5977 1.9694 1.9694 2.0946 1.5071 1.5071 1.5214 1.5214 1.0805 1.0805 0.8226 0.8226 0.6723 0.6723 0.7503 0.7503 0.5940 0.5940 0.6224 0.5582 0.5582 0.1069 0.3861 0.3718 0.2840 0.2840 0.3299 0.3035 0.3035 0.2819 0.2067 0.2108 0.2561 0.2561 0.2509 0.2466 0.2440 0.1751 0.1713 0.1703 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49421467 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404301.54619278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03214345 PAW double counting = 61553.17181654 -59931.62881515 entropy T*S EENTRO = -0.00073967 eigenvalues EBANDS = -2580.81064596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07370460 eV energy without entropy = -416.07296493 energy(sigma->0) = -416.07345804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.2007438E-01 (-0.4586500E-04) number of electron 674.0000009 magnetization -0.2091055 augmentation part 200.1877663 magnetization -0.1216550 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.037110 electrons x Angstroem Tr[quadrupol] -14438.267046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.419234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13443E-01 rms(broyden)= 0.13443E-01 rms(prec ) = 0.14140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 23.7574 10.3870 1.7095 1.7095 2.4022 2.1255 2.1255 1.6795 1.6795 1.0108 1.0108 0.7651 0.7651 0.6538 0.6538 0.6583 0.6583 0.5533 0.5533 0.5516 0.3997 0.3690 0.3460 0.3189 0.3189 0.1803 0.1664 0.1682 0.1706 0.1732 0.3053 0.2967 0.2076 0.2159 0.2806 0.2548 0.2530 0.2476 0.2434 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07148585 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404301.95894591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01125755 PAW double counting = 61557.76310099 -59936.27679696 entropy T*S EENTRO = -0.00110988 eigenvalues EBANDS = -2579.91728492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09377898 eV energy without entropy = -416.09266910 energy(sigma->0) = -416.09340902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) :-0.1333963E-02 (-0.1435139E-04) number of electron 674.0000009 magnetization -0.1524371 augmentation part 200.1868077 magnetization -0.0889252 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.031460 electrons x Angstroem Tr[quadrupol] -14438.308763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.203161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95615E-02 rms(broyden)= 0.95612E-02 rms(prec ) = 0.99141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 23.5463 10.9436 1.6874 1.6874 2.4849 2.1048 2.1048 1.7130 1.7130 1.0709 1.0709 0.8164 0.8164 0.7238 0.7238 0.6592 0.6592 0.6352 0.6352 0.5538 0.4247 0.3608 0.3608 0.3677 0.3018 0.3018 0.3189 0.3084 0.1888 0.1679 0.1741 0.1703 0.1713 0.2078 0.2804 0.2211 0.2533 0.2533 0.2476 0.2436 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85542449 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404303.59522887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01757850 PAW double counting = 61556.80178187 -59935.31224278 entropy T*S EENTRO = -0.00121556 eigenvalues EBANDS = -2578.07572489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09511294 eV energy without entropy = -416.09389738 energy(sigma->0) = -416.09470775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10053 total energy-change (2. order) :-0.3204962E-02 (-0.8708924E-05) number of electron 674.0000009 magnetization -0.0659561 augmentation part 200.1860135 magnetization -0.0218783 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.026298 electrons x Angstroem Tr[quadrupol] -14438.331412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.927295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76961E-02 rms(broyden)= 0.76959E-02 rms(prec ) = 0.79167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 23.2011 11.6167 2.6335 1.7621 1.7621 2.0814 2.0814 1.7666 1.7666 1.5057 1.0535 1.0535 0.7382 0.7382 0.7231 0.7231 0.6346 0.6346 0.5807 0.5807 0.5590 0.3847 0.3738 0.3628 0.1853 0.1678 0.1735 0.1700 0.1709 0.3296 0.3051 0.3051 0.3082 0.3082 0.2076 0.2171 0.2803 0.2537 0.2537 0.2408 0.2433 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57956765 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404304.66736120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02068917 PAW double counting = 61556.12196574 -59934.63380938 entropy T*S EENTRO = -0.00127004 eigenvalues EBANDS = -2576.73261415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09831790 eV energy without entropy = -416.09704786 energy(sigma->0) = -416.09789455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10218 total energy-change (2. order) :-0.1879603E-02 (-0.8455316E-05) number of electron 674.0000009 magnetization -0.0238834 augmentation part 200.1856623 magnetization -0.0033249 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.021546 electrons x Angstroem Tr[quadrupol] -14438.353511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.759735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46970E-02 rms(broyden)= 0.46967E-02 rms(prec ) = 0.50079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 23.0497 11.9569 1.7997 1.7997 2.5940 2.2173 2.2173 1.7487 1.7487 1.6820 1.1393 1.1393 0.7418 0.7418 0.7414 0.7414 0.6137 0.6137 0.6140 0.6140 0.5584 0.4753 0.3845 0.3743 0.3625 0.1850 0.1678 0.1734 0.1700 0.1709 0.2074 0.2171 0.3164 0.3164 0.3057 0.2924 0.2924 0.2798 0.2535 0.2535 0.2400 0.2430 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41201363 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404305.69913949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02475707 PAW double counting = 61555.21867600 -59933.73144301 entropy T*S EENTRO = -0.00130431 eigenvalues EBANDS = -2575.53827170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10019750 eV energy without entropy = -416.09889319 energy(sigma->0) = -416.09976273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7847 total energy-change (2. order) :-0.7462599E-03 (-0.3461310E-05) number of electron 674.0000009 magnetization -0.0139748 augmentation part 200.1858332 magnetization -0.0036660 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.018205 electrons x Angstroem Tr[quadrupol] -14438.364667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.587609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30594E-02 rms(broyden)= 0.30591E-02 rms(prec ) = 0.38445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 23.0199 12.1613 2.6095 2.6095 1.8108 1.8108 1.9021 1.9021 1.6737 1.6737 1.2257 1.2257 0.7413 0.7413 0.7594 0.7594 0.6629 0.6629 0.6544 0.5895 0.5895 0.5556 0.3933 0.3710 0.3709 0.3547 0.1679 0.1743 0.1702 0.1713 0.1871 0.3192 0.3058 0.2963 0.2963 0.2075 0.2181 0.2912 0.2747 0.2535 0.2535 0.2403 0.2423 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23989141 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404306.29210640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02678012 PAW double counting = 61554.66132946 -59933.17730525 entropy T*S EENTRO = -0.00130007 eigenvalues EBANDS = -2574.77274735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10094376 eV energy without entropy = -416.09964370 energy(sigma->0) = -416.10051041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7450 total energy-change (2. order) :-0.1096683E-02 (-0.2387481E-05) number of electron 674.0000009 magnetization 0.0055245 augmentation part 200.1862101 magnetization 0.0129138 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.015444 electrons x Angstroem Tr[quadrupol] -14438.376173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.452413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21482E-02 rms(broyden)= 0.21478E-02 rms(prec ) = 0.25842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 16.2138 12.1660 2.6918 2.4006 2.2611 1.5002 1.5002 1.6881 1.3668 1.3668 1.1147 0.7234 0.7234 0.7788 0.7788 0.6282 0.6282 0.5973 0.5411 0.5156 0.4115 0.3891 0.3806 0.1500 0.3476 0.1752 0.1679 0.1702 0.1711 0.3284 0.2112 0.3129 0.2976 0.2888 0.2696 0.2737 0.2390 0.2442 0.2500 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10469874 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404306.85593856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02755896 PAW double counting = 61554.27392424 -59932.79600489 entropy T*S EENTRO = -0.00130345 eigenvalues EBANDS = -2574.06948980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10204045 eV energy without entropy = -416.10073700 energy(sigma->0) = -416.10160596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6608 total energy-change (2. order) :-0.1017337E-03 (-0.1255057E-05) number of electron 674.0000009 magnetization -0.0154664 augmentation part 200.1857172 magnetization -0.0128913 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.013970 electrons x Angstroem Tr[quadrupol] -14438.387005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.367556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16905E-02 rms(broyden)= 0.16901E-02 rms(prec ) = 0.18799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 16.0820 12.2251 2.9309 2.3591 2.3591 1.5293 1.5293 1.6645 1.3473 1.3473 1.2351 0.7411 0.7411 0.7832 0.7832 0.6681 0.6681 0.5887 0.5399 0.5133 0.1306 0.4107 0.3986 0.3986 0.3764 0.1678 0.1751 0.1712 0.1702 0.3382 0.3287 0.2107 0.2996 0.2996 0.2364 0.2437 0.2499 0.2499 0.2680 0.2721 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01984266 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404307.42069909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03082395 PAW double counting = 61553.99717585 -59932.51694696 entropy T*S EENTRO = -0.00128882 eigenvalues EBANDS = -2573.42556408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10214218 eV energy without entropy = -416.10085336 energy(sigma->0) = -416.10171258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6638 total energy-change (2. order) :-0.5489651E-03 (-0.8333301E-06) number of electron 674.0000009 magnetization -0.0047801 augmentation part 200.1857375 magnetization 0.0017133 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.012790 electrons x Angstroem Tr[quadrupol] -14438.389066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.298333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17790E-02 rms(broyden)= 0.17787E-02 rms(prec ) = 0.21041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 16.2099 12.2607 3.0016 2.4432 2.4432 1.5023 1.5023 1.7711 1.4792 1.4792 1.2986 0.7386 0.7386 0.7688 0.7688 0.7690 0.6518 0.6228 0.5398 0.4964 0.4442 0.4121 0.4121 0.1306 0.3887 0.3492 0.1946 0.1678 0.1750 0.1710 0.1703 0.3317 0.3209 0.2103 0.2968 0.2859 0.2762 0.2720 0.2418 0.2488 0.2512 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.95062097 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404307.64258894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03083957 PAW double counting = 61553.59103352 -59932.11001564 entropy T*S EENTRO = -0.00128847 eigenvalues EBANDS = -2573.13580646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10269115 eV energy without entropy = -416.10140268 energy(sigma->0) = -416.10226166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6489 total energy-change (2. order) :-0.3976407E-03 (-0.5572992E-06) number of electron 674.0000009 magnetization -0.0109934 augmentation part 200.1854176 magnetization -0.0074757 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.011796 electrons x Angstroem Tr[quadrupol] -14438.392531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.204766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85730E-03 rms(broyden)= 0.85658E-03 rms(prec ) = 0.97191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 16.1157 12.2531 3.4197 2.6248 2.3860 1.4981 1.4981 1.8066 1.4965 1.4965 1.3565 1.0380 0.7393 0.7393 0.7724 0.7724 0.7808 0.5747 0.5747 0.5635 0.5380 0.1299 0.4139 0.3976 0.3976 0.1793 0.1744 0.1704 0.1704 0.1679 0.3590 0.2102 0.3356 0.3356 0.3148 0.2971 0.2823 0.2761 0.2725 0.2418 0.2506 0.2506 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85705486 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.02474652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03208883 PAW double counting = 61553.46154601 -59931.98059324 entropy T*S EENTRO = -0.00129199 eigenvalues EBANDS = -2572.66166104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10308879 eV energy without entropy = -416.10179680 energy(sigma->0) = -416.10265812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6116 total energy-change (2. order) :-0.5193195E-03 (-0.6411594E-06) number of electron 674.0000009 magnetization -0.0133341 augmentation part 200.1853739 magnetization -0.0092958 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.009298 electrons x Angstroem Tr[quadrupol] -14438.414792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.494318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15469E-02 rms(broyden)= 0.15465E-02 rms(prec ) = 0.20643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 15.9232 12.2450 3.6887 2.5825 2.4327 1.5103 1.5103 1.9824 1.5064 1.5064 1.2535 1.2535 0.7329 0.7329 0.7660 0.7660 0.7799 0.6147 0.6147 0.5493 0.5081 0.5081 0.1002 0.4211 0.4211 0.3773 0.1789 0.1745 0.1704 0.1704 0.1679 0.3554 0.2102 0.3370 0.3180 0.3180 0.2965 0.2824 0.2764 0.2725 0.2418 0.2510 0.2510 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14660775 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.43333078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03329115 PAW double counting = 61553.25437415 -59931.77439692 entropy T*S EENTRO = -0.00129036 eigenvalues EBANDS = -2572.54337741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10360811 eV energy without entropy = -416.10231775 energy(sigma->0) = -416.10317799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4848 total energy-change (2. order) :-0.2996630E-03 (-0.2770607E-06) number of electron 674.0000009 magnetization -0.0121754 augmentation part 200.1853687 magnetization -0.0079502 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.007731 electrons x Angstroem Tr[quadrupol] -14438.422155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.526303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16693E-02 rms(broyden)= 0.16689E-02 rms(prec ) = 0.23099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 11.4185 11.4185 3.1931 1.6549 1.6549 2.2558 2.2558 2.1101 1.7292 1.1038 0.9124 0.9124 0.8998 0.7024 0.7024 0.6827 0.6827 0.5858 0.5858 0.4896 0.4775 0.1067 0.3764 0.3764 0.1819 0.1682 0.1700 0.1700 0.1735 0.3379 0.3229 0.3169 0.3137 0.2415 0.2465 0.2465 0.2506 0.2967 0.2788 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17859426 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.59012166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03363725 PAW double counting = 61553.24281946 -59931.76368882 entropy T*S EENTRO = -0.00128977 eigenvalues EBANDS = -2572.41837278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10390777 eV energy without entropy = -416.10261800 energy(sigma->0) = -416.10347785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3590 total energy-change (2. order) :-0.3312398E-04 (-0.7895690E-07) number of electron 674.0000009 magnetization -0.0055057 augmentation part 200.1852905 magnetization -0.0016119 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.007266 electrons x Angstroem Tr[quadrupol] -14438.427967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.538046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12048E-02 rms(broyden)= 0.12043E-02 rms(prec ) = 0.15921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 11.5098 11.5098 3.8376 2.4476 2.1460 2.1460 1.5552 1.5552 1.7926 1.1168 0.9762 0.9762 0.9097 0.6875 0.6875 0.7113 0.7113 0.5812 0.5812 0.5223 0.4988 0.4651 0.1009 0.3750 0.3750 0.1836 0.1736 0.1680 0.1703 0.1703 0.3354 0.3172 0.3135 0.2415 0.2463 0.2477 0.2497 0.2966 0.2918 0.2784 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19033660 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.71492556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03401739 PAW double counting = 61553.20176226 -59931.72257882 entropy T*S EENTRO = -0.00129509 eigenvalues EBANDS = -2572.30577197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10394089 eV energy without entropy = -416.10264580 energy(sigma->0) = -416.10350920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4948 total energy-change (2. order) :-0.1481918E-03 (-0.1504704E-06) number of electron 674.0000009 magnetization -0.0025019 augmentation part 200.1852657 magnetization -0.0002555 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.007279 electrons x Angstroem Tr[quadrupol] -14438.430832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.538986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57527E-03 rms(broyden)= 0.57416E-03 rms(prec ) = 0.60854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 11.5004 11.5004 4.3647 2.6075 2.0902 2.0902 1.5422 1.5422 1.6338 1.4928 0.9938 0.9938 0.7009 0.7009 0.8871 0.8871 0.5935 0.5935 0.6837 0.6424 0.0668 0.5023 0.4641 0.3763 0.3763 0.1765 0.1738 0.1676 0.1692 0.1705 0.3307 0.3177 0.3134 0.3018 0.2962 0.2401 0.2415 0.2576 0.2471 0.2502 0.2785 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19127689 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.84679713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03446384 PAW double counting = 61553.23932379 -59931.76077039 entropy T*S EENTRO = -0.00129289 eigenvalues EBANDS = -2572.17480749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10408908 eV energy without entropy = -416.10279620 energy(sigma->0) = -416.10365812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5917 total energy-change (2. order) :-0.2904604E-03 (-0.2772935E-06) number of electron 674.0000009 magnetization -0.0036662 augmentation part 200.1853163 magnetization -0.0022614 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.008103 electrons x Angstroem Tr[quadrupol] -14438.429233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.551668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19837E-02 rms(broyden)= 0.19833E-02 rms(prec ) = 0.29014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 11.6850 11.6850 4.3774 2.5971 1.5405 1.5405 2.1293 2.1293 1.5567 1.5567 1.1132 0.7181 0.7181 0.9130 0.8863 0.8863 0.6451 0.6451 0.6884 0.6884 0.0409 0.5633 0.4628 0.3762 0.3762 0.1758 0.1676 0.1692 0.1703 0.1736 0.2203 0.3041 0.3041 0.3259 0.3181 0.3123 0.2971 0.2787 0.2416 0.2516 0.2516 0.2474 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20395814 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.93539168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03459542 PAW double counting = 61553.31026021 -59931.83230068 entropy T*S EENTRO = -0.00128654 eigenvalues EBANDS = -2572.09872873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10437955 eV energy without entropy = -416.10309301 energy(sigma->0) = -416.10395070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2813 total energy-change (2. order) :-0.6068160E-04 (-0.2733651E-07) number of electron 674.0000009 magnetization -0.0065460 augmentation part 200.1853223 magnetization -0.0048614 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.008142 electrons x Angstroem Tr[quadrupol] -14438.426198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.529999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14399E-02 rms(broyden)= 0.14395E-02 rms(prec ) = 0.20970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 12.3344 12.3344 4.4076 2.6220 2.2887 2.2887 1.4557 1.4557 1.4697 1.4697 1.1038 1.1038 0.9221 0.9221 0.7218 0.7218 0.6954 0.6954 0.6677 0.6677 0.0486 0.5686 0.5063 0.4582 0.3771 0.3771 0.1755 0.1677 0.1693 0.1736 0.1705 0.2050 0.3281 0.3281 0.3180 0.3113 0.2952 0.2843 0.2746 0.2696 0.2415 0.2523 0.2513 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18228915 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.92944144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03454724 PAW double counting = 61553.34089746 -59931.86299802 entropy T*S EENTRO = -0.00128751 eigenvalues EBANDS = -2572.08296142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10444023 eV energy without entropy = -416.10315271 energy(sigma->0) = -416.10401106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2677 total energy-change (2. order) :-0.7791525E-04 (-0.1757521E-07) number of electron 674.0000009 magnetization -0.0027771 augmentation part 200.1853370 magnetization -0.0003983 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.008223 electrons x Angstroem Tr[quadrupol] -14438.421439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.510761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79190E-03 rms(broyden)= 0.79113E-03 rms(prec ) = 0.10873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 11.9997 5.1463 5.1463 2.6371 2.4820 2.0771 1.5766 1.5766 1.3675 0.7872 0.7872 0.9544 0.7468 0.7468 0.0279 0.7688 0.6885 0.6240 0.6240 0.5020 0.5020 0.5396 0.4480 0.3833 0.1841 0.1734 0.1677 0.1705 0.1699 0.3436 0.3184 0.3132 0.3132 0.2394 0.2470 0.2509 0.2847 0.2658 0.2698 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16305125 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.88430987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03426631 PAW double counting = 61553.37189279 -59931.89378643 entropy T*S EENTRO = -0.00128832 eigenvalues EBANDS = -2572.10885817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10451814 eV energy without entropy = -416.10322982 energy(sigma->0) = -416.10408870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4270 total energy-change (2. order) :-0.1094751E-03 (-0.1325601E-06) number of electron 674.0000009 magnetization -0.0041771 augmentation part 200.1852342 magnetization -0.0029145 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.008160 electrons x Angstroem Tr[quadrupol] -14438.417614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.482503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24172E-03 rms(broyden)= 0.23918E-03 rms(prec ) = 0.25405E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 12.1458 5.2929 5.2929 2.7443 2.4773 2.2045 1.6051 1.6051 1.1695 1.1505 0.7690 0.7690 0.7756 0.7756 0.7570 0.7570 0.0278 0.6410 0.6410 0.4917 0.4917 0.5601 0.4353 0.4353 0.3832 0.1841 0.1730 0.1677 0.1706 0.1699 0.3417 0.3184 0.3184 0.3081 0.2394 0.2842 0.2765 0.2700 0.2470 0.2517 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13479349 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.92775206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03441203 PAW double counting = 61553.38805817 -59931.90976222 entropy T*S EENTRO = -0.00129198 eigenvalues EBANDS = -2572.03759936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10462762 eV energy without entropy = -416.10333564 energy(sigma->0) = -416.10419696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2860 total energy-change (2. order) :-0.8343793E-04 (-0.2456361E-07) number of electron 674.0000009 magnetization -0.0032113 augmentation part 200.1852545 magnetization -0.0018013 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.008390 electrons x Angstroem Tr[quadrupol] -14438.414443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.471088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25194E-03 rms(broyden)= 0.24958E-03 rms(prec ) = 0.27153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 12.1796 5.5159 5.5159 3.0053 2.5041 2.2190 1.6891 1.6891 1.2585 1.2585 0.8197 0.8197 0.8229 0.8229 0.7431 0.7431 0.0253 0.7102 0.4913 0.4913 0.6127 0.6127 0.5449 0.4461 0.3834 0.1811 0.1727 0.1675 0.1703 0.1699 0.3564 0.3172 0.3172 0.3066 0.2390 0.2842 0.2470 0.2504 0.2754 0.2692 0.2593 0.3274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12337856 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.92997731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03431288 PAW double counting = 61553.34726662 -59931.86886696 entropy T*S EENTRO = -0.00129112 eigenvalues EBANDS = -2572.02404802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10471106 eV energy without entropy = -416.10341993 energy(sigma->0) = -416.10428068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3325 total energy-change (2. order) :-0.7418425E-04 (-0.4425131E-07) number of electron 674.0000009 magnetization -0.0036326 augmentation part 200.1852569 magnetization -0.0026140 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.008703 electrons x Angstroem Tr[quadrupol] -14438.410615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.462663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21361E-03 rms(broyden)= 0.21083E-03 rms(prec ) = 0.24191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 12.2527 5.9832 5.9832 3.1767 2.5126 2.2408 1.6977 1.6977 1.2481 1.2481 0.7971 0.7971 0.7715 0.7715 0.8341 0.8341 0.0254 0.7140 0.6218 0.6218 0.5137 0.5137 0.5240 0.4893 0.4449 0.3835 0.1800 0.1675 0.1727 0.1708 0.1699 0.3355 0.3214 0.3165 0.3076 0.2278 0.2841 0.2472 0.2511 0.2511 0.2624 0.2753 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11495322 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.92784476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03422405 PAW double counting = 61553.32240025 -59931.84377894 entropy T*S EENTRO = -0.00129131 eigenvalues EBANDS = -2572.01796204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10478524 eV energy without entropy = -416.10349393 energy(sigma->0) = -416.10435480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2959 total energy-change (2. order) :-0.3972116E-04 (-0.2746420E-07) number of electron 674.0000009 magnetization -0.0034227 augmentation part 200.1852675 magnetization -0.0023269 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.008915 electrons x Angstroem Tr[quadrupol] -14438.407197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.447338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17415E-03 rms(broyden)= 0.17073E-03 rms(prec ) = 0.17494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2153 12.2508 6.2250 6.2250 3.1702 2.4992 2.2397 1.7634 1.7634 1.3191 1.1828 1.1828 0.7917 0.7917 0.8938 0.8938 0.6970 0.6970 0.0255 0.6422 0.6272 0.6272 0.5157 0.5157 0.4776 0.4776 0.4122 0.3812 0.1806 0.1677 0.1724 0.1715 0.1699 0.2050 0.3382 0.3182 0.3182 0.3072 0.2457 0.2469 0.2511 0.2604 0.2834 0.2775 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09962870 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.90605666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03408115 PAW double counting = 61553.32971175 -59931.85103433 entropy T*S EENTRO = -0.00129101 eigenvalues EBANDS = -2572.02437886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10482496 eV energy without entropy = -416.10353395 energy(sigma->0) = -416.10439462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3033 total energy-change (2. order) :-0.3338409E-04 (-0.3487249E-07) number of electron 674.0000009 magnetization -0.0012599 augmentation part 200.1852722 magnetization -0.0002809 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.009120 electrons x Angstroem Tr[quadrupol] -14438.404062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.430407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16907E-03 rms(broyden)= 0.16555E-03 rms(prec ) = 0.17218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 11.7626 6.1546 5.0759 3.1584 2.2561 2.2561 1.7458 1.7458 1.2730 1.2730 1.0062 0.8247 0.8247 0.6911 0.6911 0.6698 0.5367 0.5367 0.0247 0.5945 0.5217 0.4448 0.4448 0.4011 0.1676 0.1703 0.1714 0.1847 0.2035 0.3459 0.3327 0.3327 0.3094 0.2976 0.2856 0.2733 0.2566 0.2566 0.2440 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08269693 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.89411704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03399439 PAW double counting = 61553.31786109 -59931.83916931 entropy T*S EENTRO = -0.00129106 eigenvalues EBANDS = -2572.01934765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10485834 eV energy without entropy = -416.10356728 energy(sigma->0) = -416.10442799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.1661552E-04 (-0.2296657E-07) number of electron 674.0000009 magnetization -0.0013871 augmentation part 200.1852673 magnetization -0.0010209 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.009351 electrons x Angstroem Tr[quadrupol] -14438.399525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.385507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82835E-04 rms(broyden)= 0.75378E-04 rms(prec ) = 0.80917E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 11.8059 6.4173 5.1934 3.1630 2.3182 2.3182 1.8497 1.5985 1.2939 1.2939 1.1259 0.8322 0.7910 0.7088 0.7088 0.6756 0.5399 0.5399 0.0251 0.5954 0.5057 0.5057 0.4090 0.4090 0.1676 0.1703 0.1715 0.1847 0.1918 0.3557 0.3557 0.3379 0.3131 0.3131 0.2446 0.2486 0.2554 0.2836 0.2836 0.2692 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03779663 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.87588756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03390696 PAW double counting = 61553.32002486 -59931.84128285 entropy T*S EENTRO = -0.00129168 eigenvalues EBANDS = -2571.99265563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10487496 eV energy without entropy = -416.10358328 energy(sigma->0) = -416.10444440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2489 total energy-change (2. order) :-0.1041457E-04 (-0.1306727E-07) number of electron 674.0000009 magnetization -0.0008262 augmentation part 200.1852661 magnetization -0.0004590 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.009430 electrons x Angstroem Tr[quadrupol] -14438.396062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.332494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77225E-04 rms(broyden)= 0.69168E-04 rms(prec ) = 0.72730E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 11.8234 6.4237 5.9397 3.1630 2.5570 2.2998 2.0319 1.5584 1.5584 1.1994 1.1994 0.9056 0.7630 0.7630 0.0278 0.5911 0.5911 0.6754 0.5888 0.5888 0.6104 0.5253 0.4251 0.4251 0.3947 0.1837 0.1676 0.1703 0.1713 0.1913 0.2147 0.3434 0.3337 0.3337 0.3108 0.3060 0.2457 0.2486 0.2555 0.2852 0.2729 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98478412 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.87265984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03388750 PAW double counting = 61553.31416467 -59931.83539418 entropy T*S EENTRO = -0.00129169 eigenvalues EBANDS = -2571.94289025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10488537 eV energy without entropy = -416.10359368 energy(sigma->0) = -416.10445481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2650 total energy-change (2. order) :-0.1065848E-04 (-0.1905683E-07) number of electron 674.0000009 magnetization -0.0004626 augmentation part 200.1852639 magnetization -0.0002608 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.009530 electrons x Angstroem Tr[quadrupol] -14438.386860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.165427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92419E-04 rms(broyden)= 0.85798E-04 rms(prec ) = 0.11712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 11.8570 7.0289 6.2404 3.1434 2.5766 2.2941 2.0724 1.6355 1.6355 1.2076 1.2076 0.9901 0.7811 0.7811 0.7315 0.7315 0.6678 0.5097 0.5097 0.6221 0.0295 0.5038 0.4552 0.4452 0.4452 0.3554 0.3554 0.1854 0.1760 0.1678 0.1705 0.1704 0.2017 0.3321 0.3188 0.3095 0.2811 0.2811 0.2729 0.2633 0.2559 0.2448 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81771674 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.87313495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03388913 PAW double counting = 61553.30749725 -59931.82872703 entropy T*S EENTRO = -0.00129171 eigenvalues EBANDS = -2571.77535976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10489603 eV energy without entropy = -416.10360432 energy(sigma->0) = -416.10446546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2655 total energy-change (2. order) :-0.7831215E-05 (-0.1867542E-07) number of electron 674.0000009 magnetization -0.0004626 augmentation part 200.1852639 magnetization -0.0002608 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.009477 electrons x Angstroem Tr[quadrupol] -14438.383456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.107950 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76024038 Ewald energy TEWEN = 354432.26388099 -Hartree energ DENC = -404308.86971349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03388026 PAW double counting = 61553.30932430 -59931.83053579 entropy T*S EENTRO = -0.00129216 eigenvalues EBANDS = -2571.72132167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10490386 eV energy without entropy = -416.10361170 energy(sigma->0) = -416.10447314 -------------------------------------------------------------------------------------------------------- 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 -73.9093 2 -73.8970 3 -73.9087 4 -73.9043 5 -73.9093 6 -73.9038 7 -73.9060 8 -73.9073 9 -73.9133 10 -73.9025 11 -73.9084 12 -73.9047 13 -73.9081 14 -73.9080 15 -73.9060 16 -73.9045 17 -74.4263 18 -74.4309 19 -74.4204 20 -74.4225 21 -74.4159 22 -74.4278 23 -74.4162 24 -74.4343 25 -74.4262 26 -74.4241 27 -74.4214 28 -74.4246 29 -74.4313 30 -74.4321 31 -74.4232 32 -74.4374 33 -74.4498 34 -74.4209 35 -74.4500 36 -74.4294 37 -74.4165 38 -74.4123 39 -74.4187 40 -74.4268 41 -74.4224 42 -74.4223 43 -74.4241 44 -74.4209 45 -74.4083 46 -74.4222 47 -74.4538 48 -74.4152 49 -73.9370 50 -73.8896 51 -73.9379 52 -73.8889 53 -73.9596 54 -73.8908 55 -73.9119 56 -73.9203 57 -73.9050 58 -73.9029 59 -73.9174 60 -73.8897 61 -73.9296 62 -73.9254 63 -73.9056 64 -73.9199 65 -39.5102 66 -40.7007 67 -40.0157 68 -40.3223 69 -77.7449 70 -76.5496 71 -75.9432 72 -76.3011 73 -94.9351 E-fermi : -0.2544 XC(G=0): -5.1284 alpha+bet : -5.3836 Fermi energy: -0.2544329315 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5808 1.00000 2 -21.6290 1.00000 3 -21.0843 1.00000 4 -20.2340 1.00000 5 -11.1980 1.00000 6 -10.4042 1.00000 7 -9.8588 1.00000 8 -8.9828 1.00000 9 -8.4975 1.00000 10 -8.0268 1.00000 11 -8.0238 1.00000 12 -8.0232 1.00000 13 -8.0182 1.00000 14 -8.0154 1.00000 15 -8.0124 1.00000 16 -7.4064 1.00000 17 -7.3371 1.00000 18 -7.1959 1.00000 19 -7.0920 1.00000 20 -7.0898 1.00000 21 -7.0819 1.00000 22 -6.9564 1.00000 23 -6.9505 1.00000 24 -6.9456 1.00000 25 -6.9445 1.00000 26 -6.9371 1.00000 27 -6.9307 1.00000 28 -6.9237 1.00000 29 -6.9224 1.00000 30 -6.9009 1.00000 31 -6.8213 1.00000 32 -6.5556 1.00000 33 -6.4871 1.00000 34 -6.4853 1.00000 35 -6.4838 1.00000 36 -6.2115 1.00000 37 -6.1899 1.00000 38 -6.1876 1.00000 39 -6.1816 1.00000 40 -6.1803 1.00000 41 -6.1784 1.00000 42 -6.1752 1.00000 43 -6.1740 1.00000 44 -6.1731 1.00000 45 -6.1716 1.00000 46 -6.1686 1.00000 47 -6.1667 1.00000 48 -6.1656 1.00000 49 -6.1650 1.00000 50 -6.1627 1.00000 51 -6.0836 1.00000 52 -6.0798 1.00000 53 -6.0738 1.00000 54 -6.0351 1.00000 55 -6.0204 1.00000 56 -6.0164 1.00000 57 -6.0144 1.00000 58 -6.0129 1.00000 59 -6.0110 1.00000 60 -5.9039 1.00000 61 -5.8608 1.00000 62 -5.8201 1.00000 63 -5.8197 1.00000 64 -5.8161 1.00000 65 -5.8140 1.00000 66 -5.8063 1.00000 67 -5.6992 1.00000 68 -5.6968 1.00000 69 -5.6946 1.00000 70 -5.6918 1.00000 71 -5.6885 1.00000 72 -5.6869 1.00000 73 -5.4394 1.00000 74 -5.3488 1.00000 75 -5.3468 1.00000 76 -5.3448 1.00000 77 -5.3427 1.00000 78 -5.3392 1.00000 79 -5.3213 1.00000 80 -5.2549 1.00000 81 -5.2488 1.00000 82 -5.2231 1.00000 83 -5.2000 1.00000 84 -5.1874 1.00000 85 -5.1816 1.00000 86 -5.1788 1.00000 87 -5.1754 1.00000 88 -5.1605 1.00000 89 -5.1465 1.00000 90 -5.1419 1.00000 91 -5.1413 1.00000 92 -5.1391 1.00000 93 -5.1372 1.00000 94 -5.1234 1.00000 95 -4.7536 1.00000 96 -4.7493 1.00000 97 -4.7358 1.00000 98 -4.7292 1.00000 99 -4.7276 1.00000 100 -4.7206 1.00000 101 -4.6884 1.00000 102 -4.6811 1.00000 103 -4.6779 1.00000 104 -4.6767 1.00000 105 -4.6734 1.00000 106 -4.6724 1.00000 107 -4.6705 1.00000 108 -4.6673 1.00000 109 -4.6661 1.00000 110 -4.6637 1.00000 111 -4.6563 1.00000 112 -4.6487 1.00000 113 -4.5508 1.00000 114 -4.5401 1.00000 115 -4.5375 1.00000 116 -4.5361 1.00000 117 -4.5350 1.00000 118 -4.5313 1.00000 119 -4.3485 1.00000 120 -4.2991 1.00000 121 -4.2561 1.00000 122 -4.2493 1.00000 123 -4.2468 1.00000 124 -4.2373 1.00000 125 -4.2341 1.00000 126 -4.2313 1.00000 127 -4.2285 1.00000 128 -4.1618 1.00000 129 -4.1594 1.00000 130 -4.1561 1.00000 131 -4.1279 1.00000 132 -4.1094 1.00000 133 -4.1002 1.00000 134 -4.0923 1.00000 135 -4.0873 1.00000 136 -4.0838 1.00000 137 -4.0791 1.00000 138 -4.0748 1.00000 139 -3.9668 1.00000 140 -3.9445 1.00000 141 -3.9424 1.00000 142 -3.9375 1.00000 143 -3.9323 1.00000 144 -3.9253 1.00000 145 -3.9233 1.00000 146 -3.9211 1.00000 147 -3.9129 1.00000 148 -3.8141 1.00000 149 -3.8108 1.00000 150 -3.7978 1.00000 151 -3.7135 1.00000 152 -3.7103 1.00000 153 -3.7083 1.00000 154 -3.7005 1.00000 155 -3.6963 1.00000 156 -3.6862 1.00000 157 -3.6221 1.00000 158 -3.6188 1.00000 159 -3.6127 1.00000 160 -3.4605 1.00000 161 -3.4574 1.00000 162 -3.4549 1.00000 163 -3.4531 1.00000 164 -3.4463 1.00000 165 -3.4424 1.00000 166 -3.3741 1.00000 167 -3.3528 1.00000 168 -3.3515 1.00000 169 -3.3446 1.00000 170 -3.3391 1.00000 171 -3.3372 1.00000 172 -3.3263 1.00000 173 -3.3110 1.00000 174 -3.3030 1.00000 175 -3.2866 1.00000 176 -3.2842 1.00000 177 -3.2698 1.00000 178 -3.2640 1.00000 179 -3.2590 1.00000 180 -3.2556 1.00000 181 -3.2554 1.00000 182 -3.2538 1.00000 183 -3.2529 1.00000 184 -3.2488 1.00000 185 -3.2468 1.00000 186 -3.2431 1.00000 187 -3.2423 1.00000 188 -3.2377 1.00000 189 -3.2359 1.00000 190 -3.2346 1.00000 191 -3.2298 1.00000 192 -3.2259 1.00000 193 -3.2120 1.00000 194 -3.1629 1.00000 195 -3.1297 1.00000 196 -3.1166 1.00000 197 -3.1133 1.00000 198 -3.1086 1.00000 199 -3.1027 1.00000 200 -3.0735 1.00000 201 -3.0670 1.00000 202 -3.0583 1.00000 203 -3.0469 1.00000 204 -3.0426 1.00000 205 -3.0335 1.00000 206 -3.0046 1.00000 207 -2.9820 1.00000 208 -2.9642 1.00000 209 -2.9581 1.00000 210 -2.9550 1.00000 211 -2.9398 1.00000 212 -2.9304 1.00000 213 -2.9252 1.00000 214 -2.9182 1.00000 215 -2.9107 1.00000 216 -2.7662 1.00000 217 -2.6620 1.00000 218 -2.5596 1.00000 219 -2.5531 1.00000 220 -2.5508 1.00000 221 -2.5453 1.00000 222 -2.5404 1.00000 223 -2.5390 1.00000 224 -2.4893 1.00000 225 -2.4855 1.00000 226 -2.4828 1.00000 227 -2.4806 1.00000 228 -2.4780 1.00000 229 -2.4682 1.00000 230 -2.4290 1.00000 231 -2.4258 1.00000 232 -2.4203 1.00000 233 -2.3760 1.00000 234 -2.3567 1.00000 235 -2.3460 1.00000 236 -2.2918 1.00000 237 -2.2862 1.00000 238 -2.2788 1.00000 239 -2.2783 1.00000 240 -2.2715 1.00000 241 -2.2688 1.00000 242 -2.2644 1.00000 243 -2.1960 1.00000 244 -2.1867 1.00000 245 -2.1851 1.00000 246 -2.1788 1.00000 247 -2.1072 1.00000 248 -2.0507 1.00000 249 -1.9149 1.00000 250 -1.9014 1.00000 251 -1.8903 1.00000 252 -1.8846 1.00000 253 -1.8806 1.00000 254 -1.8764 1.00000 255 -1.8435 1.00000 256 -1.8276 1.00000 257 -1.8101 1.00000 258 -1.8074 1.00000 259 -1.8006 1.00000 260 -1.8000 1.00000 261 -1.7966 1.00000 262 -1.7906 1.00000 263 -1.7723 1.00000 264 -1.7710 1.00000 265 -1.7670 1.00000 266 -1.7651 1.00000 267 -1.7585 1.00000 268 -1.7467 1.00000 269 -1.6076 1.00000 270 -1.5987 1.00000 271 -1.5892 1.00000 272 -1.5839 1.00000 273 -1.5794 1.00000 274 -1.5768 1.00000 275 -1.5523 1.00000 276 -1.5266 1.00000 277 -1.5236 1.00000 278 -1.5225 1.00000 279 -1.5023 1.00000 280 -1.4804 1.00000 281 -1.4767 1.00000 282 -1.4733 1.00000 283 -1.4678 1.00000 284 -1.4625 1.00000 285 -1.4475 1.00000 286 -1.4384 1.00000 287 -1.4031 1.00000 288 -1.3254 1.00000 289 -1.3219 1.00000 290 -1.3134 1.00000 291 -1.3115 1.00000 292 -1.3077 1.00000 293 -1.3021 1.00000 294 -1.2890 1.00000 295 -1.2012 1.00000 296 -1.1987 1.00000 297 -1.1953 1.00000 298 -1.0230 1.00000 299 -1.0150 1.00000 300 -0.9835 1.00000 301 -0.7950 1.00000 302 -0.7925 1.00000 303 -0.7895 1.00000 304 -0.7887 1.00000 305 -0.7851 1.00000 306 -0.7834 1.00000 307 -0.7257 1.00000 308 -0.7225 1.00000 309 -0.6432 1.00000 310 -0.6020 1.00000 311 -0.5892 1.00000 312 -0.5880 1.00000 313 -0.5837 1.00000 314 -0.5633 1.00000 315 -0.5414 1.00000 316 -0.4767 1.00000 317 -0.4579 1.00000 318 -0.4371 1.00000 319 -0.3861 1.00062 320 -0.3851 1.00069 321 -0.3827 1.00086 322 -0.2792 0.86804 323 -0.2683 0.72565 324 -0.2258 0.09287 325 -0.2210 0.05132 326 -0.2166 0.02207 327 -0.2159 0.01765 328 -0.2143 0.00916 329 -0.2116 -0.00305 330 -0.2097 -0.01029 331 -0.2078 -0.01654 332 -0.2050 -0.02401 333 -0.1986 -0.03337 334 -0.1971 -0.03441 335 -0.1929 -0.03545 336 -0.1567 -0.00921 337 -0.1562 -0.00895 338 -0.1530 -0.00728 339 -0.0200 -0.00000 340 0.0079 -0.00000 341 0.0160 -0.00000 342 0.0231 -0.00000 343 0.0239 -0.00000 344 0.0255 -0.00000 345 0.0263 -0.00000 346 0.0421 -0.00000 347 0.0432 -0.00000 348 0.0469 -0.00000 349 0.0500 -0.00000 350 0.0515 -0.00000 351 0.0543 -0.00000 352 0.0679 -0.00000 353 0.1338 -0.00000 354 0.3302 -0.00000 355 0.3308 -0.00000 356 0.3318 -0.00000 357 0.3574 -0.00000 358 0.3577 -0.00000 359 0.3591 -0.00000 360 0.4281 -0.00000 361 0.6893 -0.00000 362 0.6984 -0.00000 363 0.7241 -0.00000 364 1.7659 0.00000 365 1.8101 0.00000 366 1.8112 0.00000 367 1.8127 0.00000 368 1.8146 0.00000 369 1.8158 0.00000 370 1.8325 0.00000 371 2.0518 0.00000 372 2.1157 0.00000 373 2.1186 0.00000 374 2.1317 0.00000 375 2.1379 0.00000 376 2.1506 0.00000 377 2.1672 0.00000 378 2.2026 0.00000 379 2.2760 0.00000 380 2.3378 0.00000 381 2.3491 0.00000 382 2.3515 0.00000 383 2.3545 0.00000 384 2.3971 0.00000 385 2.4130 0.00000 386 2.4778 0.00000 387 2.4888 0.00000 388 2.4976 0.00000 389 2.8219 0.00000 390 2.8325 0.00000 391 2.8436 0.00000 392 3.4101 0.00000 393 3.4516 0.00000 394 3.4660 0.00000 395 3.4775 0.00000 396 3.5046 0.00000 397 3.5437 0.00000 398 4.2567 0.00000 399 4.3234 0.00000 400 4.4264 0.00000 401 4.4490 0.00000 402 4.4773 0.00000 403 4.5464 0.00000 404 4.8131 0.00000 405 5.1682 0.00000 406 5.2220 0.00000 407 5.2667 0.00000 408 5.2897 0.00000 409 5.3141 0.00000 410 5.3493 0.00000 411 5.3656 0.00000 412 5.3888 0.00000 413 5.4344 0.00000 414 5.6216 0.00000 415 5.6638 0.00000 416 5.7813 0.00000 417 5.7890 0.00000 418 5.8408 0.00000 419 5.8986 0.00000 420 5.9093 0.00000 421 5.9561 0.00000 422 6.1479 0.00000 423 6.2484 0.00000 424 6.3074 0.00000 425 6.3514 0.00000 426 6.3712 0.00000 427 6.3969 0.00000 428 6.4327 0.00000 429 6.5253 0.00000 430 6.5590 0.00000 431 6.7356 0.00000 432 6.7949 0.00000 433 6.8508 0.00000 434 6.8939 0.00000 435 6.9090 0.00000 436 6.9475 0.00000 437 7.0581 0.00000 438 7.1023 0.00000 439 7.1120 0.00000 440 7.1424 0.00000 441 7.1946 0.00000 442 7.2556 0.00000 443 7.3187 0.00000 444 7.3513 0.00000 445 7.3943 0.00000 446 7.4370 0.00000 447 7.4618 0.00000 448 7.5427 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5807 1.00000 2 -21.6289 1.00000 3 -21.0842 1.00000 4 -20.2339 1.00000 5 -11.1979 1.00000 6 -10.4037 1.00000 7 -9.6156 1.00000 8 -8.9853 1.00000 9 -8.9338 1.00000 10 -8.3268 1.00000 11 -8.3250 1.00000 12 -8.2578 1.00000 13 -7.6231 1.00000 14 -7.4391 1.00000 15 -7.4355 1.00000 16 -7.3087 1.00000 17 -7.2466 1.00000 18 -7.1273 1.00000 19 -7.1052 1.00000 20 -7.0995 1.00000 21 -7.0902 1.00000 22 -7.0421 1.00000 23 -6.9249 1.00000 24 -6.9175 1.00000 25 -6.8688 1.00000 26 -6.8371 1.00000 27 -6.7619 1.00000 28 -6.7598 1.00000 29 -6.7237 1.00000 30 -6.6963 1.00000 31 -6.6929 1.00000 32 -6.5917 1.00000 33 -6.5879 1.00000 34 -6.5675 1.00000 35 -6.5435 1.00000 36 -6.4807 1.00000 37 -6.4781 1.00000 38 -6.4653 1.00000 39 -6.3721 1.00000 40 -6.3631 1.00000 41 -6.3602 1.00000 42 -6.3357 1.00000 43 -6.3315 1.00000 44 -6.2297 1.00000 45 -6.2217 1.00000 46 -6.2107 1.00000 47 -6.1721 1.00000 48 -6.1197 1.00000 49 -6.1138 1.00000 50 -6.0519 1.00000 51 -6.0502 1.00000 52 -6.0327 1.00000 53 -6.0196 1.00000 54 -6.0098 1.00000 55 -5.9944 1.00000 56 -5.9875 1.00000 57 -5.9715 1.00000 58 -5.9611 1.00000 59 -5.9581 1.00000 60 -5.9527 1.00000 61 -5.9478 1.00000 62 -5.9444 1.00000 63 -5.9405 1.00000 64 -5.9024 1.00000 65 -5.8592 1.00000 66 -5.8470 1.00000 67 -5.7893 1.00000 68 -5.7834 1.00000 69 -5.7311 1.00000 70 -5.6990 1.00000 71 -5.6882 1.00000 72 -5.6152 1.00000 73 -5.6114 1.00000 74 -5.5982 1.00000 75 -5.5945 1.00000 76 -5.5318 1.00000 77 -5.5309 1.00000 78 -5.4424 1.00000 79 -5.4082 1.00000 80 -5.3758 1.00000 81 -5.2952 1.00000 82 -5.2794 1.00000 83 -5.2318 1.00000 84 -5.2297 1.00000 85 -5.1854 1.00000 86 -5.1715 1.00000 87 -5.1522 1.00000 88 -5.0800 1.00000 89 -5.0716 1.00000 90 -5.0583 1.00000 91 -5.0539 1.00000 92 -5.0133 1.00000 93 -5.0108 1.00000 94 -4.9902 1.00000 95 -4.9756 1.00000 96 -4.9453 1.00000 97 -4.8894 1.00000 98 -4.8864 1.00000 99 -4.8314 1.00000 100 -4.8242 1.00000 101 -4.7843 1.00000 102 -4.7802 1.00000 103 -4.7625 1.00000 104 -4.7500 1.00000 105 -4.7437 1.00000 106 -4.7104 1.00000 107 -4.7060 1.00000 108 -4.6327 1.00000 109 -4.6284 1.00000 110 -4.6051 1.00000 111 -4.5877 1.00000 112 -4.5627 1.00000 113 -4.5602 1.00000 114 -4.5134 1.00000 115 -4.5086 1.00000 116 -4.4793 1.00000 117 -4.3960 1.00000 118 -4.3733 1.00000 119 -4.3687 1.00000 120 -4.3328 1.00000 121 -4.3264 1.00000 122 -4.2802 1.00000 123 -4.2638 1.00000 124 -4.2279 1.00000 125 -4.1817 1.00000 126 -4.1696 1.00000 127 -4.1640 1.00000 128 -4.1563 1.00000 129 -4.1415 1.00000 130 -4.1115 1.00000 131 -4.0752 1.00000 132 -4.0641 1.00000 133 -4.0583 1.00000 134 -4.0493 1.00000 135 -4.0404 1.00000 136 -4.0088 1.00000 137 -3.9943 1.00000 138 -3.9841 1.00000 139 -3.9705 1.00000 140 -3.9543 1.00000 141 -3.9416 1.00000 142 -3.9323 1.00000 143 -3.9074 1.00000 144 -3.8879 1.00000 145 -3.8568 1.00000 146 -3.8000 1.00000 147 -3.7738 1.00000 148 -3.7648 1.00000 149 -3.7517 1.00000 150 -3.7474 1.00000 151 -3.7411 1.00000 152 -3.7277 1.00000 153 -3.7168 1.00000 154 -3.6778 1.00000 155 -3.6720 1.00000 156 -3.6547 1.00000 157 -3.6315 1.00000 158 -3.6255 1.00000 159 -3.6016 1.00000 160 -3.5937 1.00000 161 -3.5597 1.00000 162 -3.5483 1.00000 163 -3.5447 1.00000 164 -3.5377 1.00000 165 -3.5319 1.00000 166 -3.5205 1.00000 167 -3.4985 1.00000 168 -3.4853 1.00000 169 -3.4813 1.00000 170 -3.4353 1.00000 171 -3.4241 1.00000 172 -3.4194 1.00000 173 -3.4061 1.00000 174 -3.3926 1.00000 175 -3.3855 1.00000 176 -3.3783 1.00000 177 -3.3596 1.00000 178 -3.3524 1.00000 179 -3.3465 1.00000 180 -3.3296 1.00000 181 -3.3050 1.00000 182 -3.2728 1.00000 183 -3.2618 1.00000 184 -3.2480 1.00000 185 -3.2414 1.00000 186 -3.2285 1.00000 187 -3.2217 1.00000 188 -3.2088 1.00000 189 -3.1978 1.00000 190 -3.1889 1.00000 191 -3.1838 1.00000 192 -3.1810 1.00000 193 -3.1647 1.00000 194 -3.1594 1.00000 195 -3.1530 1.00000 196 -3.1479 1.00000 197 -3.0966 1.00000 198 -3.0814 1.00000 199 -3.0522 1.00000 200 -3.0024 1.00000 201 -2.9823 1.00000 202 -2.9428 1.00000 203 -2.9063 1.00000 204 -2.8908 1.00000 205 -2.8860 1.00000 206 -2.8790 1.00000 207 -2.8626 1.00000 208 -2.8425 1.00000 209 -2.7804 1.00000 210 -2.7697 1.00000 211 -2.7666 1.00000 212 -2.7600 1.00000 213 -2.7437 1.00000 214 -2.7323 1.00000 215 -2.6086 1.00000 216 -2.6000 1.00000 217 -2.5939 1.00000 218 -2.5887 1.00000 219 -2.5730 1.00000 220 -2.5398 1.00000 221 -2.4444 1.00000 222 -2.4354 1.00000 223 -2.4296 1.00000 224 -2.4256 1.00000 225 -2.4202 1.00000 226 -2.4172 1.00000 227 -2.4135 1.00000 228 -2.4091 1.00000 229 -2.3924 1.00000 230 -2.3889 1.00000 231 -2.3715 1.00000 232 -2.3554 1.00000 233 -2.3396 1.00000 234 -2.3278 1.00000 235 -2.3163 1.00000 236 -2.3065 1.00000 237 -2.2532 1.00000 238 -2.2228 1.00000 239 -2.2190 1.00000 240 -2.2035 1.00000 241 -2.2007 1.00000 242 -2.1643 1.00000 243 -2.1535 1.00000 244 -2.1116 1.00000 245 -2.0700 1.00000 246 -2.0409 1.00000 247 -2.0169 1.00000 248 -1.9893 1.00000 249 -1.9735 1.00000 250 -1.9656 1.00000 251 -1.9467 1.00000 252 -1.9325 1.00000 253 -1.8595 1.00000 254 -1.8400 1.00000 255 -1.8340 1.00000 256 -1.7983 1.00000 257 -1.7629 1.00000 258 -1.7572 1.00000 259 -1.6644 1.00000 260 -1.6518 1.00000 261 -1.6464 1.00000 262 -1.6298 1.00000 263 -1.6173 1.00000 264 -1.6088 1.00000 265 -1.6004 1.00000 266 -1.5633 1.00000 267 -1.5490 1.00000 268 -1.4842 1.00000 269 -1.4604 1.00000 270 -1.4462 1.00000 271 -1.4406 1.00000 272 -1.4339 1.00000 273 -1.4254 1.00000 274 -1.3932 1.00000 275 -1.3718 1.00000 276 -1.3669 1.00000 277 -1.3595 1.00000 278 -1.3539 1.00000 279 -1.3485 1.00000 280 -1.3375 1.00000 281 -1.3193 1.00000 282 -1.3114 1.00000 283 -1.2914 1.00000 284 -1.2669 1.00000 285 -1.2593 1.00000 286 -1.2289 1.00000 287 -1.2264 1.00000 288 -1.1991 1.00000 289 -1.1861 1.00000 290 -1.1570 1.00000 291 -1.1466 1.00000 292 -1.1045 1.00000 293 -1.0902 1.00000 294 -1.0895 1.00000 295 -1.0846 1.00000 296 -1.0764 1.00000 297 -1.0391 1.00000 298 -0.9286 1.00000 299 -0.9241 1.00000 300 -0.8818 1.00000 301 -0.8741 1.00000 302 -0.8614 1.00000 303 -0.8598 1.00000 304 -0.8252 1.00000 305 -0.8137 1.00000 306 -0.7961 1.00000 307 -0.7577 1.00000 308 -0.7479 1.00000 309 -0.7299 1.00000 310 -0.7017 1.00000 311 -0.6847 1.00000 312 -0.6786 1.00000 313 -0.6681 1.00000 314 -0.6315 1.00000 315 -0.6202 1.00000 316 -0.6160 1.00000 317 -0.5777 1.00000 318 -0.5659 1.00000 319 -0.5588 1.00000 320 -0.5440 1.00000 321 -0.5046 1.00000 322 -0.4949 1.00000 323 -0.4652 1.00000 324 -0.4614 1.00000 325 -0.4443 1.00000 326 -0.4380 1.00000 327 -0.4328 1.00000 328 -0.4233 1.00001 329 -0.4178 1.00002 330 -0.3891 1.00047 331 -0.3820 1.00092 332 -0.3744 1.00180 333 -0.3708 1.00242 334 -0.3698 1.00262 335 -0.3572 1.00667 336 -0.3422 1.01618 337 -0.2651 0.67576 338 -0.2463 0.36456 339 -0.2425 0.30392 340 -0.2383 0.24140 341 -0.1885 -0.03425 342 -0.1821 -0.02998 343 -0.1774 -0.02582 344 -0.1733 -0.02203 345 -0.1685 -0.01774 346 -0.1672 -0.01667 347 -0.1398 -0.00278 348 -0.1376 -0.00233 349 -0.0197 -0.00000 350 0.0217 -0.00000 351 0.0245 -0.00000 352 0.0499 -0.00000 353 0.0531 -0.00000 354 0.0792 -0.00000 355 0.0836 -0.00000 356 0.0946 -0.00000 357 0.2963 -0.00000 358 0.4007 -0.00000 359 0.4196 -0.00000 360 0.4237 -0.00000 361 0.5205 -0.00000 362 0.5630 -0.00000 363 0.6000 -0.00000 364 0.6139 -0.00000 365 0.6698 -0.00000 366 1.2370 0.00000 367 1.3573 0.00000 368 1.3650 0.00000 369 1.4487 0.00000 370 1.5220 0.00000 371 1.6258 0.00000 372 1.6487 0.00000 373 1.7261 0.00000 374 1.7309 0.00000 375 1.8310 0.00000 376 1.8654 0.00000 377 1.9399 0.00000 378 2.0688 0.00000 379 2.0753 0.00000 380 2.2467 0.00000 381 2.2583 0.00000 382 2.6938 0.00000 383 2.7285 0.00000 384 2.7510 0.00000 385 2.7948 0.00000 386 2.9585 0.00000 387 3.0358 0.00000 388 3.2745 0.00000 389 3.2784 0.00000 390 3.3139 0.00000 391 3.3344 0.00000 392 3.7122 0.00000 393 3.7842 0.00000 394 3.9103 0.00000 395 3.9396 0.00000 396 3.9999 0.00000 397 4.0578 0.00000 398 4.0803 0.00000 399 4.1982 0.00000 400 4.2258 0.00000 401 4.7513 0.00000 402 5.0014 0.00000 403 5.0092 0.00000 404 5.0764 0.00000 405 5.1762 0.00000 406 5.2311 0.00000 407 5.3160 0.00000 408 5.3635 0.00000 409 5.3921 0.00000 410 5.4027 0.00000 411 5.4531 0.00000 412 5.4971 0.00000 413 5.6278 0.00000 414 5.6875 0.00000 415 5.7228 0.00000 416 5.7789 0.00000 417 5.8687 0.00000 418 5.8945 0.00000 419 5.9286 0.00000 420 5.9414 0.00000 421 5.9434 0.00000 422 5.9570 0.00000 423 5.9837 0.00000 424 6.0105 0.00000 425 6.0305 0.00000 426 6.0734 0.00000 427 6.1813 0.00000 428 6.2886 0.00000 429 6.3666 0.00000 430 6.4699 0.00000 431 6.5113 0.00000 432 6.5863 0.00000 433 6.6220 0.00000 434 6.6486 0.00000 435 6.6952 0.00000 436 6.7218 0.00000 437 6.7453 0.00000 438 6.8020 0.00000 439 6.8254 0.00000 440 6.8627 0.00000 441 6.9042 0.00000 442 6.9275 0.00000 443 6.9686 0.00000 444 7.0277 0.00000 445 7.1067 0.00000 446 7.1770 0.00000 447 7.2531 0.00000 448 7.4146 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5807 1.00000 2 -21.6289 1.00000 3 -21.0842 1.00000 4 -20.2339 1.00000 5 -11.1979 1.00000 6 -10.4038 1.00000 7 -9.6156 1.00000 8 -8.9829 1.00000 9 -8.9363 1.00000 10 -8.3260 1.00000 11 -8.3253 1.00000 12 -8.2580 1.00000 13 -7.6240 1.00000 14 -7.4394 1.00000 15 -7.4354 1.00000 16 -7.3075 1.00000 17 -7.2461 1.00000 18 -7.1212 1.00000 19 -7.1043 1.00000 20 -7.1017 1.00000 21 -7.0939 1.00000 22 -7.0472 1.00000 23 -6.9199 1.00000 24 -6.9163 1.00000 25 -6.8702 1.00000 26 -6.8393 1.00000 27 -6.7611 1.00000 28 -6.7595 1.00000 29 -6.7199 1.00000 30 -6.6961 1.00000 31 -6.6943 1.00000 32 -6.5941 1.00000 33 -6.5884 1.00000 34 -6.5685 1.00000 35 -6.5422 1.00000 36 -6.4802 1.00000 37 -6.4787 1.00000 38 -6.4641 1.00000 39 -6.3747 1.00000 40 -6.3608 1.00000 41 -6.3597 1.00000 42 -6.3351 1.00000 43 -6.3323 1.00000 44 -6.2279 1.00000 45 -6.2222 1.00000 46 -6.2085 1.00000 47 -6.1708 1.00000 48 -6.1271 1.00000 49 -6.1122 1.00000 50 -6.0602 1.00000 51 -6.0506 1.00000 52 -6.0307 1.00000 53 -6.0204 1.00000 54 -6.0065 1.00000 55 -5.9941 1.00000 56 -5.9892 1.00000 57 -5.9757 1.00000 58 -5.9605 1.00000 59 -5.9582 1.00000 60 -5.9552 1.00000 61 -5.9437 1.00000 62 -5.9421 1.00000 63 -5.9393 1.00000 64 -5.8842 1.00000 65 -5.8605 1.00000 66 -5.8577 1.00000 67 -5.7907 1.00000 68 -5.7856 1.00000 69 -5.7259 1.00000 70 -5.7057 1.00000 71 -5.6875 1.00000 72 -5.6222 1.00000 73 -5.6089 1.00000 74 -5.5986 1.00000 75 -5.5969 1.00000 76 -5.5330 1.00000 77 -5.5308 1.00000 