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 2024.09.29 00:03:45 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 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- 13 2.77 6 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 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 14 2.77 5 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.77 49 2.78 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78 40 2.78 53 2.80 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.77 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 43 2.78 49 2.78 33 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.78 42 2.78 53 2.78 51 2.80 62 2.80 43 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 57 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.236- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 36 2.77 58 2.78 53 2.79 51 2.79 34 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 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 49 2.77 64 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.17 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.78 38 2.80 36 2.81 41 2.81 65 0.561 0.383 0.336- 71 0.98 69 1.59 73 1.88 66 2.03 66 0.460 0.568 0.303- 69 1.02 65 2.03 62 2.17 67 0.246 0.509 0.329- 70 0.98 68 1.53 68 0.104 0.642 0.329- 70 0.97 67 1.53 69 0.423 0.525 0.326- 66 1.02 65 1.59 70 0.151 0.547 0.318- 68 0.97 67 0.98 71 0.601 0.342 0.366- 65 0.98 72 0.340 0.469 0.396- 73 0.469 0.471 0.391- 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660830590 0.663021650 0.000678570 0.411072340 0.913043990 0.000548090 0.410979570 0.663115810 0.000639580 0.160801560 0.913094880 0.000885770 0.910828520 0.412912420 0.000718920 0.911156270 0.162730320 0.001047100 0.661052970 0.412901220 0.000756050 0.160992260 0.163066860 0.000722580 0.910874690 0.913021700 0.001056690 0.910606510 0.663172170 0.000562000 0.660805620 0.912978520 0.000787940 0.160846620 0.663060770 0.000537550 0.661037530 0.162731880 0.000907900 0.411132410 0.412815440 0.000687290 0.411074070 0.162805630 0.000877180 0.160986350 0.412854570 0.000555590 0.744420650 0.745842820 0.079764030 0.744726300 0.495531110 0.079747480 0.494441880 0.746191080 0.079644700 0.994489530 0.495809580 0.079445530 0.494592240 0.995765180 0.079973540 0.244796250 0.245946140 0.079824310 0.244610030 0.996324340 0.079649020 0.995075020 0.245593400 0.079934200 0.494631970 0.495803090 0.079552620 0.244360350 0.745891250 0.079609950 0.244532460 0.495687280 0.079400460 0.994595510 0.745629370 0.079729560 0.744954200 0.245350310 0.079891860 0.744439900 0.995756750 0.080067410 0.494610250 0.245690920 0.079903700 0.994927020 0.995184990 0.080340560 0.328349230 0.328419790 0.157384180 0.077881240 0.578392040 0.156738030 0.077999150 0.328393670 0.157464460 0.827950300 0.578142580 0.157240300 0.578113080 0.078802260 0.157860000 0.578000790 0.828746010 0.157648830 0.327885590 0.079012950 0.157694640 0.827756210 0.829212230 0.157522450 0.578594820 0.578440800 0.157157440 0.579112630 0.328264820 0.157318920 0.328191800 0.578662440 0.156833120 0.828756950 0.327762490 0.157596440 0.327408370 0.830052270 0.157059710 0.078003760 0.078653160 0.157835320 0.078362120 0.828126650 0.157965460 0.828368470 0.078399920 0.157986860 0.412638410 0.410246590 0.235576240 0.411683300 0.160919070 0.236969230 0.160429250 0.410442990 0.235513840 0.661761690 0.161320500 0.237107060 0.161416190 0.661167000 0.235727110 0.910970080 0.911773500 0.237199770 0.909397200 0.662374380 0.235496430 0.661108740 0.911902750 0.237011250 0.161265290 0.160966580 0.236976280 0.910788320 0.411402010 0.236701430 0.911364650 0.161368030 0.237201170 0.662269580 0.411124240 0.236609470 0.411336620 0.912077310 0.236779640 0.411881250 0.663161350 0.235178960 0.161557510 0.912044930 0.236916260 0.661456690 0.661846240 0.236688810 0.561421170 0.382605260 0.336114030 0.460163280 0.568022010 0.302979330 0.245924710 0.508785610 0.329426120 0.104057580 0.642254700 0.328911710 0.422909510 0.525195570 0.326066280 0.150869160 0.547094040 0.317747510 0.601440920 0.341778770 0.366143310 0.339529670 0.469035170 0.396209470 0.468507410 0.470601320 0.390776800 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66083059 0.66302165 0.00067857 0.41107234 0.91304399 0.00054809 0.41097957 0.66311581 0.00063958 0.16080156 0.91309488 0.00088577 0.91082852 0.41291242 0.00071892 0.91115627 0.16273032 0.00104710 0.66105297 0.41290122 0.00075605 0.16099226 0.16306686 0.00072258 0.91087469 0.91302170 0.00105669 0.91060651 0.66317217 0.00056200 0.66080562 0.91297852 0.00078794 0.16084662 0.66306077 0.00053755 0.66103753 0.16273188 0.00090790 0.41113241 0.41281544 0.00068729 0.41107407 0.16280563 0.00087718 0.16098635 0.41285457 0.00055559 0.74442065 0.74584282 0.07976403 0.74472630 0.49553111 0.07974748 0.49444188 0.74619108 0.07964470 0.99448953 0.49580958 0.07944553 0.49459224 0.99576518 0.07997354 0.24479625 0.24594614 0.07982431 0.24461003 0.99632434 0.07964902 0.99507502 0.24559340 0.07993420 0.49463197 0.49580309 0.07955262 0.24436035 0.74589125 0.07960995 0.24453246 0.49568728 0.07940046 0.99459551 0.74562937 0.07972956 0.74495420 0.24535031 0.07989186 0.74443990 0.99575675 0.08006741 0.49461025 0.24569092 0.07990370 0.99492702 0.99518499 0.08034056 0.32834923 0.32841979 0.15738418 0.07788124 0.57839204 0.15673803 0.07799915 0.32839367 0.15746446 0.82795030 0.57814258 0.15724030 0.57811308 0.07880226 0.15786000 0.57800079 0.82874601 0.15764883 0.32788559 0.07901295 0.15769464 0.82775621 0.82921223 0.15752245 0.57859482 0.57844080 0.15715744 0.57911263 0.32826482 0.15731892 0.32819180 0.57866244 0.15683312 0.82875695 0.32776249 0.15759644 0.32740837 0.83005227 0.15705971 0.07800376 0.07865316 0.15783532 0.07836212 0.82812665 0.15796546 0.82836847 0.07839992 0.15798686 0.41263841 0.41024659 0.23557624 0.41168330 0.16091907 0.23696923 0.16042925 0.41044299 0.23551384 0.66176169 0.16132050 0.23710706 0.16141619 0.66116700 0.23572711 0.91097008 0.91177350 0.23719977 0.90939720 0.66237438 0.23549643 0.66110874 0.91190275 0.23701125 0.16126529 0.16096658 0.23697628 0.91078832 0.41140201 0.23670143 0.91136465 0.16136803 0.23720117 0.66226958 0.41112424 0.23660947 0.41133662 0.91207731 0.23677964 0.41188125 0.66316135 0.23517896 0.16155751 0.91204493 0.23691626 0.66145669 0.66184624 0.23668881 0.56142117 0.38260526 0.33611403 0.46016328 0.56802201 0.30297933 0.24592471 0.50878561 0.32942612 0.10405758 0.64225470 0.32891171 0.42290951 0.52519557 0.32606628 0.15086916 0.54709404 0.31774751 0.60144092 0.34177877 