78 -5.4504 1.00000 79 -5.4077 1.00000 80 -5.3711 1.00000 81 -5.2917 1.00000 82 -5.2763 1.00000 83 -5.2335 1.00000 84 -5.2282 1.00000 85 -5.1840 1.00000 86 -5.1784 1.00000 87 -5.1469 1.00000 88 -5.0803 1.00000 89 -5.0729 1.00000 90 -5.0565 1.00000 91 -5.0508 1.00000 92 -5.0131 1.00000 93 -5.0100 1.00000 94 -4.9870 1.00000 95 -4.9805 1.00000 96 -4.9418 1.00000 97 -4.8903 1.00000 98 -4.8859 1.00000 99 -4.8319 1.00000 100 -4.8261 1.00000 101 -4.7826 1.00000 102 -4.7805 1.00000 103 -4.7585 1.00000 104 -4.7489 1.00000 105 -4.7477 1.00000 106 -4.7078 1.00000 107 -4.7049 1.00000 108 -4.6319 1.00000 109 -4.6274 1.00000 110 -4.5992 1.00000 111 -4.5938 1.00000 112 -4.5680 1.00000 113 -4.5598 1.00000 114 -4.5123 1.00000 115 -4.5096 1.00000 116 -4.4800 1.00000 117 -4.3875 1.00000 118 -4.3738 1.00000 119 -4.3716 1.00000 120 -4.3353 1.00000 121 -4.3278 1.00000 122 -4.2814 1.00000 123 -4.2647 1.00000 124 -4.2326 1.00000 125 -4.1819 1.00000 126 -4.1725 1.00000 127 -4.1667 1.00000 128 -4.1439 1.00000 129 -4.1360 1.00000 130 -4.1143 1.00000 131 -4.0778 1.00000 132 -4.0606 1.00000 133 -4.0583 1.00000 134 -4.0512 1.00000 135 -4.0449 1.00000 136 -4.0178 1.00000 137 -3.9929 1.00000 138 -3.9825 1.00000 139 -3.9700 1.00000 140 -3.9494 1.00000 141 -3.9391 1.00000 142 -3.9289 1.00000 143 -3.8992 1.00000 144 -3.8783 1.00000 145 -3.8579 1.00000 146 -3.8052 1.00000 147 -3.7719 1.00000 148 -3.7626 1.00000 149 -3.7590 1.00000 150 -3.7496 1.00000 151 -3.7424 1.00000 152 -3.7322 1.00000 153 -3.7122 1.00000 154 -3.6726 1.00000 155 -3.6689 1.00000 156 -3.6531 1.00000 157 -3.6291 1.00000 158 -3.6220 1.00000 159 -3.6050 1.00000 160 -3.5938 1.00000 161 -3.5607 1.00000 162 -3.5476 1.00000 163 -3.5431 1.00000 164 -3.5397 1.00000 165 -3.5281 1.00000 166 -3.5159 1.00000 167 -3.5004 1.00000 168 -3.4870 1.00000 169 -3.4823 1.00000 170 -3.4295 1.00000 171 -3.4268 1.00000 172 -3.4201 1.00000 173 -3.3987 1.00000 174 -3.3940 1.00000 175 -3.3845 1.00000 176 -3.3751 1.00000 177 -3.3617 1.00000 178 -3.3496 1.00000 179 -3.3444 1.00000 180 -3.3305 1.00000 181 -3.2935 1.00000 182 -3.2763 1.00000 183 -3.2615 1.00000 184 -3.2537 1.00000 185 -3.2426 1.00000 186 -3.2288 1.00000 187 -3.2153 1.00000 188 -3.2062 1.00000 189 -3.1994 1.00000 190 -3.1894 1.00000 191 -3.1858 1.00000 192 -3.1823 1.00000 193 -3.1721 1.00000 194 -3.1567 1.00000 195 -3.1489 1.00000 196 -3.1398 1.00000 197 -3.1044 1.00000 198 -3.0909 1.00000 199 -3.0812 1.00000 200 -2.9894 1.00000 201 -2.9800 1.00000 202 -2.9649 1.00000 203 -2.9025 1.00000 204 -2.8981 1.00000 205 -2.8862 1.00000 206 -2.8760 1.00000 207 -2.8673 1.00000 208 -2.8408 1.00000 209 -2.8079 1.00000 210 -2.7709 1.00000 211 -2.7662 1.00000 212 -2.7581 1.00000 213 -2.7468 1.00000 214 -2.6983 1.00000 215 -2.6138 1.00000 216 -2.5995 1.00000 217 -2.5939 1.00000 218 -2.5881 1.00000 219 -2.5839 1.00000 220 -2.5421 1.00000 221 -2.4426 1.00000 222 -2.4343 1.00000 223 -2.4310 1.00000 224 -2.4253 1.00000 225 -2.4225 1.00000 226 -2.4174 1.00000 227 -2.4127 1.00000 228 -2.4110 1.00000 229 -2.3985 1.00000 230 -2.3893 1.00000 231 -2.3687 1.00000 232 -2.3541 1.00000 233 -2.3463 1.00000 234 -2.3221 1.00000 235 -2.3130 1.00000 236 -2.2963 1.00000 237 -2.2622 1.00000 238 -2.2211 1.00000 239 -2.2161 1.00000 240 -2.2098 1.00000 241 -2.2035 1.00000 242 -2.1631 1.00000 243 -2.1488 1.00000 244 -2.0957 1.00000 245 -2.0549 1.00000 246 -2.0376 1.00000 247 -2.0112 1.00000 248 -1.9976 1.00000 249 -1.9797 1.00000 250 -1.9603 1.00000 251 -1.9462 1.00000 252 -1.9366 1.00000 253 -1.8600 1.00000 254 -1.8474 1.00000 255 -1.8302 1.00000 256 -1.8201 1.00000 257 -1.7614 1.00000 258 -1.7557 1.00000 259 -1.6685 1.00000 260 -1.6540 1.00000 261 -1.6475 1.00000 262 -1.6288 1.00000 263 -1.6164 1.00000 264 -1.6084 1.00000 265 -1.5959 1.00000 266 -1.5635 1.00000 267 -1.5429 1.00000 268 -1.4749 1.00000 269 -1.4657 1.00000 270 -1.4454 1.00000 271 -1.4381 1.00000 272 -1.4294 1.00000 273 -1.4225 1.00000 274 -1.3903 1.00000 275 -1.3862 1.00000 276 -1.3646 1.00000 277 -1.3573 1.00000 278 -1.3556 1.00000 279 -1.3491 1.00000 280 -1.3392 1.00000 281 -1.3175 1.00000 282 -1.3132 1.00000 283 -1.2896 1.00000 284 -1.2832 1.00000 285 -1.2545 1.00000 286 -1.2343 1.00000 287 -1.2258 1.00000 288 -1.1971 1.00000 289 -1.1916 1.00000 290 -1.1557 1.00000 291 -1.1467 1.00000 292 -1.1059 1.00000 293 -1.0900 1.00000 294 -1.0893 1.00000 295 -1.0799 1.00000 296 -1.0731 1.00000 297 -1.0516 1.00000 298 -0.9296 1.00000 299 -0.9216 1.00000 300 -0.8850 1.00000 301 -0.8745 1.00000 302 -0.8648 1.00000 303 -0.8523 1.00000 304 -0.8171 1.00000 305 -0.8134 1.00000 306 -0.7950 1.00000 307 -0.7569 1.00000 308 -0.7478 1.00000 309 -0.7326 1.00000 310 -0.6908 1.00000 311 -0.6862 1.00000 312 -0.6769 1.00000 313 -0.6654 1.00000 314 -0.6317 1.00000 315 -0.6191 1.00000 316 -0.6142 1.00000 317 -0.5796 1.00000 318 -0.5625 1.00000 319 -0.5608 1.00000 320 -0.5437 1.00000 321 -0.5043 1.00000 322 -0.4942 1.00000 323 -0.4694 1.00000 324 -0.4647 1.00000 325 -0.4404 1.00000 326 -0.4383 1.00000 327 -0.4321 1.00000 328 -0.4235 1.00001 329 -0.4149 1.00003 330 -0.3905 1.00041 331 -0.3827 1.00086 332 -0.3765 1.00150 333 -0.3724 1.00212 334 -0.3612 1.00506 335 -0.3554 1.00751 336 -0.3410 1.01723 337 -0.2655 0.68233 338 -0.2470 0.37600 339 -0.2427 0.30747 340 -0.2379 0.23576 341 -0.1895 -0.03470 342 -0.1827 -0.03040 343 -0.1787 -0.02698 344 -0.1735 -0.02224 345 -0.1719 -0.02076 346 -0.1653 -0.01509 347 -0.1397 -0.00276 348 -0.1372 -0.00226 349 -0.0083 -0.00000 350 0.0096 -0.00000 351 0.0226 -0.00000 352 0.0528 -0.00000 353 0.0541 -0.00000 354 0.0809 -0.00000 355 0.0857 -0.00000 356 0.0950 -0.00000 357 0.2914 -0.00000 358 0.4021 -0.00000 359 0.4207 -0.00000 360 0.4231 -0.00000 361 0.5335 -0.00000 362 0.5533 -0.00000 363 0.6040 -0.00000 364 0.6171 -0.00000 365 0.6731 -0.00000 366 1.2388 0.00000 367 1.3586 0.00000 368 1.3621 0.00000 369 1.4566 0.00000 370 1.5255 0.00000 371 1.6238 0.00000 372 1.6565 0.00000 373 1.7277 0.00000 374 1.7292 0.00000 375 1.7945 0.00000 376 1.8732 0.00000 377 1.9632 0.00000 378 2.0567 0.00000 379 2.0744 0.00000 380 2.2402 0.00000 381 2.2536 0.00000 382 2.7000 0.00000 383 2.7314 0.00000 384 2.7493 0.00000 385 2.7919 0.00000 386 2.9502 0.00000 387 3.0312 0.00000 388 3.2758 0.00000 389 3.2768 0.00000 390 3.3015 0.00000 391 3.3385 0.00000 392 3.7369 0.00000 393 3.7503 0.00000 394 3.9177 0.00000 395 3.9404 0.00000 396 4.0052 0.00000 397 4.0531 0.00000 398 4.0731 0.00000 399 4.2114 0.00000 400 4.2215 0.00000 401 4.7888 0.00000 402 4.9993 0.00000 403 5.0113 0.00000 404 5.0741 0.00000 405 5.1507 0.00000 406 5.2201 0.00000 407 5.3024 0.00000 408 5.3528 0.00000 409 5.3863 0.00000 410 5.4188 0.00000 411 5.4547 0.00000 412 5.4977 0.00000 413 5.6531 0.00000 414 5.6848 0.00000 415 5.7225 0.00000 416 5.7549 0.00000 417 5.8772 0.00000 418 5.9015 0.00000 419 5.9121 0.00000 420 5.9420 0.00000 421 5.9452 0.00000 422 5.9519 0.00000 423 5.9786 0.00000 424 6.0021 0.00000 425 6.0499 0.00000 426 6.0755 0.00000 427 6.2055 0.00000 428 6.2593 0.00000 429 6.4133 0.00000 430 6.4654 0.00000 431 6.5162 0.00000 432 6.5461 0.00000 433 6.6100 0.00000 434 6.6738 0.00000 435 6.7016 0.00000 436 6.7337 0.00000 437 6.7463 0.00000 438 6.7770 0.00000 439 6.8193 0.00000 440 6.8556 0.00000 441 6.9001 0.00000 442 6.9489 0.00000 443 6.9844 0.00000 444 7.0175 0.00000 445 7.1127 0.00000 446 7.1343 0.00000 447 7.1524 0.00000 448 7.2801 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5808 1.00000 2 -21.6288 1.00000 3 -21.0842 1.00000 4 -20.2340 1.00000 5 -11.1979 1.00000 6 -10.4038 1.00000 7 -9.6157 1.00000 8 -8.9870 1.00000 9 -8.9321 1.00000 10 -8.3258 1.00000 11 -8.3253 1.00000 12 -8.2579 1.00000 13 -7.6244 1.00000 14 -7.4367 1.00000 15 -7.4346 1.00000 16 -7.3163 1.00000 17 -7.2370 1.00000 18 -7.1209 1.00000 19 -7.1054 1.00000 20 -7.1003 1.00000 21 -7.0984 1.00000 22 -7.0519 1.00000 23 -6.9245 1.00000 24 -6.9180 1.00000 25 -6.8634 1.00000 26 -6.8377 1.00000 27 -6.7605 1.00000 28 -6.7587 1.00000 29 -6.7209 1.00000 30 -6.6941 1.00000 31 -6.6934 1.00000 32 -6.5960 1.00000 33 -6.5900 1.00000 34 -6.5681 1.00000 35 -6.5412 1.00000 36 -6.4808 1.00000 37 -6.4781 1.00000 38 -6.4625 1.00000 39 -6.3720 1.00000 40 -6.3636 1.00000 41 -6.3602 1.00000 42 -6.3363 1.00000 43 -6.3332 1.00000 44 -6.2282 1.00000 45 -6.2247 1.00000 46 -6.2047 1.00000 47 -6.1630 1.00000 48 -6.1291 1.00000 49 -6.1125 1.00000 50 -6.0492 1.00000 51 -6.0469 1.00000 52 -6.0368 1.00000 53 -6.0220 1.00000 54 -6.0114 1.00000 55 -5.9976 1.00000 56 -5.9770 1.00000 57 -5.9688 1.00000 58 -5.9627 1.00000 59 -5.9590 1.00000 60 -5.9560 1.00000 61 -5.9462 1.00000 62 -5.9427 1.00000 63 -5.9404 1.00000 64 -5.9076 1.00000 65 -5.8645 1.00000 66 -5.8415 1.00000 67 -5.7924 1.00000 68 -5.7841 1.00000 69 -5.7260 1.00000 70 -5.7089 1.00000 71 -5.6879 1.00000 72 -5.6185 1.00000 73 -5.6090 1.00000 74 -5.5997 1.00000 75 -5.5933 1.00000 76 -5.5347 1.00000 77 -5.5336 1.00000 78 -5.4493 1.00000 79 -5.4056 1.00000 80 -5.3729 1.00000 81 -5.2931 1.00000 82 -5.2770 1.00000 83 -5.2313 1.00000 84 -5.2197 1.00000 85 -5.1797 1.00000 86 -5.1773 1.00000 87 -5.1554 1.00000 88 -5.0792 1.00000 89 -5.0721 1.00000 90 -5.0597 1.00000 91 -5.0465 1.00000 92 -5.0155 1.00000 93 -5.0099 1.00000 94 -4.9841 1.00000 95 -4.9795 1.00000 96 -4.9534 1.00000 97 -4.8906 1.00000 98 -4.8833 1.00000 99 -4.8312 1.00000 100 -4.8199 1.00000 101 -4.7833 1.00000 102 -4.7793 1.00000 103 -4.7589 1.00000 104 -4.7482 1.00000 105 -4.7444 1.00000 106 -4.7134 1.00000 107 -4.7089 1.00000 108 -4.6298 1.00000 109 -4.6282 1.00000 110 -4.6026 1.00000 111 -4.5964 1.00000 112 -4.5682 1.00000 113 -4.5538 1.00000 114 -4.5130 1.00000 115 -4.5094 1.00000 116 -4.4792 1.00000 117 -4.3903 1.00000 118 -4.3769 1.00000 119 -4.3731 1.00000 120 -4.3381 1.00000 121 -4.3254 1.00000 122 -4.2991 1.00000 123 -4.2557 1.00000 124 -4.2173 1.00000 125 -4.1779 1.00000 126 -4.1721 1.00000 127 -4.1586 1.00000 128 -4.1483 1.00000 129 -4.1305 1.00000 130 -4.1117 1.00000 131 -4.0751 1.00000 132 -4.0642 1.00000 133 -4.0591 1.00000 134 -4.0484 1.00000 135 -4.0429 1.00000 136 -4.0012 1.00000 137 -3.9883 1.00000 138 -3.9868 1.00000 139 -3.9795 1.00000 140 -3.9566 1.00000 141 -3.9450 1.00000 142 -3.9368 1.00000 143 -3.9092 1.00000 144 -3.8864 1.00000 145 -3.8590 1.00000 146 -3.7890 1.00000 147 -3.7628 1.00000 148 -3.7603 1.00000 149 -3.7543 1.00000 150 -3.7468 1.00000 151 -3.7423 1.00000 152 -3.7257 1.00000 153 -3.7068 1.00000 154 -3.6714 1.00000 155 -3.6700 1.00000 156 -3.6512 1.00000 157 -3.6338 1.00000 158 -3.6317 1.00000 159 -3.6053 1.00000 160 -3.5967 1.00000 161 -3.5662 1.00000 162 -3.5573 1.00000 163 -3.5474 1.00000 164 -3.5420 1.00000 165 -3.5341 1.00000 166 -3.5156 1.00000 167 -3.5071 1.00000 168 -3.5012 1.00000 169 -3.4861 1.00000 170 -3.4348 1.00000 171 -3.4268 1.00000 172 -3.4206 1.00000 173 -3.4049 1.00000 174 -3.3986 1.00000 175 -3.3873 1.00000 176 -3.3765 1.00000 177 -3.3686 1.00000 178 -3.3552 1.00000 179 -3.3450 1.00000 180 -3.3365 1.00000 181 -3.2966 1.00000 182 -3.2736 1.00000 183 -3.2610 1.00000 184 -3.2547 1.00000 185 -3.2348 1.00000 186 -3.2279 1.00000 187 -3.2165 1.00000 188 -3.2060 1.00000 189 -3.1929 1.00000 190 -3.1880 1.00000 191 -3.1731 1.00000 192 -3.1714 1.00000 193 -3.1653 1.00000 194 -3.1573 1.00000 195 -3.1509 1.00000 196 -3.1360 1.00000 197 -3.1059 1.00000 198 -3.0809 1.00000 199 -3.0632 1.00000 200 -2.9896 1.00000 201 -2.9782 1.00000 202 -2.9685 1.00000 203 -2.8982 1.00000 204 -2.8963 1.00000 205 -2.8848 1.00000 206 -2.8771 1.00000 207 -2.8692 1.00000 208 -2.8411 1.00000 209 -2.7981 1.00000 210 -2.7755 1.00000 211 -2.7708 1.00000 212 -2.7616 1.00000 213 -2.7463 1.00000 214 -2.7184 1.00000 215 -2.6134 1.00000 216 -2.6016 1.00000 217 -2.5943 1.00000 218 -2.5889 1.00000 219 -2.5692 1.00000 220 -2.5483 1.00000 221 -2.4468 1.00000 222 -2.4356 1.00000 223 -2.4332 1.00000 224 -2.4250 1.00000 225 -2.4214 1.00000 226 -2.4186 1.00000 227 -2.4107 1.00000 228 -2.4056 1.00000 229 -2.3987 1.00000 230 -2.3928 1.00000 231 -2.3669 1.00000 232 -2.3542 1.00000 233 -2.3469 1.00000 234 -2.3169 1.00000 235 -2.3133 1.00000 236 -2.2960 1.00000 237 -2.2585 1.00000 238 -2.2263 1.00000 239 -2.2182 1.00000 240 -2.2069 1.00000 241 -2.1863 1.00000 242 -2.1620 1.00000 243 -2.1437 1.00000 244 -2.1139 1.00000 245 -2.0535 1.00000 246 -2.0402 1.00000 247 -2.0062 1.00000 248 -1.9996 1.00000 249 -1.9691 1.00000 250 -1.9588 1.00000 251 -1.9533 1.00000 252 -1.9387 1.00000 253 -1.8554 1.00000 254 -1.8521 1.00000 255 -1.8236 1.00000 256 -1.8221 1.00000 257 -1.7580 1.00000 258 -1.7556 1.00000 259 -1.6698 1.00000 260 -1.6568 1.00000 261 -1.6516 1.00000 262 -1.6252 1.00000 263 -1.6247 1.00000 264 -1.6067 1.00000 265 -1.5956 1.00000 266 -1.5643 1.00000 267 -1.5363 1.00000 268 -1.4748 1.00000 269 -1.4559 1.00000 270 -1.4494 1.00000 271 -1.4432 1.00000 272 -1.4331 1.00000 273 -1.4283 1.00000 274 -1.3887 1.00000 275 -1.3840 1.00000 276 -1.3659 1.00000 277 -1.3572 1.00000 278 -1.3539 1.00000 279 -1.3426 1.00000 280 -1.3413 1.00000 281 -1.3155 1.00000 282 -1.3121 1.00000 283 -1.2948 1.00000 284 -1.2782 1.00000 285 -1.2526 1.00000 286 -1.2377 1.00000 287 -1.2223 1.00000 288 -1.2051 1.00000 289 -1.1847 1.00000 290 -1.1535 1.00000 291 -1.1488 1.00000 292 -1.1011 1.00000 293 -1.0911 1.00000 294 -1.0878 1.00000 295 -1.0815 1.00000 296 -1.0717 1.00000 297 -1.0533 1.00000 298 -0.9256 1.00000 299 -0.9187 1.00000 300 -0.9048 1.00000 301 -0.8749 1.00000 302 -0.8671 1.00000 303 -0.8577 1.00000 304 -0.8159 1.00000 305 -0.8131 1.00000 306 -0.7932 1.00000 307 -0.7588 1.00000 308 -0.7472 1.00000 309 -0.7290 1.00000 310 -0.6969 1.00000 311 -0.6836 1.00000 312 -0.6814 1.00000 313 -0.6600 1.00000 314 -0.6316 1.00000 315 -0.6200 1.00000 316 -0.6172 1.00000 317 -0.5769 1.00000 318 -0.5643 1.00000 319 -0.5597 1.00000 320 -0.5467 1.00000 321 -0.5081 1.00000 322 -0.4925 1.00000 323 -0.4651 1.00000 324 -0.4631 1.00000 325 -0.4459 1.00000 326 -0.4377 1.00000 327 -0.4339 1.00000 328 -0.4248 1.00001 329 -0.4196 1.00002 330 -0.3871 1.00057 331 -0.3796 1.00114 332 -0.3754 1.00165 333 -0.3716 1.00226 334 -0.3645 1.00396 335 -0.3487 1.01137 336 -0.3400 1.01805 337 -0.2577 0.55496 338 -0.2442 0.33098 339 -0.2395 0.25941 340 -0.2332 0.17350 341 -0.1841 -0.03151 342 -0.1800 -0.02812 343 -0.1741 -0.02279 344 -0.1706 -0.01954 345 -0.1678 -0.01718 346 -0.1651 -0.01493 347 -0.1389 -0.00258 348 -0.1375 -0.00231 349 0.0027 -0.00000 350 0.0170 -0.00000 351 0.0228 -0.00000 352 0.0451 -0.00000 353 0.0458 -0.00000 354 0.0760 -0.00000 355 0.0788 -0.00000 356 0.0949 -0.00000 357 0.2873 -0.00000 358 0.4074 -0.00000 359 0.4208 -0.00000 360 0.4225 -0.00000 361 0.5271 -0.00000 362 0.5516 -0.00000 363 0.6065 -0.00000 364 0.6103 -0.00000 365 0.6715 -0.00000 366 1.2354 0.00000 367 1.3583 0.00000 368 1.3644 0.00000 369 1.4469 0.00000 370 1.5169 0.00000 371 1.6217 0.00000 372 1.6696 0.00000 373 1.7250 0.00000 374 1.7293 0.00000 375 1.8010 0.00000 376 1.8830 0.00000 377 1.9682 0.00000 378 2.0531 0.00000 379 2.0687 0.00000 380 2.2379 0.00000 381 2.2509 0.00000 382 2.7054 0.00000 383 2.7363 0.00000 384 2.7535 0.00000 385 2.7765 0.00000 386 2.9330 0.00000 387 3.0413 0.00000 388 3.2758 0.00000 389 3.2799 0.00000 390 3.3008 0.00000 391 3.3381 0.00000 392 3.7271 0.00000 393 3.7692 0.00000 394 3.9059 0.00000 395 3.9489 0.00000 396 3.9984 0.00000 397 4.0493 0.00000 398 4.0637 0.00000 399 4.2124 0.00000 400 4.2268 0.00000 401 4.7528 0.00000 402 4.9981 0.00000 403 5.0109 0.00000 404 5.1012 0.00000 405 5.1751 0.00000 406 5.2320 0.00000 407 5.3040 0.00000 408 5.3501 0.00000 409 5.3887 0.00000 410 5.4118 0.00000 411 5.4317 0.00000 412 5.4820 0.00000 413 5.6670 0.00000 414 5.7106 0.00000 415 5.7249 0.00000 416 5.7914 0.00000 417 5.8537 0.00000 418 5.8964 0.00000 419 5.9030 0.00000 420 5.9384 0.00000 421 5.9478 0.00000 422 5.9543 0.00000 423 5.9569 0.00000 424 5.9954 0.00000 425 6.0475 0.00000 426 6.0769 0.00000 427 6.1460 0.00000 428 6.2753 0.00000 429 6.4141 0.00000 430 6.4919 0.00000 431 6.5223 0.00000 432 6.5761 0.00000 433 6.6194 0.00000 434 6.6788 0.00000 435 6.6980 0.00000 436 6.7299 0.00000 437 6.7470 0.00000 438 6.7698 0.00000 439 6.8178 0.00000 440 6.8624 0.00000 441 6.8936 0.00000 442 6.9062 0.00000 443 6.9800 0.00000 444 7.0089 0.00000 445 7.0724 0.00000 446 7.1302 0.00000 447 7.2193 0.00000 448 7.3177 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5808 1.00000 2 -21.6289 1.00000 3 -21.0843 1.00000 4 -20.2339 1.00000 5 -11.1978 1.00000 6 -10.4038 1.00000 7 -9.1582 1.00000 8 -9.1508 1.00000 9 -9.1468 1.00000 10 -8.9805 1.00000 11 -7.8273 1.00000 12 -7.8101 1.00000 13 -7.8043 1.00000 14 -7.4572 1.00000 15 -7.4524 1.00000 16 -7.4514 1.00000 17 -7.1957 1.00000 18 -6.9900 1.00000 19 -6.9835 1.00000 20 -6.9810 1.00000 21 -6.9749 1.00000 22 -6.9720 1.00000 23 -6.9688 1.00000 24 -6.8520 1.00000 25 -6.7048 1.00000 26 -6.6969 1.00000 27 -6.6861 1.00000 28 -6.6761 1.00000 29 -6.6744 1.00000 30 -6.6681 1.00000 31 -6.6190 1.00000 32 -6.6168 1.00000 33 -6.6157 1.00000 34 -6.6118 1.00000 35 -6.6095 1.00000 36 -6.6078 1.00000 37 -6.5488 1.00000 38 -6.4797 1.00000 39 -6.4746 1.00000 40 -6.4673 1.00000 41 -6.4643 1.00000 42 -6.4618 1.00000 43 -6.4587 1.00000 44 -6.4190 1.00000 45 -6.4149 1.00000 46 -6.4101 1.00000 47 -6.1766 1.00000 48 -6.1724 1.00000 49 -6.1699 1.00000 50 -6.1673 1.00000 51 -6.1659 1.00000 52 -6.1649 1.00000 53 -6.0548 1.00000 54 -6.0429 1.00000 55 -6.0396 1.00000 56 -6.0169 1.00000 57 -5.9880 1.00000 58 -5.9733 1.00000 59 -5.9708 1.00000 60 -5.9667 1.00000 61 -5.9636 1.00000 62 -5.8768 1.00000 63 -5.7119 1.00000 64 -5.6926 1.00000 65 -5.6881 1.00000 66 -5.6713 1.00000 67 -5.6683 1.00000 68 -5.6647 1.00000 69 -5.6624 1.00000 70 -5.6583 1.00000 71 -5.6527 1.00000 72 -5.6383 1.00000 73 -5.6270 1.00000 74 -5.6225 1.00000 75 -5.5477 1.00000 76 -5.5365 1.00000 77 -5.5254 