0.36614331 0.33952967 0.46903517 0.39620947 0.46850741 0.47060132 0.39077680 position of ions in cartesian coordinates (Angst): 11.00198871 6.36602645 0.01971410 9.61893035 8.76662503 0.01592334 8.23243768 6.36693053 0.01858134 6.84448562 8.76711365 0.02573376 12.38722270 3.96459360 0.02088636 11.00398470 1.56246108 0.03042078 9.61792434 3.96448606 0.02196508 2.68885775 1.56569238 0.02099269 15.16006492 8.76641101 0.03069939 13.77206349 6.36747168 0.01632746 12.38733505 8.76599642 0.02289156 5.45893384 6.36640207 0.01561712 8.23095216 1.56247606 0.02637669 6.84660484 3.96366244 0.01996743 5.46004138 1.56318417 0.02548419 4.07347768 3.96403815 0.01614123 12.38785819 7.16123693 2.31733748 11.00365668 4.75785995 2.31685666 9.61829940 7.16458076 2.31387065 13.77430005 4.76053369 2.30808428 11.00346775 9.56087554 2.32342425 4.07742118 2.36146080 2.31908876 8.23503993 9.56624434 2.31399616 12.39373066 2.35807395 2.32228133 8.23239384 4.76047138 2.31119551 6.84400867 7.16170193 2.31286108 5.45892387 4.75935942 2.30677489 15.16033833 7.15918748 2.31633604 9.61931886 2.35573991 2.32105125 13.77345677 9.56079460 2.32615140 6.84566895 2.35901029 2.32139523 16.54741262 9.55530483 2.33408706 5.46095311 3.15333454 4.57239007 4.06974826 5.55345218 4.55361785 2.68520228 3.15308375 4.57472240 12.38430524 5.55105698 4.56821001 6.84631759 0.75662276 4.58621379 11.00234764 7.95723492 4.58007879 4.07323866 0.75864571 4.58140968 13.77394520 7.96171134 4.57640715 9.62137941 5.55392035 4.56580272 8.24028250 3.15184659 4.57049411 6.84641509 5.55604843 4.55638045 11.00527920 3.14702345 4.57855673 8.23129600 7.96977702 4.56296343 1.30082959 0.75519117 4.58549677 5.45947083 7.95128811 4.58927765 9.61864345 0.75275968 4.58989938 6.84906142 3.93899753 6.84405802 5.45633780 1.54507030 6.88452774 4.05393270 3.94088328 6.84224515 8.23115694 1.54892464 6.88853204 5.45475059 6.34821896 6.84844116 15.15420317 8.75442638 6.89122549 13.75423348 6.35981167 6.84173935 12.38473224 8.75566737 6.88574853 2.68024201 1.54552646 6.88473256 12.37840413 3.95009134 6.87674751 10.99874320 1.54938100 6.89126616 9.62156218 3.94742432 6.87407585 9.61650166 8.75734342 6.87901970 8.24268696 6.36736779 6.83251608 6.84704642 8.75703252 6.88298884 11.00241439 6.35474071 6.87638087 8.34537254 3.67359830 9.76492334 8.25058486 5.45388396 8.80228038 5.54696953 4.88512351 9.57062342 4.71398210 6.16663183 9.55567857 7.60014989 5.04268434 9.47301196 4.70545908 5.25294330 9.23133163 8.56274789 3.28160127 10.63734636 6.36440371 4.50345822 11.51084083 7.80304875 4.51849567 11.35300866 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4612 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227267E+04 (-0.2538547E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.949924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847076 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404331.26715932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77934058 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00244892 eigenvalues EBANDS = 2474.98487260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.26730143 eV energy without entropy = 4227.26975035 energy(sigma->0) = 4227.26811773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4330037E+04 (-0.3927045E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.949924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847076 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404331.26715932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77934058 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00016231 eigenvalues EBANDS = -1855.05430575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.76926569 eV energy without entropy = -102.76942800 energy(sigma->0) = -102.76931979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3228985E+03 (-0.3023481E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.949924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847076 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404331.26715932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77934058 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00998749 eigenvalues EBANDS = -2177.96261281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.66774757 eV energy without entropy = -425.67773506 energy(sigma->0) = -425.67107674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8681928E+01 (-0.8567718E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.949924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847076 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404331.26715932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77934058 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01043315 eigenvalues EBANDS = -2186.64498667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.34967577 eV energy without entropy = -434.36010892 energy(sigma->0) = -434.35315348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.2961396E+00 (-0.2953818E+00) number of electron 674.0000009 magnetization 69.8668215 augmentation part 188.3127665 magnetization 53.6753588 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14380.949924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98241E+01 rms(broyden)= 0.98237E+01 rms(prec ) = 0.99008E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847076 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404331.26715932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77934058 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01048752 eigenvalues EBANDS = -2186.94118066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.64581538 eV energy without entropy = -434.65630291 energy(sigma->0) = -434.64931122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4743571E+02 (-0.1106931E+02) number of electron 674.0000010 magnetization 67.4309735 augmentation part 199.4987217 magnetization 49.7200195 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.800407 electrons x Angstroem Tr[quadrupol] -14368.359823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018742 eV added-field ion interaction 6.847642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73799E+01 rms(broyden)= 0.73794E+01 rms(prec ) = 0.79647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 0.8397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.48121497 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403504.30057310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.78241147 PAW double counting = 51945.95969895 -50237.78374709 entropy T*S EENTRO = 0.00454008 eigenvalues EBANDS = -2888.61595400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.21010670 eV energy without entropy = -387.21464678 energy(sigma->0) = -387.21162006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.4055663E+03 (-0.4190210E+02) number of electron 674.0000008 magnetization 66.0747604 augmentation part 181.9745192 magnetization 46.3967305 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.415506 electrons x Angstroem Tr[quadrupol] -14385.169682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.204092 eV added-field ion interaction -112.310115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15387E+02 rms(broyden)= 0.15387E+02 rms(prec ) = 0.20474E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5541 0.9791 0.