1.00000 78 -5.5227 1.00000 79 -5.5207 1.00000 80 -5.5189 1.00000 81 -5.4369 1.00000 82 -5.4009 1.00000 83 -5.3951 1.00000 84 -5.3392 1.00000 85 -5.1871 1.00000 86 -5.1819 1.00000 87 -5.1705 1.00000 88 -5.0643 1.00000 89 -5.0571 1.00000 90 -5.0517 1.00000 91 -5.0475 1.00000 92 -5.0453 1.00000 93 -5.0374 1.00000 94 -5.0261 1.00000 95 -5.0253 1.00000 96 -5.0205 1.00000 97 -5.0122 1.00000 98 -4.9978 1.00000 99 -4.9040 1.00000 100 -4.9036 1.00000 101 -4.9003 1.00000 102 -4.7954 1.00000 103 -4.7171 1.00000 104 -4.7148 1.00000 105 -4.7029 1.00000 106 -4.7012 1.00000 107 -4.6957 1.00000 108 -4.6905 1.00000 109 -4.6806 1.00000 110 -4.5637 1.00000 111 -4.5540 1.00000 112 -4.5515 1.00000 113 -4.4675 1.00000 114 -4.4367 1.00000 115 -4.4303 1.00000 116 -4.3596 1.00000 117 -4.3434 1.00000 118 -4.3356 1.00000 119 -4.3310 1.00000 120 -4.3223 1.00000 121 -4.3170 1.00000 122 -4.3142 1.00000 123 -4.3123 1.00000 124 -4.3082 1.00000 125 -4.3038 1.00000 126 -4.3000 1.00000 127 -4.2938 1.00000 128 -4.1893 1.00000 129 -4.0853 1.00000 130 -4.0324 1.00000 131 -4.0210 1.00000 132 -4.0181 1.00000 133 -3.9982 1.00000 134 -3.9947 1.00000 135 -3.9914 1.00000 136 -3.9853 1.00000 137 -3.9456 1.00000 138 -3.9400 1.00000 139 -3.9256 1.00000 140 -3.8705 1.00000 141 -3.8600 1.00000 142 -3.8532 1.00000 143 -3.8450 1.00000 144 -3.8430 1.00000 145 -3.8374 1.00000 146 -3.8156 1.00000 147 -3.7610 1.00000 148 -3.7543 1.00000 149 -3.7490 1.00000 150 -3.7462 1.00000 151 -3.7430 1.00000 152 -3.7387 1.00000 153 -3.7339 1.00000 154 -3.7116 1.00000 155 -3.7004 1.00000 156 -3.6844 1.00000 157 -3.6809 1.00000 158 -3.6685 1.00000 159 -3.6556 1.00000 160 -3.6511 1.00000 161 -3.6234 1.00000 162 -3.6068 1.00000 163 -3.5986 1.00000 164 -3.5535 1.00000 165 -3.5396 1.00000 166 -3.5315 1.00000 167 -3.5012 1.00000 168 -3.4695 1.00000 169 -3.4654 1.00000 170 -3.4624 1.00000 171 -3.4590 1.00000 172 -3.4527 1.00000 173 -3.4483 1.00000 174 -3.4454 1.00000 175 -3.4411 1.00000 176 -3.4206 1.00000 177 -3.4123 1.00000 178 -3.4053 1.00000 179 -3.3930 1.00000 180 -3.3707 1.00000 181 -3.3688 1.00000 182 -3.3612 1.00000 183 -3.3178 1.00000 184 -3.3123 1.00000 185 -3.3032 1.00000 186 -3.2877 1.00000 187 -3.2806 1.00000 188 -3.2673 1.00000 189 -3.2278 1.00000 190 -3.2089 1.00000 191 -3.1862 1.00000 192 -3.1366 1.00000 193 -3.1362 1.00000 194 -3.1270 1.00000 195 -3.1221 1.00000 196 -3.0797 1.00000 197 -3.0246 1.00000 198 -3.0227 1.00000 199 -3.0172 1.00000 200 -3.0089 1.00000 201 -2.9922 1.00000 202 -2.9681 1.00000 203 -2.9423 1.00000 204 -2.9398 1.00000 205 -2.8906 1.00000 206 -2.8648 1.00000 207 -2.8371 1.00000 208 -2.8323 1.00000 209 -2.7895 1.00000 210 -2.7420 1.00000 211 -2.7242 1.00000 212 -2.7113 1.00000 213 -2.4738 1.00000 214 -2.4669 1.00000 215 -2.4593 1.00000 216 -2.3955 1.00000 217 -2.3860 1.00000 218 -2.3789 1.00000 219 -2.3775 1.00000 220 -2.3743 1.00000 221 -2.3715 1.00000 222 -2.3515 1.00000 223 -2.3399 1.00000 224 -2.3346 1.00000 225 -2.3308 1.00000 226 -2.2913 1.00000 227 -2.2817 1.00000 228 -2.2724 1.00000 229 -2.2583 1.00000 230 -2.2351 1.00000 231 -2.2275 1.00000 232 -2.2229 1.00000 233 -2.2176 1.00000 234 -2.2147 1.00000 235 -2.2088 1.00000 236 -2.1926 1.00000 237 -2.1803 1.00000 238 -2.1747 1.00000 239 -2.1087 1.00000 240 -2.1037 1.00000 241 -2.0977 1.00000 242 -2.0905 1.00000 243 -2.0799 1.00000 244 -2.0764 1.00000 245 -2.0673 1.00000 246 -2.0319 1.00000 247 -1.9815 1.00000 248 -1.9603 1.00000 249 -1.9546 1.00000 250 -1.9486 1.00000 251 -1.9449 1.00000 252 -1.9297 1.00000 253 -1.9245 1.00000 254 -1.9192 1.00000 255 -1.9081 1.00000 256 -1.8966 1.00000 257 -1.8719 1.00000 258 -1.8605 1.00000 259 -1.8562 1.00000 260 -1.8461 1.00000 261 -1.8075 1.00000 262 -1.6293 1.00000 263 -1.6062 1.00000 264 -1.5470 1.00000 265 -1.5161 1.00000 266 -1.5035 1.00000 267 -1.4904 1.00000 268 -1.4571 1.00000 269 -1.4526 1.00000 270 -1.4464 1.00000 271 -1.4417 1.00000 272 -1.4351 1.00000 273 -1.4204 1.00000 274 -1.3475 1.00000 275 -1.3355 1.00000 276 -1.3237 1.00000 277 -1.2456 1.00000 278 -1.2357 1.00000 279 -1.2343 1.00000 280 -1.2329 1.00000 281 -1.2298 1.00000 282 -1.2236 1.00000 283 -1.2163 1.00000 284 -1.1983 1.00000 285 -1.1738 1.00000 286 -1.1147 1.00000 287 -1.1016 1.00000 288 -1.0851 1.00000 289 -1.0792 1.00000 290 -1.0766 1.00000 291 -1.0727 1.00000 292 -1.0652 1.00000 293 -1.0635 1.00000 294 -1.0594 1.00000 295 -1.0556 1.00000 296 -1.0430 1.00000 297 -1.0343 1.00000 298 -1.0318 1.00000 299 -1.0254 1.00000 300 -1.0181 1.00000 301 -0.9702 1.00000 302 -0.9437 1.00000 303 -0.9141 1.00000 304 -0.8543 1.00000 305 -0.7827 1.00000 306 -0.7778 1.00000 307 -0.7733 1.00000 308 -0.7690 1.00000 309 -0.7589 1.00000 310 -0.7546 1.00000 311 -0.6665 1.00000 312 -0.6615 1.00000 313 -0.6583 1.00000 314 -0.5915 1.00000 315 -0.5849 1.00000 316 -0.5837 1.00000 317 -0.5802 1.00000 318 -0.5706 1.00000 319 -0.5632 1.00000 320 -0.5524 1.00000 321 -0.5496 1.00000 322 -0.5379 1.00000 323 -0.4972 1.00000 324 -0.4836 1.00000 325 -0.4809 1.00000 326 -0.4801 1.00000 327 -0.4748 1.00000 328 -0.4723 1.00000 329 -0.4425 1.00000 330 -0.4360 1.00000 331 -0.4336 1.00000 332 -0.4259 1.00001 333 -0.4252 1.00001 334 -0.4214 1.00001 335 -0.4147 1.00003 336 -0.4123 1.00004 337 -0.4075 1.00007 338 -0.4036 1.00010 339 -0.3988 1.00017 340 -0.3857 1.00065 341 -0.3779 1.00132 342 -0.3656 1.00365 343 -0.3139 1.03526 344 -0.1413 -0.00312 345 -0.1401 -0.00285 346 -0.1348 -0.00184 347 -0.1329 -0.00157 348 -0.1268 -0.00091 349 -0.1198 -0.00047 350 -0.0914 -0.00002 351 -0.0866 -0.00001 352 -0.0815 -0.00001 353 0.1939 -0.00000 354 0.1972 -0.00000 355 0.2062 -0.00000 356 0.2105 -0.00000 357 0.2137 -0.00000 358 0.2158 -0.00000 359 0.4251 -0.00000 360 0.4287 -0.00000 361 0.4365 -0.00000 362 0.4401 -0.00000 363 0.4427 -0.00000 364 0.4456 -0.00000 365 0.5446 -0.00000 366 0.5792 -0.00000 367 0.5930 -0.00000 368 0.9615 -0.00000 369 0.9940 -0.00000 370 1.0709 -0.00000 371 1.4414 0.00000 372 1.4698 0.00000 373 1.4818 0.00000 374 1.4860 0.00000 375 1.5029 0.00000 376 1.5628 0.00000 377 1.9228 0.00000 378 2.4901 0.00000 379 2.5443 0.00000 380 2.5816 0.00000 381 2.6454 0.00000 382 2.6953 0.00000 383 2.7443 0.00000 384 3.0464 0.00000 385 3.0494 0.00000 386 3.0580 0.00000 387 3.5172 0.00000 388 3.5274 0.00000 389 3.5333 0.00000 390 3.6816 0.00000 391 3.7609 0.00000 392 3.7739 0.00000 393 3.7805 0.00000 394 3.8074 0.00000 395 3.8511 0.00000 396 3.9839 0.00000 397 4.0002 0.00000 398 4.0233 0.00000 399 4.3932 0.00000 400 4.3986 0.00000 401 4.4197 0.00000 402 4.6459 0.00000 403 4.6903 0.00000 404 4.7016 0.00000 405 4.7756 0.00000 406 5.0240 0.00000 407 5.1882 0.00000 408 5.2985 0.00000 409 5.3393 0.00000 410 5.4237 0.00000 411 5.4632 0.00000 412 5.6230 0.00000 413 5.6898 0.00000 414 5.7334 0.00000 415 5.7505 0.00000 416 5.8214 0.00000 417 5.8340 0.00000 418 5.8561 0.00000 419 5.9167 0.00000 420 5.9395 0.00000 421 6.0020 0.00000 422 6.0226 0.00000 423 6.1009 0.00000 424 6.2294 0.00000 425 6.3007 0.00000 426 6.3281 0.00000 427 6.3758 0.00000 428 6.4117 0.00000 429 6.4166 0.00000 430 6.4315 0.00000 431 6.4694 0.00000 432 6.4942 0.00000 433 6.5585 0.00000 434 6.5912 0.00000 435 6.6117 0.00000 436 6.6323 0.00000 437 6.7211 0.00000 438 6.8182 0.00000 439 6.8654 0.00000 440 6.9105 0.00000 441 6.9579 0.00000 442 7.0021 0.00000 443 7.2371 0.00000 444 7.3119 0.00000 445 7.3722 0.00000 446 7.4205 0.00000 447 7.4680 0.00000 448 7.5514 0.00000 Fermi energy: -0.2544329315 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5808 1.00000 2 -21.6290 1.00000 3 -21.0843 1.00000 4 -20.2340 1.00000 5 -11.1980 1.00000 6 -10.4042 1.00000 7 -9.8588 1.00000 8 -8.9827 1.00000 9 -8.4975 1.00000 10 -8.0268 1.00000 11 -8.0238 1.00000 12 -8.0231 1.00000 13 -8.0182 1.00000 14 -8.0154 1.00000 15 -8.0124 1.00000 16 -7.4064 1.00000 17 -7.3371 1.00000 18 -7.1959 1.00000 19 -7.0920 1.00000 20 -7.0898 1.00000 21 -7.0819 1.00000 22 -6.9564 1.00000 23 -6.9505 1.00000 24 -6.9456 1.00000 25 -6.9445 1.00000 26 -6.9371 1.00000 27 -6.9307 1.00000 28 -6.9237 1.00000 29 -6.9224 1.00000 30 -6.9009 1.00000 31 -6.8213 1.00000 32 -6.5556 1.00000 33 -6.4871 1.00000 34 -6.4854 1.00000 35 -6.4838 1.00000 36 -6.2115 1.00000 37 -6.1899 1.00000 38 -6.1876 1.00000 39 -6.1816 1.00000 40 -6.1803 1.00000 41 -6.1784 1.00000 42 -6.1752 1.00000 43 -6.1740 1.00000 44 -6.1731 1.00000 45 -6.1716 1.00000 46 -6.1686 1.00000 47 -6.1667 1.00000 48 -6.1657 1.00000 49 -6.1650 1.00000 50 -6.1627 1.00000 51 -6.0836 1.00000 52 -6.0798 1.00000 53 -6.0738 1.00000 54 -6.0351 1.00000 55 -6.0204 1.00000 56 -6.0164 1.00000 57 -6.0144 1.00000 58 -6.0129 1.00000 59 -6.0110 1.00000 60 -5.9039 1.00000 61 -5.8608 1.00000 62 -5.8201 1.00000 63 -5.8197 1.00000 64 -5.8161 1.00000 65 -5.8140 1.00000 66 -5.8063 1.00000 67 -5.6992 1.00000 68 -5.6968 1.00000 69 -5.6946 1.00000 70 -5.6918 1.00000 71 -5.6885 1.00000 72 -5.6869 1.00000 73 -5.4394 1.00000 74 -5.3488 1.00000 75 -5.3468 1.00000 76 -5.3448 1.00000 77 -5.3427 1.00000 78 -5.3392 1.00000 79 -5.3213 1.00000 80 -5.2550 1.00000 81 -5.2488 1.00000 82 -5.2231 1.00000 83 -5.2000 1.00000 84 -5.1875 1.00000 85 -5.1816 1.00000 86 -5.1788 1.00000 87 -5.1754 1.00000 88 -5.1605 1.00000 89 -5.1465 1.00000 90 -5.1419 1.00000 91 -5.1413 1.00000 92 -5.1391 1.00000 93 -5.1372 1.00000 94 -5.1234 1.00000 95 -4.7536 1.00000 96 -4.7493 1.00000 97 -4.7359 1.00000 98 -4.7292 1.00000 99 -4.7276 1.00000 100 -4.7206 1.00000 101 -4.6884 1.00000 102 -4.6811 1.00000 103 -4.6779 1.00000 104 -4.6767 1.00000 105 -4.6734 1.00000 106 -4.6724 1.00000 107 -4.6705 1.00000 108 -4.6673 1.00000 109 -4.6661 1.00000 110 -4.6637 1.00000 111 -4.6563 1.00000 112 -4.6487 1.00000 113 -4.5508 1.00000 114 -4.5401 1.00000 115 -4.5375 1.00000 116 -4.5361 1.00000 117 -4.5350 1.00000 118 -4.5313 1.00000 119 -4.3485 1.00000 120 -4.2991 1.00000 121 -4.2561 1.00000 122 -4.2493 1.00000 123 -4.2469 1.00000 124 -4.2374 1.00000 125 -4.2341 1.00000 126 -4.2313 1.00000 127 -4.2285 1.00000 128 -4.1618 1.00000 129 -4.1594 1.00000 130 -4.1561 1.00000 131 -4.1279 1.00000 132 -4.1094 1.00000 133 -4.1002 1.00000 134 -4.0923 1.00000 135 -4.0873 1.00000 136 -4.0838 1.00000 137 -4.0791 1.00000 138 -4.0748 1.00000 139 -3.9668 1.00000 140 -3.9445 1.00000 141 -3.9424 1.00000 142 -3.9375 1.00000 143 -3.9323 1.00000 144 -3.9253 1.00000 145 -3.9234 1.00000 146 -3.9211 1.00000 147 -3.9129 1.00000 148 -3.8141 1.00000 149 -3.8108 1.00000 150 -3.7978 1.00000 151 -3.7135 1.00000 152 -3.7103 1.00000 153 -3.7083 1.00000 154 -3.7005 1.00000 155 -3.6963 1.00000 156 -3.6862 1.00000 157 -3.6221 1.00000 158 -3.6188 1.00000 159 -3.6128 1.00000 160 -3.4605 1.00000 161 -3.4575 1.00000 162 -3.4549 1.00000 163 -3.4531 1.00000 164 -3.4463 1.00000 165 -3.4424 1.00000 166 -3.3741 1.00000 167 -3.3529 1.00000 168 -3.3515 1.00000 169 -3.3446 1.00000 170 -3.3391 1.00000 171 -3.3372 1.00000 172 -3.3263 1.00000 173 -3.3110 1.00000 174 -3.3030 1.00000 175 -3.2866 1.00000 176 -3.2842 1.00000 177 -3.2698 1.00000 178 -3.2640 1.00000 179 -3.2590 1.00000 180 -3.2556 1.00000 181 -3.2554 1.00000 182 -3.2538 1.00000 183 -3.2529 1.00000 184 -3.2488 1.00000 185 -3.2468 1.00000 186 -3.2431 1.00000 187 -3.2423 1.00000 188 -3.2377 1.00000 189 -3.2360 1.00000 190 -3.2346 1.00000 191 -3.2299 1.00000 192 -3.2259 1.00000 193 -3.2120 1.00000 194 -3.1629 1.00000 195 -3.1297 1.00000 196 -3.1166 1.00000 197 -3.1134 1.00000 198 -3.1086 1.00000 199 -3.1027 1.00000 200 -3.0735 1.00000 201 -3.0670 1.00000 202 -3.0583 1.00000 203 -3.0469 1.00000 204 -3.0426 1.00000 205 -3.0335 1.00000 206 -3.0046 1.00000 207 -2.9820 1.00000 208 -2.9642 1.00000 209 -2.9581 1.00000 210 -2.9550 1.00000 211 -2.9398 1.00000 212 -2.9304 1.00000 213 -2.9252 1.00000 214 -2.9182 1.00000 215 -2.9107 1.00000 216 -2.7662 1.00000 217 -2.6620 1.00000 218 -2.5596 1.00000 219 -2.5531 1.00000 220 -2.5508 1.00000 221 -2.5453 1.00000 222 -2.5405 1.00000 223 -2.5390 1.00000 224 -2.4893 1.00000 225 -2.4855 1.00000 226 -2.4828 1.00000 227 -2.4806 1.00000 228 -2.4780 1.00000 229 -2.4682 1.00000 230 -2.4290 1.00000 231 -2.4259 1.00000 232 -2.4203 1.00000 233 -2.3760 1.00000 234 -2.3567 1.00000 235 -2.3460 1.00000 236 -2.2918 1.00000 237 -2.2862 1.00000 238 -2.2788 1.00000 239 -2.2783 1.00000 240 -2.2715 1.00000 241 -2.2689 1.00000 242 -2.2644 1.00000 243 -2.1960 1.00000 244 -2.1867 1.00000 245 -2.1851 1.00000 246 -2.1788 1.00000 247 -2.1072 1.00000 248 -2.0507 1.00000 249 -1.9149 1.00000 250 -1.9014 1.00000 251 -1.8904 1.00000 252 -1.8846 1.00000 253 -1.8806 1.00000 254 -1.8764 1.00000 255 -1.8435 1.00000 256 -1.8276 1.00000 257 -1.8101 1.00000 258 -1.8074 1.00000 259 -1.8007 1.00000 260 -1.8000 1.00000 261 -1.7966 1.00000 262 -1.7906 1.00000 263 -1.7723 1.00000 264 -1.7710 1.00000 265 -1.7670 1.00000 266 -1.7651 1.00000 267 -1.7585 1.00000 268 -1.7467 1.00000 269 -1.6076 1.00000 270 -1.5987 1.00000 271 -1.5892 1.00000 272 -1.5839 1.00000 273 -1.5794 1.00000 274 -1.5768 1.00000 275 -1.5523 1.00000 276 -1.5266 1.00000 277 -1.5236 1.00000 278 -1.5225 1.00000 279 -1.5023 1.00000 280 -1.4804 1.00000 281 -1.4767 1.00000 282 -1.4733 1.00000 283 -1.4678 1.00000 284 -1.4625 1.00000 285 -1.4475 1.00000 286 -1.4384 1.00000 287 -1.4031 1.00000 288 -1.3254 1.00000 289 -1.3219 1.00000 290 -1.3135 1.00000 291 -1.3115 1.00000 292 -1.3078 1.00000 293 -1.3021 1.00000 294 -1.2890 1.00000 295 -1.2013 1.00000 296 -1.1987 1.00000 297 -1.1953 1.00000 298 -1.0230 1.00000 299 -1.0150 1.00000 300 -0.9835 1.00000 301 -0.7950 1.00000 302 -0.7926 1.00000 303 -0.7895 1.00000 304 -0.7887 1.00000 305 -0.7851 1.00000 306 -0.7834 1.00000 307 -0.7257 1.00000 308 -0.7225 1.00000 309 -0.6433 1.00000 310 -0.6020 1.00000 311 -0.5892 1.00000 312 -0.5880 1.00000 313 -0.5837 1.00000 314 -0.5633 1.00000 315 -0.5414 1.00000 316 -0.4767 1.00000 317 -0.4579 1.00000 318 -0.4371 1.00000 319 -0.3861 1.00062 320 -0.3851 1.00069 321 -0.3827 1.00086 322 -0.2793 0.86817 323 -0.2684 0.72582 324 -0.2258 0.09297 325 -0.2210 0.05142 326 -0.2166 0.02214 327 -0.2159 0.01772 328 -0.2143 0.00921 329 -0.2116 -0.00300 330 -0.2098 -0.01025 331 -0.2079 -0.01650 332 -0.2050 -0.02398 333 -0.1986 -0.03336 334 -0.1971 -0.03440 335 -0.1929 -0.03545 336 -0.1567 -0.00922 337 -0.1562 -0.00896 338 -0.1530 -0.00728 339 -0.0200 -0.00000 340 0.0079 -0.00000 341 0.0160 -0.00000 342 0.0231 -0.00000 343 0.0239 -0.00000 344 0.0255 -0.00000 345 0.0263 -0.00000 346 0.0421 -0.00000 347 0.0431 -0.00000 348 0.0469 -0.00000 349 0.0499 -0.00000 350 0.0515 -0.00000 351 0.0543 -0.00000 352 0.0679 -0.00000 353 0.1338 -0.00000 354 0.3302 -0.00000 355 0.3308 -0.00000 356 0.3318 -0.00000 357 0.3574 -0.00000 358 0.3576 -0.00000 359 0.3591 -0.00000 360 0.4281 -0.00000 361 0.6893 -0.00000 362 0.6984 -0.00000 363 0.7241 -0.00000 364 1.7659 0.00000 365 1.8101 0.00000 366 1.8112 0.00000 367 1.8127 0.00000 368 1.8146 0.00000 369 1.8158 0.00000 370 1.8325 0.00000 371 2.0518 0.00000 372 2.1157 0.00000 373 2.1186 0.00000 374 2.1317 0.00000 375 2.1378 0.00000 376 2.1506 0.00000 377 2.1672 0.00000 378 2.2026 0.00000 379 2.2760 0.00000 380 2.3378 0.00000 381 2.3491 0.00000 382 2.3515 0.00000 383 2.3545 0.00000 384 2.3971 0.00000 385 2.4130 0.00000 386 2.4778 0.00000 387 2.4888 0.00000 388 2.4976 0.00000 389 2.8219 0.00000 390 2.8325 0.00000 391 2.8436 0.00000 392 3.4101 0.00000 393 3.4516 0.00000 394 3.4660 0.00000 395 3.4775 0.00000 396 3.5046 0.00000 397 3.5437 0.00000 398 4.2569 0.00000 399 4.3238 0.00000 400 4.4264 0.00000 401 4.4490 0.00000 402 4.4773 0.00000 403 4.5465 0.00000 404 4.8228 0.00000 405 5.1679 0.00000 406 5.2118 0.00000 407 5.2670 0.00000 408 5.2934 0.00000 409 5.3154 0.00000 410 5.3510 0.00000 411 5.3660 0.00000 412 5.3896 0.00000 413 5.4371 0.00000 414 5.6560 0.00000 415 5.6749 0.00000 416 5.7816 0.00000 417 5.7897 0.00000 418 5.8411 0.00000 419 5.8990 0.00000 420 5.9108 0.00000 421 5.9597 0.00000 422 6.1523 0.00000 423 6.2515 0.00000 424 6.3091 0.00000 425 6.3519 0.00000 426 6.3744 0.00000 427 6.4001 0.00000 428 6.4354 0.00000 429 6.5260 0.00000 430 6.5546 0.00000 431 6.7637 0.00000 432 6.7985 0.00000 433 6.8619 0.00000 434 6.9060 0.00000 435 6.9358 0.00000 436 6.9665 0.00000 437 7.0891 0.00000 438 7.1326 0.00000 439 7.1967 0.00000 440 7.3020 0.00000 441 7.3523 0.00000 442 7.3859 0.00000 443 7.4032 0.00000 444 7.4351 0.00000 445 7.4607 0.00000 446 7.5182 0.00000 447 7.5335 0.00000 448 8.6319 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5807 1.00000 2 -21.6289 1.00000 3 -21.0842 1.00000 4 -20.2339 1.00000 5 -11.1979 1.00000 6 -10.4037 1.00000 7 -9.6156 1.00000 8 -8.9853 1.00000 9 -8.9338 1.00000 10 -8.3268 1.00000 11 -8.3250 1.00000 12 -8.2578 1.00000 13 -7.6231 1.00000 14 -7.4391 1.00000 15 -7.4355 1.00000 16 -7.3087 1.00000 17 -7.2466 1.00000 18 -7.1273 1.00000 19 -7.1052 1.00000 20 -7.0995 1.00000 21 -7.0902 1.00000 22 -7.0421 1.00000 23 -6.9249 1.00000 24 -6.9175 1.00000 25 -6.8688 1.00000 26 -6.8371 1.00000 27 -6.7619 1.00000 28 -6.7598 1.00000 29 -6.7237 1.00000 30 -6.6963 1.00000 31 -6.6929 1.00000 32 -6.5917 1.00000 33 -6.5879 1.00000 34 -6.5675 1.00000 35 -6.5435 1.00000 36 -6.4807 1.00000 37 -6.4781 1.00000 38 -6.4653 1.00000 39 -6.3721 1.00000 40 -6.3631 1.00000 41 -6.3603 1.00000 42 -6.3357 1.00000 43 -6.3315 1.00000 44 -6.2297 1.00000 45 -6.2217 1.00000 46 -6.2107 1.00000 47 -6.1721 1.00000 48 -6.1197 1.00000 49 -6.1138 1.00000 50 -6.0519 1.00000 51 -6.0502 1.00000 52 -6.0327 1.00000 53 -6.0196 1.00000 54 -6.0098 1.00000 55 -5.9944 1.00000 56 -5.9875 1.00000 57 -5.9715 1.00000 58 -5.9611 1.00000 59 -5.9581 1.00000 60 -5.9527 1.00000 61 -5.9478 1.00000 62 -5.9444 1.00000 63 -5.9405 1.00000 64 -5.9024 1.00000 65 -5.8592 1.00000 66 -5.8470 1.00000 67 -5.7893 1.00000 68 -5.7834 1.00000 69 -5.7311 1.00000 70 -5.6990 1.00000 71 -5.6882 1.00000 72 -5.6152 1.00000 73 -5.6115 1.00000 74 -5.5982 1.00000 75 -5.5945 