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1240.13810707 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404260.06280549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.84728387 PAW double counting = 55454.23091293 -53775.89676504 entropy T*S EENTRO = -0.00904227 eigenvalues EBANDS = -2378.28640110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -792.77640800 eV energy without entropy = -792.76736573 energy(sigma->0) = -792.77339391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9923 total energy-change (2. order) : 0.3051839E+03 (-0.9582110E+01) number of electron 674.0000010 magnetization 63.0313283 augmentation part 195.3382654 magnetization 51.6502866 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.221780 electrons x Angstroem Tr[quadrupol] -14384.454306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043670 eV added-field ion interaction 32.324474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88013E+01 rms(broyden)= 0.88010E+01 rms(prec ) = 0.98535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6033 1.3277 0.3284 0.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.93311830 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404099.59902513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.21117829 PAW double counting = 57261.90237497 -55606.01481755 entropy T*S EENTRO = 0.00764510 eigenvalues EBANDS = -2356.29526904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -487.59249305 eV energy without entropy = -487.60013814 energy(sigma->0) = -487.59504141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) : 0.5067067E+02 (-0.6903705E+01) number of electron 674.0000009 magnetization 60.3842993 augmentation part 199.3971608 magnetization 50.2512280 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.100074 electrons x Angstroem Tr[quadrupol] -14363.548571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035403 eV added-field ion interaction -35.668911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65016E+01 rms(broyden)= 0.65014E+01 rms(prec ) = 0.90352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6968 1.6829 0.6455 0.3415 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.94800047 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403447.43908190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08651145 PAW double counting = 60127.82342171 -58503.73199999 entropy T*S EENTRO = 0.00323327 eigenvalues EBANDS = -2862.87421406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.92182701 eV energy without entropy = -436.92506028 energy(sigma->0) = -436.92290477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.6907749E+02 (-0.3215908E+01) number of electron 674.0000010 magnetization 58.1964875 augmentation part 200.1711701 magnetization 41.5673500 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.032851 electrons x Angstroem Tr[quadrupol] -14390.972249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031209 eV added-field ion interaction -33.489268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21348E+01 rms(broyden)= 0.21344E+01 rms(prec ) = 0.22405E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 1.9489 0.5931 0.5931 0.3270 0.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.13183852 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404077.77968243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31691461 PAW double counting = 60641.19239144 -59013.98227143 entropy T*S EENTRO = -0.01171321 eigenvalues EBANDS = -2172.97411295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.84433342 eV energy without entropy = -367.83262021 energy(sigma->0) = -367.84042902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10126 total energy-change (2. order) :-0.4772086E+01 (-0.1424098E+01) number of electron 674.0000010 magnetization 56.9365307 augmentation part 201.2921430 magnetization 41.7372917 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.307511 electrons x Angstroem Tr[quadrupol] -14385.525485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002766 eV added-field ion interaction -9.970753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23292E+01 rms(broyden)= 0.23289E+01 rms(prec ) = 0.24667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 2.0731 0.5450 0.5450 0.1179 0.4958 0.3083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.67879568 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403923.46728659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.34826386 PAW double counting = 61408.00299774 -59788.02745101 entropy T*S EENTRO = 0.00108100 eigenvalues EBANDS = -2345.41512250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.61641979 eV energy without entropy = -372.61750079 energy(sigma->0) = -372.61678013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10290 total energy-change (2. order) : 0.1357024E+01 (-0.3937061E+00) number of electron 674.0000010 magnetization 54.8334628 augmentation part 201.2788583 magnetization 37.3913600 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.204732 electrons x Angstroem Tr[quadrupol] -14386.052292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001226 eV added-field ion interaction 7.859915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17155E+01 rms(broyden)= 0.17154E+01 rms(prec ) = 0.21208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 2.1797 0.6653 0.6653 0.6490 0.1178 0.3081 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.51100333 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403930.97093237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.24068878 PAW double counting = 61659.35167037 -60040.77075143 entropy T*S EENTRO = 0.00386052 eigenvalues EBANDS = -2353.88723685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.25939562 eV energy without entropy = -371.26325614 energy(sigma->0) = -371.26068246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.5087125E+01 (-0.2838513E+00) number of electron 674.0000010 magnetization 53.2965914 augmentation part 200.9020025 magnetization 37.6959430 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.328540 electrons x Angstroem Tr[quadrupol] -14382.258536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003158 eV added-field ion interaction 9.672383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15215E+01 rms(broyden)= 0.15214E+01 rms(prec ) = 0.16482E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 2.0823 0.8049 0.8049 0.5566 0.5566 0.1178 0.2873 0.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32153947 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403891.05007952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.42528504 PAW double counting = 61965.15901308 -60348.49481822 entropy T*S EENTRO = -0.00679448 eigenvalues EBANDS = -2394.96296844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.34652105 eV energy without entropy = -376.33972657 energy(sigma->0) = -376.34425622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) :-0.2889019E+01 (-0.1665933E+00) number of electron 674.0000010 magnetization 52.2611393 augmentation part 200.6945125 magnetization 36.0740724 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.208947 electrons x Angstroem Tr[quadrupol] -14380.685752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction 4.281257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13528E+01 rms(broyden)= 0.13527E+01 rms(prec ) = 0.15830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6564 1.9505 0.9707 0.9707 0.5492 0.5492 0.1178 0.2721 0.2721 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.93229458 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403874.21103009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.78693130 PAW double counting = 61853.89900872 -60234.87420948 entropy T*S EENTRO = -0.00229330 eigenvalues EBANDS = -2410.02854377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.23554002 eV energy without entropy = -379.23324672 energy(sigma->0) = -379.23477559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.2518562E+01 (-0.9818598E-01) number of electron 674.0000010 magnetization 49.7958371 augmentation part 200.5405863 magnetization 33.6738086 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.088095 electrons x Angstroem Tr[quadrupol] -14381.181547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 4.170631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11442E+01 rms(broyden)= 0.11442E+01 rms(prec ) = 0.13687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6848 1.7308 1.2964 1.2964 0.5163 0.5163 0.5048 0.1178 0.3277 0.3277 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.82271882 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403888.67096563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.21632546 PAW double counting = 61688.19703999 -60066.65600671 entropy T*S EENTRO = -0.00238833 eigenvalues EBANDS = -2398.92312729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.75410167 eV energy without entropy = -381.75171334 energy(sigma->0) = -381.75330556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11433 total energy-change (2. order) :-0.6247350E+01 (-0.2280242E+00) number of electron 674.0000010 magnetization 47.6726706 augmentation part 200.2497164 magnetization 32.5746195 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.219492 electrons x Angstroem Tr[quadrupol] -14381.568609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001409 eV added-field ion interaction 5.807063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10284E+01 rms(broyden)= 0.10284E+01 rms(prec ) = 0.11289E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.8714 1.8714 0.9869 0.5728 0.5728 0.6809 0.1178 0.3069 0.3069 0.3116 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.45796811 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403912.85432131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.06032940 PAW double counting = 61658.43631261 -60035.87127746 entropy T*S EENTRO = 0.00221398 eigenvalues EBANDS = -2379.49497862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.00145126 eV energy without entropy = -388.00366524 energy(sigma->0) = -388.00218926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.3292708E+01 (-0.8614166E-01) number of electron 674.0000010 magnetization 46.3100515 augmentation part 200.2063774 magnetization 31.5689174 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.284350 electrons x Angstroem Tr[quadrupol] -14381.790635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002365 eV added-field ion interaction 14.310138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71159E+00 rms(broyden)= 0.71157E+00 rms(prec ) = 0.76078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 1.9551 1.9551 0.8362 0.8362 0.6092 0.6092 0.1178 0.4397 0.3100 0.3016 0.3016 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.96008703 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403912.76697874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.34527229 PAW double counting = 61680.35952315 -60058.14503541 entropy T*S EENTRO = 0.00155254 eigenvalues EBANDS = -2388.31088212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.29415923 eV energy without entropy = -391.29571177 energy(sigma->0) = -391.29467675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.2158796E+01 (-0.2489264E-01) number of electron 674.0000010 magnetization 43.8062625 augmentation part 200.2593690 magnetization 29.4625164 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.283118 electrons x Angstroem Tr[quadrupol] -14381.541137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002345 eV added-field ion interaction 16.782255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67057E+00 rms(broyden)= 0.67056E+00 rms(prec ) = 0.71949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7370 2.0767 2.0767 0.8986 0.8986 0.5967 0.5967 0.6141 0.6141 0.1178 0.3157 0.3157 0.2522 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.43222473 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403902.58914074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.61620259 PAW double counting = 61648.83437585 -60026.67829564 entropy T*S EENTRO = -0.00407406 eigenvalues EBANDS = -2401.32655039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.45295563 eV energy without entropy = -393.44888157 