1.00000 76 -5.5318 1.00000 77 -5.5309 1.00000 78 -5.4424 1.00000 79 -5.4082 1.00000 80 -5.3758 1.00000 81 -5.2952 1.00000 82 -5.2794 1.00000 83 -5.2318 1.00000 84 -5.2297 1.00000 85 -5.1854 1.00000 86 -5.1715 1.00000 87 -5.1522 1.00000 88 -5.0800 1.00000 89 -5.0716 1.00000 90 -5.0583 1.00000 91 -5.0539 1.00000 92 -5.0133 1.00000 93 -5.0108 1.00000 94 -4.9902 1.00000 95 -4.9756 1.00000 96 -4.9453 1.00000 97 -4.8894 1.00000 98 -4.8864 1.00000 99 -4.8314 1.00000 100 -4.8242 1.00000 101 -4.7843 1.00000 102 -4.7802 1.00000 103 -4.7625 1.00000 104 -4.7500 1.00000 105 -4.7437 1.00000 106 -4.7104 1.00000 107 -4.7060 1.00000 108 -4.6327 1.00000 109 -4.6284 1.00000 110 -4.6051 1.00000 111 -4.5877 1.00000 112 -4.5627 1.00000 113 -4.5602 1.00000 114 -4.5134 1.00000 115 -4.5086 1.00000 116 -4.4793 1.00000 117 -4.3961 1.00000 118 -4.3733 1.00000 119 -4.3687 1.00000 120 -4.3329 1.00000 121 -4.3264 1.00000 122 -4.2802 1.00000 123 -4.2638 1.00000 124 -4.2279 1.00000 125 -4.1817 1.00000 126 -4.1696 1.00000 127 -4.1640 1.00000 128 -4.1563 1.00000 129 -4.1416 1.00000 130 -4.1115 1.00000 131 -4.0752 1.00000 132 -4.0641 1.00000 133 -4.0583 1.00000 134 -4.0493 1.00000 135 -4.0404 1.00000 136 -4.0088 1.00000 137 -3.9943 1.00000 138 -3.9841 1.00000 139 -3.9705 1.00000 140 -3.9544 1.00000 141 -3.9416 1.00000 142 -3.9323 1.00000 143 -3.9074 1.00000 144 -3.8879 1.00000 145 -3.8568 1.00000 146 -3.8000 1.00000 147 -3.7738 1.00000 148 -3.7648 1.00000 149 -3.7517 1.00000 150 -3.7474 1.00000 151 -3.7411 1.00000 152 -3.7277 1.00000 153 -3.7168 1.00000 154 -3.6778 1.00000 155 -3.6720 1.00000 156 -3.6547 1.00000 157 -3.6315 1.00000 158 -3.6255 1.00000 159 -3.6017 1.00000 160 -3.5937 1.00000 161 -3.5597 1.00000 162 -3.5483 1.00000 163 -3.5447 1.00000 164 -3.5377 1.00000 165 -3.5319 1.00000 166 -3.5205 1.00000 167 -3.4985 1.00000 168 -3.4853 1.00000 169 -3.4813 1.00000 170 -3.4353 1.00000 171 -3.4241 1.00000 172 -3.4194 1.00000 173 -3.4061 1.00000 174 -3.3926 1.00000 175 -3.3855 1.00000 176 -3.3783 1.00000 177 -3.3596 1.00000 178 -3.3524 1.00000 179 -3.3465 1.00000 180 -3.3296 1.00000 181 -3.3050 1.00000 182 -3.2728 1.00000 183 -3.2618 1.00000 184 -3.2480 1.00000 185 -3.2414 1.00000 186 -3.2285 1.00000 187 -3.2217 1.00000 188 -3.2088 1.00000 189 -3.1978 1.00000 190 -3.1889 1.00000 191 -3.1838 1.00000 192 -3.1811 1.00000 193 -3.1647 1.00000 194 -3.1594 1.00000 195 -3.1530 1.00000 196 -3.1479 1.00000 197 -3.0966 1.00000 198 -3.0814 1.00000 199 -3.0522 1.00000 200 -3.0024 1.00000 201 -2.9823 1.00000 202 -2.9428 1.00000 203 -2.9063 1.00000 204 -2.8908 1.00000 205 -2.8860 1.00000 206 -2.8790 1.00000 207 -2.8626 1.00000 208 -2.8425 1.00000 209 -2.7804 1.00000 210 -2.7697 1.00000 211 -2.7666 1.00000 212 -2.7600 1.00000 213 -2.7437 1.00000 214 -2.7323 1.00000 215 -2.6086 1.00000 216 -2.6000 1.00000 217 -2.5939 1.00000 218 -2.5887 1.00000 219 -2.5730 1.00000 220 -2.5398 1.00000 221 -2.4444 1.00000 222 -2.4354 1.00000 223 -2.4296 1.00000 224 -2.4256 1.00000 225 -2.4202 1.00000 226 -2.4172 1.00000 227 -2.4135 1.00000 228 -2.4091 1.00000 229 -2.3924 1.00000 230 -2.3889 1.00000 231 -2.3715 1.00000 232 -2.3554 1.00000 233 -2.3396 1.00000 234 -2.3278 1.00000 235 -2.3163 1.00000 236 -2.3065 1.00000 237 -2.2532 1.00000 238 -2.2228 1.00000 239 -2.2190 1.00000 240 -2.2035 1.00000 241 -2.2007 1.00000 242 -2.1643 1.00000 243 -2.1535 1.00000 244 -2.1116 1.00000 245 -2.0700 1.00000 246 -2.0409 1.00000 247 -2.0169 1.00000 248 -1.9893 1.00000 249 -1.9735 1.00000 250 -1.9656 1.00000 251 -1.9467 1.00000 252 -1.9325 1.00000 253 -1.8595 1.00000 254 -1.8400 1.00000 255 -1.8340 1.00000 256 -1.7983 1.00000 257 -1.7630 1.00000 258 -1.7572 1.00000 259 -1.6644 1.00000 260 -1.6518 1.00000 261 -1.6464 1.00000 262 -1.6298 1.00000 263 -1.6173 1.00000 264 -1.6088 1.00000 265 -1.6004 1.00000 266 -1.5633 1.00000 267 -1.5490 1.00000 268 -1.4842 1.00000 269 -1.4604 1.00000 270 -1.4462 1.00000 271 -1.4406 1.00000 272 -1.4339 1.00000 273 -1.4254 1.00000 274 -1.3932 1.00000 275 -1.3718 1.00000 276 -1.3669 1.00000 277 -1.3595 1.00000 278 -1.3539 1.00000 279 -1.3485 1.00000 280 -1.3375 1.00000 281 -1.3193 1.00000 282 -1.3114 1.00000 283 -1.2914 1.00000 284 -1.2669 1.00000 285 -1.2593 1.00000 286 -1.2289 1.00000 287 -1.2264 1.00000 288 -1.1991 1.00000 289 -1.1861 1.00000 290 -1.1570 1.00000 291 -1.1466 1.00000 292 -1.1045 1.00000 293 -1.0902 1.00000 294 -1.0895 1.00000 295 -1.0846 1.00000 296 -1.0764 1.00000 297 -1.0391 1.00000 298 -0.9286 1.00000 299 -0.9241 1.00000 300 -0.8818 1.00000 301 -0.8742 1.00000 302 -0.8614 1.00000 303 -0.8598 1.00000 304 -0.8252 1.00000 305 -0.8137 1.00000 306 -0.7962 1.00000 307 -0.7577 1.00000 308 -0.7479 1.00000 309 -0.7299 1.00000 310 -0.7017 1.00000 311 -0.6848 1.00000 312 -0.6786 1.00000 313 -0.6681 1.00000 314 -0.6315 1.00000 315 -0.6202 1.00000 316 -0.6160 1.00000 317 -0.5777 1.00000 318 -0.5659 1.00000 319 -0.5588 1.00000 320 -0.5440 1.00000 321 -0.5046 1.00000 322 -0.4949 1.00000 323 -0.4653 1.00000 324 -0.4614 1.00000 325 -0.4443 1.00000 326 -0.4380 1.00000 327 -0.4329 1.00000 328 -0.4233 1.00001 329 -0.4178 1.00002 330 -0.3891 1.00047 331 -0.3820 1.00092 332 -0.3744 1.00180 333 -0.3708 1.00242 334 -0.3698 1.00261 335 -0.3572 1.00667 336 -0.3422 1.01617 337 -0.2651 0.67595 338 -0.2463 0.36473 339 -0.2425 0.30409 340 -0.2383 0.24156 341 -0.1885 -0.03426 342 -0.1821 -0.02999 343 -0.1774 -0.02583 344 -0.1733 -0.02204 345 -0.1685 -0.01775 346 -0.1672 -0.01667 347 -0.1398 -0.00278 348 -0.1376 -0.00233 349 -0.0197 -0.00000 350 0.0217 -0.00000 351 0.0245 -0.00000 352 0.0499 -0.00000 353 0.0531 -0.00000 354 0.0792 -0.00000 355 0.0835 -0.00000 356 0.0946 -0.00000 357 0.2963 -0.00000 358 0.4007 -0.00000 359 0.4196 -0.00000 360 0.4237 -0.00000 361 0.5205 -0.00000 362 0.5630 -0.00000 363 0.6000 -0.00000 364 0.6138 -0.00000 365 0.6698 -0.00000 366 1.2370 0.00000 367 1.3573 0.00000 368 1.3650 0.00000 369 1.4487 0.00000 370 1.5220 0.00000 371 1.6258 0.00000 372 1.6487 0.00000 373 1.7261 0.00000 374 1.7309 0.00000 375 1.8310 0.00000 376 1.8654 0.00000 377 1.9399 0.00000 378 2.0688 0.00000 379 2.0753 0.00000 380 2.2467 0.00000 381 2.2583 0.00000 382 2.6938 0.00000 383 2.7285 0.00000 384 2.7510 0.00000 385 2.7948 0.00000 386 2.9585 0.00000 387 3.0358 0.00000 388 3.2745 0.00000 389 3.2784 0.00000 390 3.3139 0.00000 391 3.3344 0.00000 392 3.7122 0.00000 393 3.7842 0.00000 394 3.9103 0.00000 395 3.9396 0.00000 396 3.9999 0.00000 397 4.0578 0.00000 398 4.0803 0.00000 399 4.1982 0.00000 400 4.2258 0.00000 401 4.7570 0.00000 402 5.0014 0.00000 403 5.0092 0.00000 404 5.0779 0.00000 405 5.1779 0.00000 406 5.2336 0.00000 407 5.3165 0.00000 408 5.3631 0.00000 409 5.3920 0.00000 410 5.4021 0.00000 411 5.4546 0.00000 412 5.4997 0.00000 413 5.6283 0.00000 414 5.6939 0.00000 415 5.7247 0.00000 416 5.7886 0.00000 417 5.8692 0.00000 418 5.8940 0.00000 419 5.9306 0.00000 420 5.9416 0.00000 421 5.9434 0.00000 422 5.9618 0.00000 423 6.0012 0.00000 424 6.0200 0.00000 425 6.0327 0.00000 426 6.0841 0.00000 427 6.1881 0.00000 428 6.2860 0.00000 429 6.3830 0.00000 430 6.4778 0.00000 431 6.5395 0.00000 432 6.5955 0.00000 433 6.6304 0.00000 434 6.6537 0.00000 435 6.6983 0.00000 436 6.7231 0.00000 437 6.7461 0.00000 438 6.8037 0.00000 439 6.8211 0.00000 440 6.8630 0.00000 441 6.9199 0.00000 442 6.9310 0.00000 443 7.0181 0.00000 444 7.0537 0.00000 445 7.1040 0.00000 446 7.1624 0.00000 447 7.2826 0.00000 448 7.6961 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5807 1.00000 2 -21.6289 1.00000 3 -21.0842 1.00000 4 -20.2339 1.00000 5 -11.1979 1.00000 6 -10.4038 1.00000 7 -9.6156 1.00000 8 -8.9829 1.00000 9 -8.9363 1.00000 10 -8.3260 1.00000 11 -8.3253 1.00000 12 -8.2580 1.00000 13 -7.6240 1.00000 14 -7.4394 1.00000 15 -7.4354 1.00000 16 -7.3075 1.00000 17 -7.2461 1.00000 18 -7.1212 1.00000 19 -7.1043 1.00000 20 -7.1017 1.00000 21 -7.0939 1.00000 22 -7.0472 1.00000 23 -6.9199 1.00000 24 -6.9163 1.00000 25 -6.8702 1.00000 26 -6.8393 1.00000 27 -6.7611 1.00000 28 -6.7595 1.00000 29 -6.7199 1.00000 30 -6.6961 1.00000 31 -6.6943 1.00000 32 -6.5941 1.00000 33 -6.5884 1.00000 34 -6.5685 1.00000 35 -6.5422 1.00000 36 -6.4802 1.00000 37 -6.4787 1.00000 38 -6.4641 1.00000 39 -6.3747 1.00000 40 -6.3608 1.00000 41 -6.3597 1.00000 42 -6.3351 1.00000 43 -6.3323 1.00000 44 -6.2279 1.00000 45 -6.2222 1.00000 46 -6.2085 1.00000 47 -6.1708 1.00000 48 -6.1271 1.00000 49 -6.1122 1.00000 50 -6.0602 1.00000 51 -6.0507 1.00000 52 -6.0307 1.00000 53 -6.0204 1.00000 54 -6.0065 1.00000 55 -5.9941 1.00000 56 -5.9892 1.00000 57 -5.9757 1.00000 58 -5.9605 1.00000 59 -5.9582 1.00000 60 -5.9552 1.00000 61 -5.9437 1.00000 62 -5.9421 1.00000 63 -5.9393 1.00000 64 -5.8842 1.00000 65 -5.8605 1.00000 66 -5.8577 1.00000 67 -5.7907 1.00000 68 -5.7856 1.00000 69 -5.7259 1.00000 70 -5.7057 1.00000 71 -5.6875 1.00000 72 -5.6222 1.00000 73 -5.6089 1.00000 74 -5.5986 1.00000 75 -5.5969 1.00000 76 -5.5330 1.00000 77 -5.5309 1.00000 78 -5.4504 1.00000 79 -5.4077 1.00000 80 -5.3711 1.00000 81 -5.2917 1.00000 82 -5.2763 1.00000 83 -5.2335 1.00000 84 -5.2282 1.00000 85 -5.1840 1.00000 86 -5.1784 1.00000 87 -5.1469 1.00000 88 -5.0803 1.00000 89 -5.0729 1.00000 90 -5.0565 1.00000 91 -5.0508 1.00000 92 -5.0131 1.00000 93 -5.0100 1.00000 94 -4.9870 1.00000 95 -4.9805 1.00000 96 -4.9418 1.00000 97 -4.8903 1.00000 98 -4.8859 1.00000 99 -4.8319 1.00000 100 -4.8261 1.00000 101 -4.7826 1.00000 102 -4.7805 1.00000 103 -4.7585 1.00000 104 -4.7489 1.00000 105 -4.7477 1.00000 106 -4.7078 1.00000 107 -4.7049 1.00000 108 -4.6319 1.00000 109 -4.6274 1.00000 110 -4.5992 1.00000 111 -4.5938 1.00000 112 -4.5680 1.00000 113 -4.5598 1.00000 114 -4.5123 1.00000 115 -4.5096 1.00000 116 -4.4800 1.00000 117 -4.3875 1.00000 118 -4.3738 1.00000 119 -4.3716 1.00000 120 -4.3353 1.00000 121 -4.3279 1.00000 122 -4.2814 1.00000 123 -4.2647 1.00000 124 -4.2326 1.00000 125 -4.1819 1.00000 126 -4.1725 1.00000 127 -4.1667 1.00000 128 -4.1439 1.00000 129 -4.1360 1.00000 130 -4.1143 1.00000 131 -4.0778 1.00000 132 -4.0606 1.00000 133 -4.0583 1.00000 134 -4.0512 1.00000 135 -4.0449 1.00000 136 -4.0178 1.00000 137 -3.9929 1.00000 138 -3.9825 1.00000 139 -3.9700 1.00000 140 -3.9494 1.00000 141 -3.9391 1.00000 142 -3.9289 1.00000 143 -3.8992 1.00000 144 -3.8783 1.00000 145 -3.8579 1.00000 146 -3.8052 1.00000 147 -3.7719 1.00000 148 -3.7626 1.00000 149 -3.7590 1.00000 150 -3.7496 1.00000 151 -3.7424 1.00000 152 -3.7322 1.00000 153 -3.7122 1.00000 154 -3.6726 1.00000 155 -3.6689 1.00000 156 -3.6531 1.00000 157 -3.6291 1.00000 158 -3.6220 1.00000 159 -3.6050 1.00000 160 -3.5938 1.00000 161 -3.5607 1.00000 162 -3.5476 1.00000 163 -3.5431 1.00000 164 -3.5397 1.00000 165 -3.5282 1.00000 166 -3.5159 1.00000 167 -3.5004 1.00000 168 -3.4870 1.00000 169 -3.4823 1.00000 170 -3.4295 1.00000 171 -3.4268 1.00000 172 -3.4201 1.00000 173 -3.3987 1.00000 174 -3.3940 1.00000 175 -3.3845 1.00000 176 -3.3751 1.00000 177 -3.3617 1.00000 178 -3.3496 1.00000 179 -3.3444 1.00000 180 -3.3305 1.00000 181 -3.2935 1.00000 182 -3.2763 1.00000 183 -3.2615 1.00000 184 -3.2537 1.00000 185 -3.2426 1.00000 186 -3.2288 1.00000 187 -3.2153 1.00000 188 -3.2062 1.00000 189 -3.1994 1.00000 190 -3.1894 1.00000 191 -3.1858 1.00000 192 -3.1823 1.00000 193 -3.1721 1.00000 194 -3.1567 1.00000 195 -3.1489 1.00000 196 -3.1398 1.00000 197 -3.1044 1.00000 198 -3.0909 1.00000 199 -3.0812 1.00000 200 -2.9894 1.00000 201 -2.9800 1.00000 202 -2.9649 1.00000 203 -2.9025 1.00000 204 -2.8981 1.00000 205 -2.8862 1.00000 206 -2.8760 1.00000 207 -2.8673 1.00000 208 -2.8408 1.00000 209 -2.8079 1.00000 210 -2.7709 1.00000 211 -2.7662 1.00000 212 -2.7581 1.00000 213 -2.7468 1.00000 214 -2.6983 1.00000 215 -2.6138 1.00000 216 -2.5995 1.00000 217 -2.5939 1.00000 218 -2.5881 1.00000 219 -2.5839 1.00000 220 -2.5421 1.00000 221 -2.4426 1.00000 222 -2.4343 1.00000 223 -2.4310 1.00000 224 -2.4253 1.00000 225 -2.4225 1.00000 226 -2.4174 1.00000 227 -2.4127 1.00000 228 -2.4111 1.00000 229 -2.3985 1.00000 230 -2.3893 1.00000 231 -2.3687 1.00000 232 -2.3541 1.00000 233 -2.3463 1.00000 234 -2.3221 1.00000 235 -2.3130 1.00000 236 -2.2963 1.00000 237 -2.2622 1.00000 238 -2.2211 1.00000 239 -2.2161 1.00000 240 -2.2098 1.00000 241 -2.2035 1.00000 242 -2.1631 1.00000 243 -2.1488 1.00000 244 -2.0957 1.00000 245 -2.0549 1.00000 246 -2.0376 1.00000 247 -2.0112 1.00000 248 -1.9976 1.00000 249 -1.9797 1.00000 250 -1.9603 1.00000 251 -1.9462 1.00000 252 -1.9366 1.00000 253 -1.8600 1.00000 254 -1.8474 1.00000 255 -1.8302 1.00000 256 -1.8201 1.00000 257 -1.7614 1.00000 258 -1.7557 1.00000 259 -1.6685 1.00000 260 -1.6540 1.00000 261 -1.6475 1.00000 262 -1.6288 1.00000 263 -1.6164 1.00000 264 -1.6084 1.00000 265 -1.5959 1.00000 266 -1.5636 1.00000 267 -1.5429 1.00000 268 -1.4749 1.00000 269 -1.4657 1.00000 270 -1.4454 1.00000 271 -1.4381 1.00000 272 -1.4294 1.00000 273 -1.4225 1.00000 274 -1.3903 1.00000 275 -1.3862 1.00000 276 -1.3646 1.00000 277 -1.3573 1.00000 278 -1.3556 1.00000 279 -1.3491 1.00000 280 -1.3392 1.00000 281 -1.3175 1.00000 282 -1.3132 1.00000 283 -1.2896 1.00000 284 -1.2832 1.00000 285 -1.2545 1.00000 286 -1.2343 1.00000 287 -1.2259 1.00000 288 -1.1971 1.00000 289 -1.1916 1.00000 290 -1.1557 1.00000 291 -1.1467 1.00000 292 -1.1059 1.00000 293 -1.0900 1.00000 294 -1.0894 1.00000 295 -1.0799 1.00000 296 -1.0731 1.00000 297 -1.0516 1.00000 298 -0.9296 1.00000 299 -0.9216 1.00000 300 -0.8850 1.00000 301 -0.8745 1.00000 302 -0.8648 1.00000 303 -0.8524 1.00000 304 -0.8171 1.00000 305 -0.8134 1.00000 306 -0.7951 1.00000 307 -0.7569 1.00000 308 -0.7478 1.00000 309 -0.7326 1.00000 310 -0.6908 1.00000 311 -0.6862 1.00000 312 -0.6769 1.00000 313 -0.6655 1.00000 314 -0.6317 1.00000 315 -0.6191 1.00000 316 -0.6142 1.00000 317 -0.5796 1.00000 318 -0.5625 1.00000 319 -0.5608 1.00000 320 -0.5437 1.00000 321 -0.5043 1.00000 322 -0.4942 1.00000 323 -0.4695 1.00000 324 -0.4647 1.00000 325 -0.4405 1.00000 326 -0.4383 1.00000 327 -0.4321 1.00000 328 -0.4235 1.00001 329 -0.4149 1.00003 330 -0.3905 1.00041 331 -0.3827 1.00086 332 -0.3765 1.00150 333 -0.3724 1.00212 334 -0.3612 1.00505 335 -0.3554 1.00750 336 -0.3410 1.01722 337 -0.2655 0.68252 338 -0.2470 0.37618 339 -0.2427 0.30765 340 -0.2379 0.23592 341 -0.1895 -0.03471 342 -0.1827 -0.03041 343 -0.1787 -0.02699 344 -0.1735 -0.02225 345 -0.1719 -0.02077 346 -0.1653 -0.01510 347 -0.1397 -0.00276 348 -0.1372 -0.00226 349 -0.0083 -0.00000 350 0.0096 -0.00000 351 0.0226 -0.00000 352 0.0528 -0.00000 353 0.0540 -0.00000 354 0.0809 -0.00000 355 0.0856 -0.00000 356 0.0950 -0.00000 357 0.2914 -0.00000 358 0.4021 -0.00000 359 0.4206 -0.00000 360 0.4231 -0.00000 361 0.5335 -0.00000 362 0.5533 -0.00000 363 0.6040 -0.00000 364 0.6171 -0.00000 365 0.6731 -0.00000 366 1.2388 0.00000 367 1.3586 0.00000 368 1.3621 0.00000 369 1.4566 0.00000 370 1.5255 0.00000 371 1.6238 0.00000 372 1.6565 0.00000 373 1.7277 0.00000 374 1.7292 0.00000 375 1.7945 0.00000 376 1.8732 0.00000 377 1.9632 0.00000 378 2.0567 0.00000 379 2.0744 0.00000 380 2.2402 0.00000 381 2.2536 0.00000 382 2.7000 0.00000 383 2.7314 0.00000 384 2.7493 0.00000 385 2.7919 0.00000 386 2.9502 0.00000 387 3.0312 0.00000 388 3.2758 0.00000 389 3.2768 0.00000 390 3.3015 0.00000 391 3.3385 0.00000 392 3.7369 0.00000 393 3.7503 0.00000 394 3.9177 0.00000 395 3.9405 0.00000 396 4.0052 0.00000 397 4.0531 0.00000 398 4.0731 0.00000 399 4.2114 0.00000 400 4.2215 0.00000 401 4.7947 0.00000 402 4.9995 0.00000 403 5.0113 0.00000 404 5.0767 0.00000 405 5.1535 0.00000 406 5.2204 0.00000 407 5.3034 0.00000 408 5.3525 0.00000 409 5.3852 0.00000 410 5.4186 0.00000 411 5.4558 0.00000 412 5.4984 0.00000 413 5.6641 0.00000 414 5.6865 0.00000 415 5.7235 0.00000 416 5.7607 0.00000 417 5.8801 0.00000 418 5.9047 0.00000 419 5.9171 0.00000 420 5.9429 0.00000 421 5.9453 0.00000 422 5.9527 0.00000 423 5.9815 0.00000 424 6.0196 0.00000 425 6.0539 0.00000 426 6.0799 0.00000 427 6.2106 0.00000 428 6.2583 0.00000 429 6.4343 0.00000 430 6.4871 0.00000 431 6.5378 0.00000 432 6.5611 0.00000 433 6.6164 0.00000 434 6.6752 0.00000 435 6.7023 0.00000 436 6.7346 0.00000 437 6.7478 0.00000 438 6.7776 0.00000 439 6.8147 0.00000 440 6.8542 0.00000 441 6.9177 0.00000 442 6.9473 0.00000 443 7.0446 0.00000 444 7.0858 0.00000 445 7.1048 0.00000 446 7.1447 0.00000 447 7.2526 0.00000 448 7.7751 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5808 1.00000 2 -21.6288 1.00000 3 -21.0842 1.00000 4 -20.2340 1.00000 5 -11.1979 1.00000 6 -10.4038 1.00000 7 -9.6157 1.00000 8 -8.9870 1.00000 9 -8.9321 1.00000 10 -8.3258 1.00000 11 -8.3253 1.00000 12 -8.2579 1.00000 13 -7.6244 1.00000 14 -7.4367 1.00000 15 -7.4346 1.00000 16 -7.3163 1.00000 17 -7.2370 1.00000 18 -7.1209 1.00000 19 -7.1054 1.00000 20 -7.1003 1.00000 21 -7.0984 1.00000 22 -7.0519 1.00000 23 -6.9245 1.00000 24 -6.9180 1.00000 25 -6.8634 1.00000 26 -6.8377 1.00000 27 -6.7605 1.00000 28 -6.7587 1.00000 29 -6.7209 1.00000 30 -6.6941 1.00000 31 -6.6934 1.00000 32 -6.5960 1.00000 33 -6.5900 1.00000 34 -6.5681 1.00000 35 -6.5412 1.00000 36 -6.4808 1.00000 37 -6.4781 1.00000 38 -6.4625 1.00000 39 -6.3720 1.00000 40 -6.3636 1.00000 41 -6.3602 1.00000 42 -6.3363 1.00000 43 -6.3332 1.00000 44 -6.2282 1.00000 45 -6.2247 1.00000 46 -6.2047 1.00000 47 -6.1630 1.00000 48 -6.1291 1.00000 49 -6.1125 1.00000 50 -6.0492 1.00000 51 -6.0469 1.00000 52 -6.0368 1.00000 53 -6.0220 1.00000 54 -6.0114 1.00000 55 -5.9976 1.00000 56 -5.9770 1.00000 57 -5.9688 1.00000 58 -5.9627 1.00000 59 -5.9590 1.00000 60 -5.9560 1.00000 61 -5.9462 1.00000 62 -5.9427 1.00000 63 -5.9404 1.00000 64 -5.9076 1.00000 65 -5.8645 1.00000 66 -5.8415 1.00000 67 -5.7924 1.00000 68 -5.7841 1.00000 69 -5.7260 1.00000 70 -5.7089 1.00000 71 -5.6879 1.00000 72 -5.6185 1.00000 73 -5.6090 1.00000 74 -5.5997 1.00000 75 -5.5933 1.00000 76 -5.5347 1.00000 77 -5.5336 1.00000 78 -5.4493 1.00000 79 -5.4056 1.00000 80 -5.3729 1.00000 81 -5.2931 1.00000 82 -5.2770 1.00000 83 -5.2313 1.00000 84 -5.2197 1.00000 85 -5.1797 1.00000 86 -5.1773 1.00000 87 -5.1554 1.00000 88 -5.0792 1.00000 89 -5.0721 1.00000 90 -5.0598 1.00000 91 -5.0465 1.00000 92 -5.0155 1.00000 93 -5.0099 1.00000 94 -4.9841 1.00000 95 -4.9795 1.00000 96 -4.9534 1.00000 97 -4.8906 1.00000 98 -4.8833 1.00000 99 -4.8312 1.00000 100 -4.8199 1.00000 101 -4.7833 1.00000 102 -4.7793 1.00000 103 -4.7589 1.00000 104 -4.7482 1.00000 105 -4.7444 1.00000 106 -4.7134 1.00000 107 -4.7089 1.00000 108 -4.6298 1.00000 109 -4.6282 1.00000 110 -4.6026 1.00000 111 -4.5964 1.00000 112 -4.5682 1.00000 113 -4.5538 1.00000 114 -4.5130 1.00000 115 -4.5094 1.00000 116 -4.4792 1.00000 117 -4.3903 1.00000 118 -4.3769 1.00000 119 -4.3731 1.00000 120 -4.3381 1.00000 121 -4.3254 1.00000 122 -4.2991 1.00000 123 -4.2557 1.00000 124 -4.2173 1.00000 125 -4.1779 1.00000 126 -4.1721 1.00000 127 -4.1586 1.00000 128 -4.1483 1.00000 129 -4.1305 1.00000 130 -4.1117 1.00000 131 -4.0751 1.00000 132 -4.0642 1.00000 133 -4.0591 1.00000 134 -4.0484 1.00000 135 -4.0429 1.00000 136 -4.0012 1.00000 137 -3.9883 1.00000 138 -3.9868 1.00000 139 -3.9795 1.00000 140 -3.9566 1.00000 141 -3.9450 1.00000 142 -3.9368 1.00000 143 -3.9092 1.00000 144 -3.8864 1.00000 145 -3.8590 1.00000 146 -3.7890 1.00000 147 -3.7628 1.00000 148 -3.7603 1.00000 149 -3.7543 1.00000 150 -3.7468 1.00000 151 -3.7423 1.00000 152 -3.7257 1.00000 153 -3.7068 1.00000 154 -3.6714 1.00000 155 -3.6700 1.00000 156 -3.6512 1.00000 157 -3.6338 1.00000 158 -3.6317 1.00000 159 -3.6053 1.00000 160 -3.5967 1.00000 161 -3.5662 1.00000 162 -3.5573 1.00000 163 -3.5474 1.00000 164 -3.5420 1.00000 165 -3.5341 1.00000 166 -3.5156 1.00000 167 -3.5071 1.00000 168 -3.5012 1.00000 169 -3.4861 1.00000 170 -3.4348 1.00000 171 -3.4268 1.00000 172 -3.4206 1.00000 173 -3.4049 1.00000 174 -3.3986 1.00000 175 -3.3873 1.00000 176 -3.3765 1.00000 177 -3.3686 1.00000 178 -3.3552 1.00000 179 -3.3450 1.00000 180 -3.3365 1.00000 181 -3.2966 1.00000 182 -3.2736 1.00000 183 -3.2610 1.00000 184 -3.2547 1.00000 185 -3.2348 1.00000 186 -3.2279 1.00000 187 -3.2165 1.00000 188 -3.2060 1.00000 189 -3.1930 1.00000 190 -3.1880 1.00000 191 -3.1731 1.00000 192 -3.1714 1.00000 193 -3.1653 1.00000 194 -3.1573 1.00000 195 -3.1509 1.00000 196 -3.1360 1.00000 197 -3.1059 1.00000 198 -3.0809 1.00000 199 -3.0632 1.00000 200 -2.9896 1.00000 201 -2.9782 1.00000 202 -2.9685 1.00000 203 -2.8982 1.00000 204 -2.8963 1.00000 205 -2.8848 1.00000 206 -2.8771 1.00000 207 -2.8692 1.00000 208 -2.8411 1.00000 209 -2.7981 1.00000 210 -2.7755 1.00000 211 -2.7708 1.00000 212 -2.7616 1.00000 213 -2.7463 1.00000 214 -2.7184 1.00000 215 -2.6134 1.00000 216 -2.6016 1.00000 217 -2.5943 1.00000 218 -2.5890 1.00000 219 -2.5692 1.00000 220 -2.5483 1.00000 221 -2.4468 1.00000 222 -2.4356 1.00000 223 -2.4332 1.00000 224 -2.4250 1.00000 225 -2.4214 1.00000 226 -2.4186 1.00000 227 -2.4108 1.00000 228 -2.4056 1.00000 229 -2.3987 1.00000 230 -2.3928 1.00000 231 -2.3669 1.00000 232 -2.3542 1.00000 233 -2.3469 1.00000 234 -2.3169 1.00000 235 -2.3133 1.00000 236 -2.2960 1.00000 237 -2.2585 1.00000 238 -2.2263 1.00000 239 -2.2183 1.00000 240 -2.2069 1.00000 241 -2.1863 1.00000 242 -2.1620 1.00000 243 -2.1437 1.00000 244 -2.1139 1.00000 245 -2.0535 1.00000 246 -2.0403 1.00000 247 -2.0062 1.00000 248 -1.9996 1.00000 249 -1.9691 1.00000 250 -1.9588 1.00000 251 -1.9533 1.00000 252 -1.9387 1.00000 253 -1.8554 1.00000 254 -1.8521 1.00000 255 -1.8236 1.00000 256 -1.8221 1.00000 257 -1.7580 1.00000 258 -1.7556 1.00000 259 -1.6698 1.00000 260 -1.6568 1.00000 261 -1.6516 1.00000 262 -1.6252 1.00000 263 -1.6247 1.00000 264 -1.6067 1.00000 265 -1.5956 1.00000 266 -1.5643 1.00000 267 -1.5363 1.00000 268 -1.4749 1.00000 269 -1.4559 1.00000 270 -1.4494 1.00000 271 -1.4432 1.00000 272 -1.4331 1.00000 273 -1.4283 1.00000 274 -1.3887 1.00000 275 -1.3840 1.00000 276 -1.3659 1.00000 277 -1.3572 1.00000 278 -1.3539 1.00000 279 -1.3426 1.00000 280 -1.3413 1.00000 281 -1.3155 1.00000 282 -1.3121 1.00000 283 -1.2948 1.00000 284 -1.2782 1.00000 285 -1.2526 1.00000 286 -1.2377 1.00000 287 -1.2223 1.00000 288 -1.2051 1.00000 289 -1.1847 1.00000 290 -1.1535 1.00000 291 -1.1488 1.00000 292 -1.1011 1.00000 293 -1.0911 1.00000 294 -1.0878 1.00000 295 -1.0815 1.00000 296 -1.0717 1.00000 297 -1.0533 1.00000 298 -0.9257 1.00000 299 -0.9187 1.00000 300 -0.9048 1.00000 301 -0.8749 1.00000 302 -0.8671 1.00000 303 -0.8577 1.00000 304 -0.8159 1.00000 305 -0.8131 1.00000 306 -0.7932 1.00000 307 -0.7588 1.00000 308 -0.7473 1.00000 309 -0.7290 1.00000 310 -0.6969 1.00000 311 -0.6836 1.00000 312 -0.6814 1.00000 313 -0.6600 1.00000 314 -0.6317 1.00000 315 -0.6200 1.00000 316 -0.6173 1.00000 317 -0.5769 1.00000 318 -0.5643 1.00000 319 -0.5597 1.00000 320 -0.5467 1.00000 321 -0.5081 1.00000 322 -0.4925 1.00000 323 -0.4651 1.00000 324 -0.4631 1.00000 325 -0.4459 1.00000 326 -0.4377 1.00000 327 -0.4339 1.00000 328 -0.4248 1.00001 329 -0.4196 1.00002 330 -0.3871 1.00057 331 -0.3796 1.00114 332 -0.3754 1.00165 333 -0.3716 1.00226 334 -0.3645 1.00395 335 -0.3487 1.01137 336 -0.3400 1.01804 337 -0.2577 0.55516 338 -0.2442 0.33115 339 -0.2395 0.25957 340 -0.2332 0.17364 341 -0.1841 -0.03152 342 -0.1800 -0.02813 343 -0.1741 -0.02280 344 -0.1706 -0.01955 345 -0.1679 -0.01719 346 -0.1651 -0.01494 347 -0.1389 -0.00258 348 -0.1375 -0.00231 349 0.0027 -0.00000 350 0.0170 -0.00000 351 0.0228 -0.00000 352 0.0451 -0.00000 353 0.0458 -0.00000 354 0.0760 -0.00000 355 0.0788 -0.00000 356 0.0949 -0.00000 357 0.2873 -0.00000 358 0.4074 -0.00000 359 0.4208 -0.00000 360 0.4225 -0.00000 361 0.5271 -0.00000 362 0.5516 -0.00000 363 0.6065 -0.00000 364 0.6103 -0.00000 365 0.6714 -0.00000 366 1.2353 0.00000 367 1.3583 0.00000 368 1.3644 0.00000 369 1.4469 0.00000 370 1.5169 0.00000 371 1.6217 0.00000 372 1.6696 0.00000 373 1.7250 0.00000 374 1.7293 0.00000 375 1.8010 0.00000 376 1.8830 0.00000 377 1.9683 0.00000 378 2.0531 0.00000 379 2.0687 0.00000 380 2.2379 0.00000 381 2.2509 0.00000 382 2.7054 0.00000 383 2.7363 0.00000 384 2.7535 0.00000 385 2.7765 0.00000 386 2.9330 0.00000 387 3.0413 0.00000 388 3.2758 0.00000 389 3.2799 0.00000 390 3.3008 0.00000 391 3.3381 0.00000 392 3.7271 0.00000 393 3.7692 0.00000 394 3.9059 0.00000 395 3.9489 0.00000 396 3.9984 0.00000 397 4.0493 0.00000 398 4.0637 0.00000 399 4.2124 0.00000 400 4.2268 0.00000 401 4.7587 0.00000 402 4.9982 0.00000 403 5.0109 0.00000 404 5.1016 0.00000 405 5.1769 0.00000 406 5.2333 0.00000 407 5.3062 0.00000 408 5.3527 0.00000 409 5.3936 0.00000 410 5.4063 0.00000 411 5.4305 0.00000 412 5.4820 0.00000 413 5.6708 0.00000 414 5.7154 0.00000 415 5.7357 0.00000 416 5.7951 0.00000 417 5.8628 0.00000 418 5.8969 0.00000 419 5.9048 0.00000 420 5.9389 0.00000 421 5.9488 0.00000 422 5.9545 0.00000 423 5.9690 0.00000 424 6.0000 0.00000 425 6.0495 0.00000 426 6.0848 0.00000 427 6.1498 0.00000 428 6.2741 0.00000 429 6.4450 0.00000 430 6.4963 0.00000 431 6.5479 0.00000 432 6.5935 0.00000 433 6.6255 0.00000 434 6.6797 0.00000 435 6.6997 0.00000 436 6.7305 0.00000 437 6.7485 0.00000 438 6.7726 0.00000 439 6.8356 0.00000 440 6.8794 0.00000 441 6.9000 0.00000 442 6.9610 0.00000 443 7.0003 0.00000 444 7.0830 0.00000 445 7.1208 0.00000 446 7.2557 0.00000 447 7.3037 0.00000 448 7.7135 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5808 1.00000 2 -21.6289 1.00000 3 -21.0843 1.00000 4 -20.2339 1.00000 5 -11.1978 1.00000 6 -10.4038 1.00000 7 -9.1582 1.00000 8 -9.1508 1.00000 9 -9.1468 1.00000 10 -8.9805 1.00000 11 -7.8273 1.00000 12 -7.8101 1.00000 13 -7.8043 1.00000 14 -7.4572 1.00000 15 -7.4524 1.00000 16 -7.4513 1.00000 17 -7.1957 1.00000 18 -6.9900 1.00000 19 -6.9835 1.00000 20 -6.9810 1.00000 21 -6.9749 1.00000 22 -6.9720 1.00000 23 -6.9688 1.00000 24 -6.8520 1.00000 25 -6.7048 1.00000 26 -6.6969 1.00000 27 -6.6861 1.00000 28 -6.6761 1.00000 29 -6.6744 1.00000 30 -6.6681 1.00000 31 -6.6190 1.00000 32 -6.6168 1.00000 33 -6.6157 1.00000 34 -6.6118 1.00000 35 -6.6095 1.00000 36 -6.6078 1.00000 37 -6.5488 1.00000 38 -6.4797 1.00000 39 -6.4746 1.00000 40 -6.4673 1.00000 41 -6.4643 1.00000 42 -6.4618 1.00000 43 -6.4587 1.00000 44 -6.4191 1.00000 45 -6.4149 1.00000 46 -6.4102 1.00000 47 -6.1766 1.00000 48 -6.1724 1.00000 49 -6.1699 1.00000 50 -6.1673 1.00000 51 -6.1659 1.00000 52 -6.1649 1.00000 53 -6.0548 1.00000 54 -6.0429 1.00000 55 -6.0396 1.00000 56 -6.0169 1.00000 57 -5.9880 1.00000 58 -5.9733 1.00000 59 -5.9708 1.00000 60 -5.9667 1.00000 61 -5.9636 1.00000 62 -5.8768 1.00000 63 -5.7119 1.00000 64 -5.6926 1.00000 65 -5.6881 1.00000 66 -5.6713 1.00000 67 -5.6683 1.00000 68 -5.6647 1.00000 69 -5.6624 1.00000 70 -5.6583 1.00000 71 -5.6527 1.00000 72 -5.6383 1.00000 73 -5.6270 1.00000 74 -5.6225 1.00000 75 -5.5477 1.00000 76 -5.5365 1.00000 77 -5.5254 1.00000 78 -5.5227 1.00000 79 -5.5207 1.00000 80 -5.5189 1.00000 81 -5.4369 1.00000 82 -5.4009 1.00000 83 -5.3951 1.00000 84 -5.3392 1.00000 85 -5.1871 1.00000 86 -5.1819 1.00000 87 -5.1705 1.00000 88 -5.0643 1.00000 89 -5.0571 1.00000 90 -5.0517 1.00000 91 -5.0475 1.00000 92 -5.0453 1.00000 93 -5.0374 1.00000 94 -5.0261 1.00000 95 -5.0253 1.00000 96 -5.0205 1.00000 97 -5.0122 1.00000 98 -4.9978 1.00000 99 -4.9040 1.00000 100 -4.9036 1.00000 101 -4.9003 1.00000 102 -4.7954 1.00000 103 -4.7171 1.00000 104 -4.7148 1.00000 105 -4.7029 1.00000 106 -4.7012 1.00000 107 -4.6957 1.00000 108 -4.6905 1.00000 109 -4.6806 1.00000 110 -4.5637 1.00000 111 -4.5540 1.00000 112 -4.5515 1.00000 113 -4.4675 1.00000 114 -4.4367 1.00000 115 -4.4303 1.00000 116 -4.3596 1.00000 117 -4.3434 1.00000 118 -4.3356 1.00000 119 -4.3310 1.00000 120 -4.3223 1.00000 121 -4.3170 1.00000 122 -4.3142 1.00000 123 -4.3123 1.00000 124 -4.3082 1.00000 125 -4.3038 1.00000 126 -4.3000 1.00000 127 -4.2938 1.00000 128 -4.1893 1.00000 129 -4.0853 1.00000 130 -4.0324 1.00000 131 -4.0210 1.00000 132 -4.0181 1.00000 133 -3.9982 1.00000 134 -3.9947 1.00000 135 -3.9914 1.00000 136 -3.9853 1.00000 137 -3.9456 1.00000 138 -3.9400 1.00000 139 -3.9256 1.00000 140 -3.8705 1.00000 141 -3.8600 1.00000 142 -3.8532 1.00000 143 -3.8450 1.00000 144 -3.8430 1.00000 145 -3.8374 1.00000 146 -3.8156 1.00000 147 -3.7610 1.00000 148 -3.7543 1.00000 149 -3.7490 1.00000 150 -3.7462 1.00000 151 -3.7430 1.00000 152 -3.7387 1.00000 153 -3.7339 1.00000 154 -3.7116 1.00000 155 -3.7004 1.00000 156 -3.6844 1.00000 157 -3.6809 1.00000 158 -3.6685 1.00000 159 -3.6556 1.00000 160 -3.6511 1.00000 161 -3.6234 1.00000 162 -3.6068 1.00000 163 -3.5986 1.00000 164 -3.5535 1.00000 165 -3.5396 1.00000 166 -3.5315 1.00000 167 -3.5012 1.00000 168 -3.4695 1.00000 169 -3.4654 1.00000 170 -3.4624 1.00000 171 -3.4590 1.00000 172 -3.4527 1.00000 173 -3.4483 1.00000 174 -3.4454 1.00000 175 -3.4411 1.00000 176 -3.4206 1.00000 177 -3.4123 1.00000 178 -3.4053 1.00000 179 -3.3930 1.00000 180 -3.3707 1.00000 181 -3.3688 1.00000 182 -3.3612 1.00000 183 -3.3178 1.00000 184 -3.3123 1.00000 185 -3.3032 1.00000 186 -3.2877 1.00000 187 -3.2806 1.00000 188 -3.2673 1.00000 189 -3.2278 1.00000 190 -3.2089 1.00000 191 -3.1862 1.00000 192 -3.1366 1.00000 193 -3.1362 1.00000 194 -3.1270 1.00000 195 -3.1221 1.00000 196 -3.0797 1.00000 197 -3.0246 1.00000 198 -3.0227 1.00000 199 -3.0172 1.00000 200 -3.0089 1.00000 201 -2.9922 1.00000 202 -2.9681 1.00000 203 -2.9424 1.00000 204 -2.9398 1.00000 205 -2.8906 1.00000 206 -2.8648 1.00000 207 -2.8371 1.00000 208 -2.8323 1.00000 209 -2.7895 1.00000 210 -2.7420 1.00000 211 -2.7242 1.00000 212 -2.7113 1.00000 213 -2.4738 1.00000 214 -2.4669 1.00000 215 -2.4593 1.00000 216 -2.3955 1.00000 217 -2.3860 1.00000 218 -2.3789 1.00000 219 -2.3775 1.00000 220 -2.3743 1.00000 221 -2.3715 1.00000 222 -2.3515 1.00000 223 -2.3399 1.00000 224 -2.3346 1.00000 225 -2.3309 1.00000 226 -2.2913 1.00000 227 -2.2817 1.00000 228 -2.2724 1.00000 229 -2.2584 1.00000 230 -2.2351 1.00000 231 -2.2275 1.00000 232 -2.2229 1.00000 233 -2.2176 1.00000 234 -2.2147 1.00000 235 -2.2088 1.00000 236 -2.1926 1.00000 237 -2.1803 1.00000 238 -2.1747 1.00000 239 -2.1087 1.00000 240 -2.1037 1.00000 241 -2.0977 1.00000 242 -2.0905 1.00000 243 -2.0799 1.00000 244 -2.0764 1.00000 245 -2.0674 1.00000 246 -2.0319 1.00000 247 -1.9815 1.00000 248 -1.9603 1.00000 249 -1.9546 1.00000 250 -1.9486 1.00000 251 -1.9449 1.00000 252 -1.9297 1.00000 253 -1.9245 1.00000 254 -1.9192 1.00000 255 -1.9081 1.00000 256 -1.8966 1.00000 257 -1.8719 1.00000 258 -1.8605 1.00000 259 -1.8563 1.00000 260 -1.8461 1.00000 261 -1.8075 1.00000 262 -1.6293 1.00000 263 -1.6062 1.00000 264 -1.5470 1.00000 265 -1.5161 1.00000 266 -1.5036 1.00000 267 -1.4904 1.00000 268 -1.4571 1.00000 269 -1.4526 1.00000 270 -1.4465 1.00000 271 -1.4417 1.00000 272 -1.4351 1.00000 273 -1.4204 1.00000 274 -1.3475 1.00000 275 -1.3355 1.00000 276 -1.3237 1.00000 277 -1.2456 1.00000 278 -1.2357 1.00000 279 -1.2343 1.00000 280 -1.2329 1.00000 281 -1.2298 1.00000 282 -1.2236 1.00000 283 -1.2163 1.00000 284 -1.1983 1.00000 285 -1.1738 1.00000 286 -1.1147 1.00000 287 -1.1016 1.00000 288 -1.0851 1.00000 289 -1.0792 1.00000 290 -1.0766 1.00000 291 -1.0727 1.00000 292 -1.0652 1.00000 293 -1.0635 1.00000 294 -1.0594 1.00000 295 -1.0556 1.00000 296 -1.0430 1.00000 297 -1.0343 1.00000 298 -1.0318 1.00000 299 -1.0254 1.00000 300 -1.0181 1.00000 301 -0.9702 1.00000 302 -0.9437 1.00000 303 -0.9141 1.00000 304 -0.8543 1.00000 305 -0.7827 1.00000 306 -0.7778 1.00000 307 -0.7733 1.00000 308 -0.7690 1.00000 309 -0.7589 1.00000 310 -0.7546 1.00000 311 -0.6665 1.00000 312 -0.6616 1.00000 313 -0.6583 1.00000 314 -0.5915 1.00000 315 -0.5849 1.00000 316 -0.5837 1.00000 317 -0.5802 1.00000 318 -0.5706 1.00000 319 -0.5632 1.00000 320 -0.5525 1.00000 321 -0.5496 1.00000 322 -0.5379 1.00000 323 -0.4973 1.00000 324 -0.4836 1.00000 325 -0.4809 1.00000 326 -0.4801 1.00000 327 -0.4748 1.00000 328 -0.4723 1.00000 329 -0.4425 1.00000 330 -0.4360 1.00000 331 -0.4336 1.00000 332 -0.4259 1.00001 333 -0.4252 1.00001 334 -0.4214 1.00001 335 -0.4147 1.00003 336 -0.4123 1.00004 337 -0.4076 1.00007 338 -0.4037 1.00010 339 -0.3988 1.00017 340 -0.3857 1.00065 341 -0.3780 1.00132 342 -0.3656 1.00365 343 -0.3139 1.03526 344 -0.1413 -0.00313 345 -0.1401 -0.00285 346 -0.1348 -0.00184 347 -0.1329 -0.00157 348 -0.1268 -0.00091 349 -0.1198 -0.00047 350 -0.0914 -0.00002 351 -0.0866 -0.00001 352 -0.0815 -0.00001 353 0.1938 -0.00000 354 0.1972 -0.00000 355 0.2062 -0.00000 356 0.2105 -0.00000 357 0.2137 -0.00000 358 0.2158 -0.00000 359 0.4251 -0.00000 360 0.4287 -0.00000 361 0.4365 -0.00000 362 0.4401 -0.00000 363 0.4427 -0.00000 364 0.4455 -0.00000 365 0.5446 -0.00000 366 0.5792 -0.00000 367 0.5929 -0.00000 368 0.9615 -0.00000 369 0.9940 -0.00000 370 1.0709 -0.00000 371 1.4414 0.00000 372 1.4698 0.00000 373 1.4818 0.00000 374 1.4860 0.00000 375 1.5029 0.00000 376 1.5628 0.00000 377 1.9229 0.00000 378 2.4901 0.00000 379 2.5443 0.00000 380 2.5816 0.00000 381 2.6454 0.00000 382 2.6953 0.00000 383 2.7443 0.00000 384 3.0464 0.00000 385 3.0494 0.00000 386 3.0580 0.00000 387 3.5172 0.00000 388 3.5274 0.00000 389 3.5333 0.00000 390 3.6816 0.00000 391 3.7609 0.00000 392 3.7739 0.00000 393 3.7805 0.00000 394 3.8074 0.00000 395 3.8511 0.00000 396 3.9839 0.00000 397 4.0002 0.00000 398 4.0233 0.00000 399 4.3932 0.00000 400 4.3986 0.00000 401 4.4197 0.00000 402 4.6460 0.00000 403 4.6905 0.00000 404 4.7016 0.00000 405 4.7788 0.00000 406 5.0274 0.00000 407 5.1918 0.00000 408 5.2995 0.00000 409 5.3423 0.00000 410 5.4282 0.00000 411 5.4658 0.00000 412 5.6275 0.00000 413 5.6879 0.00000 414 5.7254 0.00000 415 5.7447 0.00000 416 5.8189 0.00000 417 5.8368 0.00000 418 5.8551 0.00000 419 5.9231 0.00000 420 5.9499 0.00000 421 6.0040 0.00000 422 6.0273 0.00000 423 6.1356 0.00000 424 6.2547 0.00000 425 6.3427 0.00000 426 6.3623 0.00000 427 6.3848 0.00000 428 6.4118 0.00000 429 6.4175 0.00000 430 6.4350 0.00000 431 6.4702 0.00000 432 6.4940 0.00000 433 6.5616 0.00000 434 6.5934 0.00000 435 6.6140 0.00000 436 6.6410 0.00000 437 6.7265 0.00000 438 6.8213 0.00000 439 6.8666 0.00000 440 6.9154 0.00000 441 6.9635 0.00000 442 7.0142 0.00000 443 7.3676 0.00000 444 7.4964 0.00000 445 7.5628 0.00000 446 7.6843 0.00000 447 7.8426 0.00000 448 7.8950 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 -6.707 0.000 0.000 -0.012 0.000 -6.804 0.000 0.000 0.000 -6.589 -0.001 -0.000 -0.011 0.000 -6.689 -0.001 0.000 -0.001 -6.581 0.000 0.000 0.000 -0.001 -6.682 -0.012 -0.000 0.000 -6.591 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.000 0.000 -6.707 0.000 -0.011 0.000 -6.804 0.000 0.000 -0.012 0.000 -6.884 0.000 0.000 0.000 -6.689 -0.001 -0.000 -0.011 0.000 -6.772 -0.001 0.000 -0.001 -6.682 0.000 0.000 0.000 -0.001 -6.766 -0.012 -0.000 0.000 -6.690 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.000 0.000 -6.804 0.000 -0.010 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052 0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.000 -0.005 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 -6.707 0.000 0.000 -0.012 0.000 -6.804 0.000 0.000 0.000 -6.589 -0.001 -0.000 -0.011 0.000 -6.689 -0.001 0.000 -0.001 -6.581 0.000 0.000 0.000 -0.001 -6.682 -0.012 -0.000 0.000 -6.591 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.000 0.000 -6.707 0.000 -0.011 0.000 -6.804 0.000 0.000 -0.012 0.000 -6.884 0.000 0.000 0.000 -6.689 -0.001 -0.000 -0.011 0.000 -6.772 -0.001 0.000 -0.001 -6.682 0.000 0.000 0.000 -0.001 -6.766 -0.012 -0.000 0.000 -6.690 0.000 -0.012 -0.000 0.000 0.000 -0.011 0.000 0.000 -6.804 0.000 -0.010 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052 0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006 