energy(sigma->0) = -393.45159761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.2965770E+01 (-0.6176352E-01) number of electron 674.0000010 magnetization 39.7234455 augmentation part 200.3196785 magnetization 26.3242325 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.289873 electrons x Angstroem Tr[quadrupol] -14381.308580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002458 eV added-field ion interaction 16.317813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65794E+00 rms(broyden)= 0.65794E+00 rms(prec ) = 0.70209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7856 2.6942 1.9085 1.2094 1.2094 0.5798 0.5798 0.6578 0.6578 0.1178 0.3161 0.3161 0.2866 0.2594 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.96766923 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403896.01403744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.53041031 PAW double counting = 61598.73228025 -59976.47168270 entropy T*S EENTRO = -0.01349941 eigenvalues EBANDS = -2408.41216757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.41872530 eV energy without entropy = -396.40522589 energy(sigma->0) = -396.41422549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12462 total energy-change (2. order) :-0.3994666E+01 (-0.1385171E+00) number of electron 674.0000010 magnetization 37.2699170 augmentation part 200.3307424 magnetization 25.4006930 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.282933 electrons x Angstroem Tr[quadrupol] -14381.622925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002342 eV added-field ion interaction 15.927156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60474E+00 rms(broyden)= 0.60473E+00 rms(prec ) = 0.62921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7906 2.9646 1.9397 1.3492 1.3492 0.5843 0.5843 0.6533 0.6533 0.1178 0.3333 0.3123 0.3123 0.2750 0.2061 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.57712899 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403902.64985580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.80385548 PAW double counting = 61526.72399420 -59904.03132962 entropy T*S EENTRO = -0.01557015 eigenvalues EBANDS = -2403.08391594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.41339081 eV energy without entropy = -400.39782066 energy(sigma->0) = -400.40820076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.2385722E+01 (-0.4847025E-01) number of electron 674.0000010 magnetization 32.5575086 augmentation part 200.2655561 magnetization 21.5111793 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.258796 electrons x Angstroem Tr[quadrupol] -14382.032529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001959 eV added-field ion interaction 13.796234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48807E+00 rms(broyden)= 0.48807E+00 rms(prec ) = 0.49352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 3.5952 2.1871 1.5441 1.5441 0.5944 0.5944 0.6781 0.6781 0.4969 0.1178 0.3467 0.3134 0.3134 0.2530 0.2076 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.44658948 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403913.40185400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.99524173 PAW double counting = 61477.42384538 -59854.28163224 entropy T*S EENTRO = -0.01624051 eigenvalues EBANDS = -2391.22736498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.79911312 eV energy without entropy = -402.78287261 energy(sigma->0) = -402.79369961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12694 total energy-change (2. order) :-0.4425394E+01 (-0.1308818E+00) number of electron 674.0000010 magnetization 27.2905956 augmentation part 200.0805792 magnetization 17.8773471 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.154305 electrons x Angstroem Tr[quadrupol] -14383.139007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction 7.305153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42110E+00 rms(broyden)= 0.42109E+00 rms(prec ) = 0.42773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 5.0011 2.2516 1.6117 1.6117 0.7404 0.7404 0.5910 0.5910 0.5548 0.5548 0.1178 0.3129 0.3129 0.3041 0.2590 0.2063 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95677107 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403938.46359931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48504019 PAW double counting = 61367.73227775 -59743.64259159 entropy T*S EENTRO = -0.01341174 eigenvalues EBANDS = -2361.54129524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.22450685 eV energy without entropy = -407.21109511 energy(sigma->0) = -407.22003627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13083 total energy-change (2. order) :-0.3337462E+01 (-0.1362269E+00) number of electron 674.0000010 magnetization 23.2067269 augmentation part 199.9694247 magnetization 15.9351121 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.004126 electrons x Angstroem Tr[quadrupol] -14384.445622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.170733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47749E+00 rms(broyden)= 0.47747E+00 rms(prec ) = 0.49556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 5.6978 2.2776 1.6552 1.6552 0.8128 0.8128 0.5878 0.5878 0.5923 0.5923 0.1178 0.3109 0.3109 0.3118 0.2611 0.2277 0.2080 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48158116 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403957.93993453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79471556 PAW double counting = 61270.92168464 -59646.48411584 entropy T*S EENTRO = -0.02577711 eigenvalues EBANDS = -2335.57242512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56196922 eV energy without entropy = -410.53619211 energy(sigma->0) = -410.55337685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12117 total energy-change (2. order) :-0.1394864E+01 (-0.6515926E-01) number of electron 674.0000010 magnetization 22.0180789 augmentation part 199.9527880 magnetization 16.6994485 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.163003 electrons x Angstroem Tr[quadrupol] -14385.857041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction -5.285241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53122E+00 rms(broyden)= 0.53121E+00 rms(prec ) = 0.55092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9062 5.6547 2.2679 1.6484 1.6484 0.8087 0.8087 0.5882 0.5882 0.5940 0.5940 0.1178 0.3111 0.3111 0.3132 0.2607 0.2342 0.2074 0.1959 0.0646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.36629677 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403971.75576206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60701465 PAW double counting = 61214.19479491 -59589.93664136 entropy T*S EENTRO = -0.02959510 eigenvalues EBANDS = -2316.66524273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.95683290 eV energy without entropy = -411.92723779 energy(sigma->0) = -411.94696786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.3453473E+00 (-0.5953621E-02) number of electron 674.0000010 magnetization 22.4846678 augmentation part 199.9404493 magnetization 17.7585890 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.213259 electrons x Angstroem Tr[quadrupol] -14386.439533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001330 eV added-field ion interaction -5.642160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51582E+00 rms(broyden)= 0.51582E+00 rms(prec ) = 0.52885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8853 5.5686 2.2419 1.6307 1.6307 0.4889 0.8123 0.8123 0.5883 0.5883 0.6014 0.6014 0.1178 0.3108 0.3108 0.3156 0.2654 0.2483 0.2078 0.1974 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.00882417 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403977.74835393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28728428 PAW double counting = 61196.97994911 -59572.73050320 entropy T*S EENTRO = -0.02760714 eigenvalues EBANDS = -2310.33407552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.30218022 eV energy without entropy = -412.27457308 energy(sigma->0) = -412.29297784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) : 0.4881569E-01 (-0.1023985E-02) number of electron 674.0000010 magnetization 24.1998450 augmentation part 199.9485799 magnetization 19.2209007 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.194486 electrons x Angstroem Tr[quadrupol] -14386.204270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001107 eV added-field ion interaction -5.725777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51155E+00 rms(broyden)= 0.51155E+00 rms(prec ) = 0.52566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8792 5.5087 2.2387 1.6205 1.6205 1.0317 0.8259 0.8259 0.5874 0.5874 0.5998 0.5998 0.1178 0.3076 0.3076 0.3089 0.2649 0.2606 0.2606 0.2048 0.1917 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.92543102 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403975.34868971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32683509 PAW double counting = 61204.44688272 -59580.21432124 entropy T*S EENTRO = -0.02912143 eigenvalues EBANDS = -2312.62268300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.25336453 eV energy without entropy = -412.22424310 energy(sigma->0) = -412.24365738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) : 0.2920193E+00 (-0.3999334E-02) number of electron 674.0000010 magnetization 29.2968543 augmentation part 199.9665350 magnetization 23.2574980 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.139541 electrons x Angstroem Tr[quadrupol] -14385.620638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction -4.108148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46869E+00 rms(broyden)= 0.46869E+00 rms(prec ) = 0.47816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 5.9920 3.8148 2.3175 1.6310 1.6310 0.9545 0.9545 0.5883 0.5883 0.6654 0.6654 0.5365 0.4542 0.1178 0.3138 0.3138 0.3119 0.2595 0.2515 0.2067 0.1960 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.54359682 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403969.14953469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63622683 PAW double counting = 61222.49332059 -59598.20529789 entropy T*S EENTRO = -0.03128404 eigenvalues EBANDS = -2320.51067484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.96134521 eV energy without entropy = -411.93006118 energy(sigma->0) = -411.95091720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14531 total energy-change (2. order) : 0.4194298E+00 (-0.2421113E-01) number of electron 674.0000010 magnetization 33.2208390 augmentation part 199.9370792 magnetization 24.4185390 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.037173 electrons x Angstroem Tr[quadrupol] -14384.565578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.094395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50632E+00 rms(broyden)= 0.50630E+00 rms(prec ) = 0.51951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 6.2465 6.0296 2.3595 1.6327 1.6327 0.9905 0.9905 0.5888 0.5888 0.6722 0.6722 0.5534 0.5534 0.1178 0.3136 0.3136 0.3175 0.2818 0.2552 0.2488 0.2066 0.1959 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55787963 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403962.03500443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53222355 PAW double counting = 61234.69722615 -59609.94804596 entropy T*S EENTRO = -0.01232262 eigenvalues EBANDS = -2331.59617372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.54191537 eV energy without entropy = -411.52959275 energy(sigma->0) = -411.53780783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13690 total energy-change (2. order) : 0.5033448E+00 (-0.1268261E-01) number of electron 674.0000010 magnetization 32.3131911 augmentation part 199.9311922 magnetization 22.3962366 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.008580 electrons x Angstroem Tr[quadrupol] -14383.718029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.227012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64549E+00 rms(broyden)= 0.64548E+00 rms(prec ) = 0.65479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 6.4544 5.0493 2.3499 1.6493 1.6493 0.9911 0.9911 0.5887 0.5887 0.6733 0.6733 0.5411 0.5411 0.1673 0.1178 0.3137 0.3137 0.3168 0.2836 0.2550 0.2490 0.2066 0.1959 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87932453 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403951.22249664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40553765 PAW double counting = 61256.71907087 -59632.02356586 entropy T*S EENTRO = -0.00672598 eigenvalues EBANDS = -2344.05201713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03857053 eV energy without entropy = -411.03184455 energy(sigma->0) = -411.03632853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.4031145E+00 (-0.6695419E-03) number of electron 674.0000010 magnetization 19.3290068 augmentation part 199.9275786 magnetization 9.6076738 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.009972 electrons x Angstroem Tr[quadrupol] -14383.988504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.263816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61776E+00 