0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.000 -0.005 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 3.148 -0.001 0.003 -0.231 0.002 -2.114 -0.000 -0.001 0.051 -0.001 -0.001 0.000 0.001 -0.000 -0.050 0.000 -0.001 4.038 -0.008 0.003 -0.223 0.000 -2.226 0.003 -0.003 0.053 -0.004 0.001 -0.265 -0.001 -0.001 0.015 0.003 -0.008 4.334 0.007 -0.008 -0.002 0.004 -2.755 -0.005 0.006 0.858 -0.141 0.001 -0.327 -0.001 -0.000 -0.231 0.003 0.007 4.014 0.003 0.059 -0.003 -0.005 -2.214 -0.002 -0.001 -0.000 -0.000 -0.001 -0.266 0.000 0.002 -0.223 -0.008 0.003 3.152 -0.001 0.045 0.006 -0.002 -2.119 -0.005 0.001 -0.050 0.000 0.001 0.003 -2.114 0.000 -0.002 0.059 -0.001 2.712 0.001 0.000 0.070 0.000 0.001 -0.000 -0.001 0.000 0.050 0.000 -0.000 -2.226 0.004 -0.003 0.045 0.001 2.246 0.000 0.002 0.075 0.003 -0.000 0.251 0.002 0.001 -0.017 -0.001 0.003 -2.755 -0.005 0.006 0.000 0.000 2.951 0.004 -0.005 -0.745 0.098 -0.000 0.380 0.001 0.000 0.051 -0.003 -0.005 -2.214 -0.002 0.070 0.002 0.004 2.242 0.001 0.001 -0.000 0.000 0.000 0.252 -0.000 -0.001 0.053 0.006 -0.002 -2.119 0.000 0.075 -0.005 0.001 2.717 0.004 -0.000 0.049 0.000 -0.001 -0.003 -0.001 -0.004 0.858 -0.001 -0.005 0.001 0.003 -0.745 0.001 0.004 2.317 -0.469 0.001 0.189 -0.001 -0.000 0.000 0.001 -0.141 -0.000 0.001 -0.000 -0.000 0.098 -0.000 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.001 -0.265 0.001 -0.000 -0.050 -0.001 0.251 -0.000 0.000 0.049 0.001 -0.000 0.279 -0.000 0.000 -0.014 -0.000 -0.001 -0.327 -0.001 0.000 0.000 0.002 0.380 0.000 0.000 0.189 -0.068 -0.000 0.154 0.000 0.000 -0.050 -0.001 -0.001 -0.266 0.001 0.050 0.001 0.001 0.252 -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 0.008 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 0.000 0.016 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76790 E6 (eV) : -19.9727 E8 (eV) : -17.7952 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389929.26908389298.47556************ -372.48623 -140.93034 0.93254 Hartree400151.47070399627.31716************ -262.59494 -125.48473 39.04904 E(xc) -2991.27156 -2991.41284 -3010.01780 -0.43114 -0.21840 -0.06619 Local ************************808090.94482 618.31896 263.89245 -44.04910 n-local 309.28099 306.87045 242.20233 0.78712 2.04512 -1.55261 augment 3336.00864 3336.38573 3450.95984 0.43478 -0.81864 -0.11701 Kinetic 9861.89301 9857.53627 10169.50630 16.19893 0.70820 5.46641 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.73719 -39.66432 -26.75171 0.01896 0.00407 -0.01269 ------------------------------------------------------------------------------------- Total -65.42350 -66.63879 4.82943 0.24643 -0.80227 -0.34960 in kB -33.89310 -34.52269 2.50192 0.12767 -0.41562 -0.18111 external pressure = -21.97 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.935E+00 0.369E+00 0.287E+04 0.916E+00 -.346E+00 -.287E+04 0.207E-01 -.221E-01 -.102E+01 -.124E-03 0.964E-04 -.118E-02 -.109E+00 -.546E+00 0.288E+04 0.101E+00 0.556E+00 -.288E+04 0.125E-01 -.909E-02 -.100E+01 -.167E-03 0.136E-03 -.108E-02 0.882E-01 -.121E+00 0.287E+04 -.639E-01 0.146E+00 -.287E+04 -.224E-01 -.237E-01 -.102E+01 -.170E-03 0.989E-04 -.101E-02 0.102E+01 -.132E+01 0.287E+04 -.100E+01 0.134E+01 -.287E+04 -.181E-01 -.154E-01 -.103E+01 -.357E-04 0.629E-04 -.949E-03 0.799E+00 0.798E+00 0.287E+04 -.798E+00 -.810E+00 -.287E+04 -.577E-02 0.160E-01 -.103E+01 -.146E-04 -.252E-03 -.118E-02 0.292E+00 0.315E+00 0.287E+04 -.278E+00 -.317E+00 -.287E+04 -.145E-01 0.305E-02 -.110E+01 -.369E-04 -.196E-03 -.910E-03 -.888E+00 0.171E+01 0.288E+04 0.893E+00 -.169E+01 -.287E+04 -.353E-02 -.188E-01 -.106E+01 -.146E-03 -.190E-03 -.974E-03 0.110E+01 0.138E+00 0.287E+04 -.110E+01 -.137E+00 -.287E+04 0.244E-02 0.244E-03 -.105E+01 -.394E-04 -.181E-03 -.105E-02 0.188E+00 -.126E+01 0.287E+04 -.178E+00 0.128E+01 -.287E+04 -.138E-01 -.116E-01 -.104E+01 0.150E-03 0.188E-03 -.967E-03 0.569E-01 -.506E+00 0.288E+04 -.836E-01 0.526E+00 -.287E+04 0.237E-01 -.171E-01 -.104E+01 0.137E-03 0.124E-03 -.119E-02 -.118E+01 -.436E+00 0.287E+04 0.116E+01 0.438E+00 -.287E+04 0.222E-01 -.158E-02 -.103E+01 0.533E-04 0.221E-03 -.105E-02 0.703E+00 -.965E+00 0.288E+04 -.697E+00 0.985E+00 -.288E+04 -.681E-02 -.175E-01 -.105E+01 0.157E-03 0.129E-03 -.106E-02 -.105E+01 0.851E+00 0.287E+04 0.106E+01 -.858E+00 -.287E+04 -.870E-02 0.707E-02 -.107E+01 0.624E-04 -.378E-04 -.875E-03 -.447E+00 0.101E+01 0.288E+04 0.455E+00 -.100E+01 -.287E+04 -.422E-02 -.117E-01 -.104E+01 0.243E-04 -.514E-04 -.977E-03 -.475E+00 0.406E+00 0.287E+04 0.467E+00 -.427E+00 -.287E+04 0.118E-01 0.209E-01 -.995E+00 0.140E-04 -.109E-04 -.104E-02 0.689E+00 0.289E+00 0.288E+04 -.706E+00 -.296E+00 -.287E+04 0.167E-01 0.501E-02 -.102E+01 0.137E-03 -.137E-03 -.116E-02 0.479E+00 -.207E+01 0.107E+04 -.494E+00 0.208E+01 -.107E+04 0.125E-01 -.445E-02 -.368E+00 0.737E-04 0.227E-03 -.463E-02 -.280E+01 0.230E+00 0.107E+04 0.281E+01 -.205E+00 -.107E+04 0.979E-02 -.264E-01 -.409E+00 -.239E-03 -.297E-03 -.451E-02 -.328E+01 -.329E+01 0.107E+04 0.328E+01 0.331E+01 -.107E+04 0.853E-02 -.218E-01 -.388E+00 -.317E-03 0.763E-04 -.466E-02 0.439E+01 0.936E+00 0.107E+04 -.438E+01 -.918E+00 -.107E+04 -.172E-01 -.189E-01 -.359E+00 0.104E-03 -.131E-03 -.454E-02 -.724E-01 0.163E+01 0.106E+04 0.554E-01 -.162E+01 -.106E+04 0.204E-01 -.128E-01 -.353E+00 0.660E-05 0.185E-03 -.476E-02 0.397E+01 0.482E+01 0.106E+04 -.391E+01 -.481E+01 -.106E+04 -.605E-01 -.184E-01 -.419E+00 0.711E-04 -.134E-03 -.463E-02 0.102E+00 -.228E+01 0.107E+04 -.804E-01 0.230E+01 -.107E+04 -.115E-01 -.167E-01 -.346E+00 -.233E-03 -.208E-04 -.467E-02 0.955E+00 0.272E+01 0.106E+04 -.868E+00 -.268E+01 -.106E+04 -.910E-01 -.398E-01 -.455E+00 -.204E-03 -.333E-03 -.457E-02 -.418E+01 0.428E+00 0.107E+04 0.415E+01 -.383E+00 -.107E+04 0.264E-01 -.524E-01 -.423E+00 -.145E-03 -.151E-03 -.453E-02 -.245E+00 -.647E+01 0.107E+04 0.264E+00 0.645E+01 -.107E+04 -.236E-01 0.245E-01 -.387E+00 -.273E-04 0.123E-03 -.457E-02 0.247E+01 0.604E+00 0.108E+04 -.247E+01 -.615E+00 -.108E+04 -.418E-03 0.861E-02 -.337E+00 0.281E-03 -.204E-04 -.453E-02 0.295E+01 -.511E+01 0.107E+04 -.296E+01 0.509E+01 -.107E+04 0.124E-01 0.246E-01 -.354E+00 0.270E-03 0.298E-03 -.457E-02 -.387E+01 0.452E+01 0.107E+04 0.384E+01 -.450E+01 -.107E+04 0.314E-01 -.340E-01 -.409E+00 -.680E-04 -.200E-03 -.453E-02 -.105E+00 0.108E+01 0.106E+04 0.828E-01 -.108E+01 -.106E+04 0.225E-01 -.588E-02 -.408E+00 0.246E-03 0.262E-03 -.469E-02 -.607E+00 0.621E+01 0.107E+04 0.556E+00 -.621E+01 -.107E+04 0.561E-01 -.275E-02 -.393E+00 0.202E-03 0.356E-04 -.463E-02 0.903E-02 -.333E+01 0.106E+04 0.201E-02 0.325E+01 -.106E+04 -.153E-01 0.835E-01 -.469E+00 -.190E-04 0.786E-04 -.463E-02 0.130E+02 0.198E+02 -.745E+03 -.130E+02 -.198E+02 0.745E+03 -.695E-01 -.383E-01 0.212E+00 0.102E-03 0.106E-03 -.482E-02 0.177E+02 -.618E+01 -.737E+03 -.177E+02 0.618E+01 0.737E+03 0.180E-02 0.213E-02 0.308E+00 0.241E-03 0.166E-04 -.468E-02 0.116E+02 0.104E+02 -.772E+03 -.116E+02 -.104E+02 0.772E+03 -.196E-01 -.192E-01 0.298E+00 -.355E-04 -.131E-03 -.471E-02 0.107E+01 -.410E+01 -.765E+03 -.112E+01 0.408E+01 0.765E+03 0.606E-01 0.211E-01 0.430E+00 -.422E-05 -.160E-03 -.463E-02 0.303E+01 0.166E+02 -.775E+03 -.300E+01 -.166E+02 0.775E+03 -.434E-01 -.171E-01 0.402E+00 0.114E-03 0.219E-03 -.501E-02 -.479E+01 -.599E+01 -.777E+03 0.478E+01 0.599E+01 0.777E+03 0.398E-02 -.201E-02 0.452E+00 -.162E-03 0.184E-04 -.473E-02 0.383E+01 0.645E+01 -.776E+03 -.383E+01 -.650E+01 0.776E+03 -.248E-02 0.556E-01 0.431E+00 -.183E-03 0.505E-04 -.479E-02 0.705E+01 -.608E+01 -.770E+03 -.703E+01 0.613E+01 0.769E+03 -.140E-01 -.584E-01 0.436E+00 0.276E-03 0.805E-04 -.489E-02 -.189E+02 -.951E+01 -.753E+03 0.189E+02 0.948E+01 0.753E+03 0.580E-01 0.503E-01 0.312E+00 -.254E-03 -.168E-03 -.465E-02 -.106E+02 0.169E+02 -.744E+03 0.106E+02 -.170E+02 0.744E+03 -.718E-01 0.151E-01 0.342E+00 0.667E-04 0.651E-04 -.497E-02 -.872E+00 -.113E+02 -.722E+03 0.922E+00 0.113E+02 0.722E+03 -.661E-01 0.138E-01 0.172E+00 0.175E-04 0.464E-04 -.476E-02 -.130E+02 0.758E+01 -.769E+03 0.130E+02 -.763E+01 0.769E+03 0.467E-01 0.280E-01 0.440E+00 -.131E-03 -.210E-03 -.482E-02 -.695E+01 -.195E+02 -.758E+03 0.695E+01 0.196E+02 0.758E+03 0.561E-02 0.142E-01 0.452E+00 -.296E-03 0.324E-05 -.469E-02 -.223E+01 -.184E+01 -.779E+03 0.221E+01 0.184E+01 0.779E+03 0.294E-01 -.510E-02 0.434E+00 -.136E-03 -.991E-04 -.485E-02 0.488E+01 -.210E+02 -.764E+03 -.489E+01 0.210E+02 0.764E+03 0.583E-02 0.362E-01 0.300E+00 0.182E-03 0.684E-04 -.481E-02 -.471E+01 0.826E+01 -.778E+03 0.471E+01 -.823E+01 0.778E+03 0.154E-01 -.463E-01 0.407E+00 0.205E-03 0.899E-04 -.508E-02 0.172E+02 0.609E+02 -.240E+04 -.174E+02 -.617E+02 0.240E+04 0.113E+00 0.767E+00 0.203E+01 0.488E-04 0.222E-03 -.141E-02 0.297E+02 0.654E+02 -.260E+04 -.297E+02 -.657E+02 0.260E+04 -.234E-01 0.229E+00 0.998E+00 -.149E-03 0.130E-03 -.131E-02 0.772E+02 0.575E+02 -.250E+04 -.778E+02 -.585E+02 0.250E+04 0.597E+00 0.961E+00 0.247E+01 0.894E-04 0.149E-04 -.140E-02 -.144E+02 0.761E+02 -.259E+04 0.144E+02 -.762E+02 0.259E+04 -.576E-01 0.366E-01 0.856E+00 0.114E-03 0.202E-03 -.133E-02 0.283E+02 -.890E+02 -.245E+04 -.279E+02 0.900E+02 0.245E+04 -.457E+00 -.977E+00 0.204E+01 0.231E-03 0.469E-04 -.146E-02 0.105E+02 -.218E+02 -.262E+04 -.106E+02 0.219E+02 0.262E+04 0.875E-01 -.105E+00 0.879E+00 0.311E-03 -.624E-04 -.141E-02 0.508E+02 -.308E+02 -.257E+04 -.512E+02 0.311E+02 0.257E+04 0.410E+00 -.253E+00 0.116E+01 0.110E-03 -.100E-03 -.137E-02 0.738E+01 0.103E+02 -.264E+04 -.740E+01 -.102E+02 0.264E+04 0.199E-01 -.572E-01 0.995E+00 -.694E-04 -.585E-04 -.127E-02 0.142E+02 0.191E+02 -.264E+04 -.143E+02 -.193E+02 0.263E+04 0.451E-01 0.153E+00 0.101E+01 -.765E-04 -.130E-03 -.136E-02 -.404E+01 0.132E+02 -.262E+04 0.390E+01 -.132E+02 0.262E+04 0.169E+00 0.518E-02 0.100E+01 -.916E-04 -.774E-04 -.134E-02 -.301E+02 0.231E+02 -.263E+04 0.301E+02 -.231E+02 0.262E+04 0.355E-01 0.203E-01 0.966E+00 0.109E-03 -.152E-04 -.145E-02 -.875E+02 0.251E+02 -.253E+04 0.879E+02 -.253E+02 0.252E+04 -.293E+00 0.177E+00 0.740E+00 -.466E-04 0.980E-04 -.132E-02 -.141E+02 -.259E+02 -.263E+04 0.141E+02 0.259E+02 0.263E+04 -.200E-01 0.274E-01 0.936E+00 -.320E-03 -.881E-04 -.128E-02 -.451E+02 -.911E+02 -.248E+04 0.456E+02 0.914E+02 0.248E+04 -.447E+00 -.327E+00 -.730E-01 -.129E-03 0.486E-04 -.136E-02 -.389E+01 -.551E+02 -.262E+04 0.397E+01 0.553E+02 0.262E+04 -.877E-01 -.750E-01 0.889E+00 0.757E-04 -.122E-03 -.139E-02 -.419E+02 -.336E+02 -.261E+04 0.418E+02 0.335E+02 0.261E+04 0.892E-01 0.761E-01 0.897E+00 -.221E-03 -.114E-03 -.120E-02 -.374E+02 0.563E+02 -.261E+03 0.392E+02 -.591E+02 0.260E+03 -.146E+01 0.290E+01 0.108E+00 -.368E-05 0.102E-04 0.143E-03 -.543E+02 -.741E+02 -.278E+03 0.582E+02 0.794E+02 0.274E+03 -.382E+01 -.544E+01 0.273E+01 -.688E-05 -.784E-05 0.125E-03 -.335E+02 0.334E+02 -.317E+03 0.404E+02 -.369E+02 0.320E+03 -.697E+01 0.356E+01 -.247E+01 0.307E-04 -.593E-05 0.149E-03 0.170E+02 -.941E+02 -.329E+03 -.170E+02 0.102E+03 0.331E+03 -.100E+00 -.803E+01 -.212E+01 0.194E-04 0.376E-05 0.139E-03 -.136E+02 -.644E+02 -.167E+04 -.139E+02 0.563E+02 0.167E+04 0.271E+02 0.805E+01 0.253E+01 0.263E-04 0.178E-04 0.837E-03 0.173E+03 -.218E+01 -.184E+04 -.207E+03 -.200E+02 0.182E+04 0.343E+02 0.220E+02 0.174E+02 0.127E-03 -.192E-04 0.875E-03 -.209E+03 0.269E+03 -.167E+04 0.231E+03 -.306E+03 0.167E+04 -.229E+02 0.368E+02 -.526E+00 -.548E-04 0.468E-04 0.845E-03 0.255E+03 0.477E+01 -.167E+04 -.304E+03 -.853E+01 0.168E+04 0.484E+02 0.353E+01 -.145E+02 0.279E-04 -.495E-04 0.848E-03 -.163E+03 -.187E+03 -.171E+04 0.167E+03 0.198E+03 0.172E+04 -.290E+01 -.110E+02 -.810E+01 -.447E-04 -.542E-04 0.799E-03 ----------------------------------------------------------------------------------------------- -.718E+02 -.529E+02 0.431E+01 0.568E-13 -.114E-12 -.196E-10 0.718E+02 0.529E+02 -.413E+01 0.111E-03 -.685E-04 -.184E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00299 6.36640 0.02742 0.001335 0.001148 -0.013692 9.61866 8.76619 0.02142 0.004461 0.000293 -0.008485 8.23403 6.36694 0.03033 0.001870 0.000762 -0.017821 6.84666 8.76658 0.02891 -0.000076 0.001037 -0.009495 12.39027 3.96484 0.03065 -0.004880 0.003750 -0.017338 11.00565 1.56398 0.03345 -0.001048 0.000776 -0.001436 9.61885 3.96604 0.02858 0.001588 -0.001935 -0.006139 2.68973 1.56617 0.02717 0.004420 0.001212 -0.003994 15.16240 8.76649 0.03452 -0.003496 0.003695 -0.016288 13.77443 6.36650 0.02787 -0.002933 0.003019 -0.025884 12.38925 8.76632 0.02776 -0.000857 0.000457 -0.015680 5.46179 6.36620 0.02978 0.000147 0.001784 -0.030614 8.23262 1.56427 0.03055 0.000582 -0.000510 -0.005129 6.84790 3.96485 0.03135 0.004449 -0.003440 -0.021193 5.46007 1.56409 0.02997 0.004069 0.000207 -0.011242 4.07478 3.96443 0.02887 -0.000320 -0.001456 -0.026494 12.38928 7.16299 2.32087 -0.002910 0.000216 -0.003434 11.00289 4.76176 2.32351 0.012660 -0.002039 -0.012206 9.61923 7.16405 2.32326 0.010746 -0.000515 -0.004193 13.77682 4.76204 2.32085 -0.001452 -0.001258 -0.013699 11.00463 9.56349 2.32234 0.003343 -0.003499 0.007336 4.07901 2.36433 2.32698 0.003232 -0.004056 -0.002352 8.23482 9.56485 2.31714 0.009556 0.006291 -0.008935 12.39544 2.36390 2.32808 -0.003371 -0.002607 0.001530 8.23301 4.76201 2.32541 0.003484 -0.007994 -0.025098 6.84722 7.16160 2.32350 -0.004089 0.000730 -0.020418 5.46131 4.76135 2.31990 -0.005711 -0.002378 -0.028961 15.16192 7.16103 2.32148 -0.000139 -0.002066 -0.006391 9.61925 2.36264 2.32571 0.000580 -0.010085 -0.001774 13.77519 9.56508 2.32624 0.000965 -0.004515 0.003549 6.84648 2.36276 2.32661 0.004538 -0.004631 -0.003085 16.54875 9.55993 2.33060 -0.004142 0.004216 0.008493 5.46452 3.15659 4.58180 -0.025456 -0.015853 -0.050352 4.07220 5.55783 4.56458 -0.007376 -0.001247 -0.038146 2.68951 3.15613 4.58570 -0.011271 -0.003060 -0.015837 12.38332 5.55461 4.57296 0.010546 0.002126 0.009337 6.85031 0.76061 4.58623 -0.015895 -0.016626 0.000374 11.00454 7.95798 4.57920 0.001196 -0.000551 0.012357 4.07572 0.75597 4.57906 -0.000760 0.005051 0.012937 13.77603 7.96520 4.57391 0.001541 -0.000603 0.011268 9.61958 5.55104 4.58329 0.027219 0.019170 -0.058796 8.24143 3.15156 4.58328 0.007928 -0.012017 -0.060223 6.85318 5.55580 4.57014 -0.015977 0.020205 -0.079616 11.00386 3.15444 4.58298 0.038209 -0.028778 -0.017809 8.23303 7.96497 4.57189 0.002476 0.058896 -0.050649 1.30214 0.75843 4.57975 0.007518 0.000438 0.026048 5.46181 7.96023 4.58340 -0.001302 0.010585 -0.014436 9.61795 0.75995 4.58747 0.014691 -0.018623 0.009928 6.85101 3.93468 6.83978 -0.015977 0.021525 -0.118886 5.45880 1.53969 6.88182 -0.005302 0.006668 0.013805 4.05594 3.94552 6.85185 -0.019191 0.010857 -0.033118 8.23589 1.54716 6.90229 -0.004183 -0.003319 -0.079419 5.46752 6.36470 6.83120 -0.014267 0.021732 -0.059889 15.15624 8.75936 6.88565 0.008434 -0.017017 0.005259 13.75335 6.36483 6.84399 0.007895 -0.002613 -0.015409 12.38638 8.75673 6.87988 0.000242 -0.012911 0.013576 2.68472 1.54317 6.87984 -0.005710 0.011782 0.009385 12.37850 3.95079 6.88162 0.034321 0.004893 -0.001025 11.00306 1.54965 6.88353 0.008546 -0.007973 0.022675 9.63087 3.94284 6.88931 0.022729 0.023498 -0.174334 9.62020 8.75356 6.88018 0.010797 0.035511 0.003947 8.25402 6.37786 6.84925 0.003166 0.017399 -0.067097 6.85209 8.75947 6.88289 -0.008791 0.017580 0.000008 10.99996 6.34905 6.88381 0.030776 0.031592 0.002797 8.21303 3.80792 9.61744 0.325800 0.182080 -0.539837 8.21039 5.50743 8.91226 0.169319 -0.175032 -0.378374 5.55279 4.76128 9.47889 -0.065506 0.089967 0.088664 4.74943 6.09822 9.43243 -0.082989 0.120452 0.149745 7.66559 4.75919 9.29832 -0.421316 -0.011709 -0.176430 4.71008 5.15933 9.17743 -0.072196 -0.159149 0.179196 8.51172 3.36677 10.86062 -0.543003 0.373717 0.480907 6.37325 4.54084 11.58450 -0.185236 -0.230813 0.118442 7.76970 4.67285 11.22223 0.751753 -0.344437 1.199590 ----------------------------------------------------------------------------------- total drift: -0.000347 -0.000036 -0.006509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8728068229 eV energy without entropy= -453.8715146603 energy(sigma->0) = -453.87237610 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.792 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.792 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.792 17 0.366 0.273 7.197 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.366 0.274 7.198 7.837 27 0.366 0.274 7.199 7.839 28 0.366 0.274 7.198 7.838 29 0.365 0.273 7.196 7.835 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.198 7.837 32 0.366 0.274 7.196 7.835 33 0.366 0.276 7.194 7.836 34 0.366 0.274 7.200 7.841 35 0.366 0.275 7.193 7.834 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.198 7.837 41 0.366 0.274 7.199 7.839 42 0.366 0.275 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.841 46 0.366 0.273 7.198 7.837 47 0.366 0.275 7.193 7.835 48 0.365 0.273 7.198 7.837 49 0.369 0.216 7.222 7.806 50 0.375 0.214 7.206 7.794 51 0.363 0.212 7.212 7.786 52 0.375 0.213 7.205 7.793 53 0.367 0.217 7.215 7.800 54 0.375 0.214 7.205 7.794 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.215 7.213 7.805 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.220 7.829 63 0.375 0.215 7.203 7.794 64 0.376 0.217 7.202 7.794 65 1.013 0.797 0.362 2.172 66 1.130 0.644 0.334 2.108 67 1.165 0.642 0.352 2.158 68 1.177 0.634 0.354 2.165 69 0.152 0.634 0.000 0.786 70 0.148 0.639 0.000 0.787 71 0.153 0.625 0.000 0.778 72 0.154 0.625 0.000 0.780 73 0.526 0.680 0.101 1.307 -------------------------------------------------- tot 29.31 21.55 462.38 513.25 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): 6266.939 User time (sec): 4879.456 System time (sec): 1387.484 Elapsed time (sec): 6279.966 Maximum memory used (kb): 219336. Average memory used (kb): N/A Minor page faults: 252620 Major page faults: 0 Voluntary context switches: 2844