rms(broyden)= 0.61776E+00 rms(prec ) = 0.62889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0963 9.3666 2.3162 1.9438 1.9438 1.7681 1.7681 0.9805 0.9805 0.5885 0.5885 0.6801 0.6801 0.6037 0.5030 0.1178 0.3412 0.3149 0.3149 0.3078 0.2586 0.2497 0.2066 0.1960 0.2162 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38849583 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403954.55343150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94616003 PAW double counting = 61249.54716871 -59624.83276604 entropy T*S EENTRO = -0.00873698 eigenvalues EBANDS = -2340.19087708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44168501 eV energy without entropy = -411.43294803 energy(sigma->0) = -411.43877269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16980 total energy-change (2. order) :-0.1151798E+01 (-0.7725790E-01) number of electron 674.0000010 magnetization 10.8492739 augmentation part 199.8887052 magnetization 6.4220071 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.364967 electrons x Angstroem Tr[quadrupol] -14388.453100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003897 eV added-field ion interaction -4.211286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59661E+00 rms(broyden)= 0.59657E+00 rms(prec ) = 0.60478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2665 13.3874 2.3614 2.3614 2.2448 1.8679 1.8679 1.0011 1.0011 0.7061 0.7061 0.5880 0.5880 0.6012 0.6012 0.1178 0.3775 0.3137 0.3137 0.3217 0.3217 0.2562 0.2518 0.2066 0.1958 0.1984 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43713235 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404000.55656308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21320739 PAW double counting = 61140.88657788 -59516.33404600 entropy T*S EENTRO = -0.02813755 eigenvalues EBANDS = -2289.47395614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59348313 eV energy without entropy = -412.56534558 energy(sigma->0) = -412.58410395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15782 total energy-change (2. order) :-0.9792496E+00 (-0.2965825E-01) number of electron 674.0000010 magnetization 3.4283300 augmentation part 199.8702940 magnetization 1.9881297 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.553017 electrons x Angstroem Tr[quadrupol] -14390.873782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008947 eV added-field ion interaction -4.731173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50071E+00 rms(broyden)= 0.50069E+00 rms(prec ) = 0.51005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 16.7789 2.4011 2.4011 2.1978 1.8935 1.8935 0.9847 0.9847 0.7390 0.7390 0.5875 0.5875 0.6117 0.6117 0.1178 0.3857 0.3857 0.3131 0.3131 0.3171 0.2596 0.2596 0.2476 0.2066 0.1715 0.1948 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91219510 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404018.30765275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11032171 PAW double counting = 61115.75677806 -59491.72527333 entropy T*S EENTRO = 0.01164000 eigenvalues EBANDS = -2270.59304352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57273270 eV energy without entropy = -413.58437270 energy(sigma->0) = -413.57661270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14982 total energy-change (2. order) :-0.5550405E+00 (-0.1633642E-01) number of electron 674.0000010 magnetization 2.9457714 augmentation part 199.9249234 magnetization 2.3630237 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.624077 electrons x Angstroem Tr[quadrupol] -14391.373907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011394 eV added-field ion interaction -29.545143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29152E+00 rms(broyden)= 0.29151E+00 rms(prec ) = 0.30163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 17.0018 2.3932 2.3932 2.1768 1.8966 1.8966 0.9598 0.9598 0.7533 0.7533 0.5872 0.5872 0.6118 0.6118 0.1178 0.3827 0.3827 0.3129 0.3129 0.3171 0.2539 0.2539 0.2224 0.2224 0.1717 0.2067 0.1952 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.09577742 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404027.55315175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44052598 PAW double counting = 61096.04068831 -59472.42007455 entropy T*S EENTRO = 0.00289885 eigenvalues EBANDS = -2235.99673944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12777315 eV energy without entropy = -414.13067200 energy(sigma->0) = -414.12873943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10575 total energy-change (2. order) :-0.1035398E+00 (-0.6336841E-03) number of electron 674.0000010 magnetization 3.8347880 augmentation part 199.9486084 magnetization 3.4067378 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.602172 electrons x Angstroem Tr[quadrupol] -14390.770482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010608 eV added-field ion interaction -39.287997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26606E+00 rms(broyden)= 0.26606E+00 rms(prec ) = 0.27648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 17.0808 2.5164 2.5164 2.0564 1.9386 1.9386 0.8090 0.8090 0.8794 0.8794 0.5893 0.5893 0.6656 0.6656 0.6111 0.6111 0.1178 0.4067 0.3135 0.3135 0.3274 0.3128 0.2576 0.2522 0.2351 0.2066 0.1716 0.1958 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.35371003 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404023.00681440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30412447 PAW double counting = 61105.93175728 -59482.48419083 entropy T*S EENTRO = 0.00122933 eigenvalues EBANDS = -2230.59343089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23131298 eV energy without entropy = -414.23254231 energy(sigma->0) = -414.23172276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.2420170E+00 (-0.1369263E-02) number of electron 674.0000010 magnetization 4.0349345 augmentation part 199.9787711 magnetization 3.4728142 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.575430 electrons x Angstroem Tr[quadrupol] -14389.963544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009687 eV added-field ion interaction -42.693857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24994E+00 rms(broyden)= 0.24994E+00 rms(prec ) = 0.26397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 19.4988 2.6838 2.6838 2.1477 2.1477 1.6464 1.1169 1.1169 1.0368 1.0368 0.5882 0.5882 0.6767 0.6767 0.5788 0.5788 0.1178 0.3977 0.3529 0.3133 0.3133 0.3139 0.2710 0.2575 0.2493 0.2066 0.1951 0.1951 0.1716 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.94877096 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -404009.81159643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01513766 PAW double counting = 61139.91804309 -59516.82290139 entropy T*S EENTRO = 0.00281532 eigenvalues EBANDS = -2239.98590127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47333003 eV energy without entropy = -414.47614536 energy(sigma->0) = -414.47426847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12932 total energy-change (2. order) :-0.3590130E+00 (-0.3437028E-02) number of electron 674.0000010 magnetization 2.7497156 augmentation part 200.0417661 magnetization 2.1756249 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.542680 electrons x Angstroem Tr[quadrupol] -14389.124514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008616 eV added-field ion interaction -41.883134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19879E+00 rms(broyden)= 0.19878E+00 rms(prec ) = 0.22563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 21.5474 2.5178 2.5178 2.2795 2.2795 1.5834 1.1352 1.1352 1.1267 1.1267 0.5881 0.5881 0.6731 0.6731 0.5265 0.5265 0.5308 0.1178 0.4023 0.3137 0.3137 0.3187 0.3187 0.2599 0.2599 0.2482 0.2066 0.1957 0.1943 0.1716 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.76056553 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403982.19063180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49242238 PAW double counting = 61200.36558762 -59578.03544607 entropy T*S EENTRO = 0.00302991 eigenvalues EBANDS = -2267.49017260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83234300 eV energy without entropy = -414.83537290 energy(sigma->0) = -414.83335297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) :-0.8339749E-01 (-0.1354290E-02) number of electron 674.0000010 magnetization 1.6327311 augmentation part 200.0640166 magnetization 1.3098217 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.528882 electrons x Angstroem Tr[quadrupol] -14389.238644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008183 eV added-field ion interaction -40.818187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14869E+00 rms(broyden)= 0.14869E+00 rms(prec ) = 0.16000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 23.3637 2.3597 2.3597 2.4144 2.4144 1.4916 1.2601 1.2601 1.2408 1.2408 0.7231 0.7231 0.5879 0.5879 0.6277 0.6056 0.6056 0.1178 0.3778 0.3778 0.3128 0.3128 0.3239 0.2966 0.2571 0.2532 0.2463 0.2066 0.1957 0.1939 0.1716 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.82594500 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403974.57984141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30684770 PAW double counting = 61195.77993406 -59573.59047687 entropy T*S EENTRO = 0.00054379 eigenvalues EBANDS = -2275.92099479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91574049 eV energy without entropy = -414.91628428 energy(sigma->0) = -414.91592175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.2182906E+00 (-0.1591427E-02) number of electron 674.0000010 magnetization 1.4339560 augmentation part 200.1119682 magnetization 1.3459770 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.476544 electrons x Angstroem Tr[quadrupol] -14389.003888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006644 eV added-field ion interaction -33.935171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12193E+00 rms(broyden)= 0.12193E+00 rms(prec ) = 0.14279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 23.4738 2.4879 2.4879 2.3218 2.3218 1.5112 1.4022 1.4022 1.1464 1.1464 0.7739 0.7739 0.5879 0.5879 0.6244 0.6244 0.5793 0.4276 0.4276 0.1178 0.3484 0.3134 0.3134 0.3145 0.2923 0.2574 0.2518 0.2436 0.2066 0.1958 0.1939 0.1716 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.71049971 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403951.73635556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91244802 PAW double counting = 61196.15198651 -59574.25045423 entropy T*S EENTRO = -0.00135783 eigenvalues EBANDS = -2305.18309975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13403109 eV energy without entropy = -415.13267327 energy(sigma->0) = -415.13357848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.1037366E+00 (-0.7432949E-03) number of electron 674.0000010 magnetization 1.7178506 augmentation part 200.1319068 magnetization 1.6698912 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.443369 electrons x Angstroem Tr[quadrupol] -14388.538417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005751 eV added-field ion interaction -30.249961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79689E-01 rms(broyden)= 0.79686E-01 rms(prec ) = 0.87866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 23.3461 2.5213 2.5213 2.2770 2.2770 1.8105 1.5060 1.5060 1.0109 1.0109 0.8789 0.8789 0.5881 0.5881 0.6587 0.6587 0.5590 0.5590 0.1178 0.3991 0.3991 0.3134 0.3134 0.3341 0.3075 0.2802 0.2570 0.2511 0.2423 0.2066 0.1958 0.1938 0.1716 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.39660255 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403934.22024875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71639947 PAW double counting = 61205.22160916 -59583.48360849 entropy T*S EENTRO = -0.00192341 eigenvalues EBANDS = -2326.12890027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23776772 eV energy without entropy = -415.23584431 energy(sigma->0) = -415.23712658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11554 total energy-change (2. order) :-0.1536217E+00 (-0.9494226E-03) number of electron 674.0000010 magnetization 1.8447099 augmentation part 200.1452238 magnetization 1.7298746 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.393129 electrons x Angstroem Tr[quadrupol] -14387.672631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004521 eV added-field ion interaction -25.649246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71223E-01 rms(broyden)= 0.71220E-01 rms(prec ) = 0.75344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 23.3940 2.6270 2.6270 2.2432 2.2432 2.1991 1.5001 1.5001 1.0330 1.0330 0.8929 0.8929 0.6930 0.6930 0.5881 0.5881 0.5698 0.5698 0.4093 0.4093 0.1178 0.3692 0.3134 0.3134 0.3131 0.3031 0.2589 0.2589 0.2489 0.2355 0.2066 0.1958 0.1938 0.1716 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.99854710 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403908.89170009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48598204 PAW double counting = 61210.16024862 -59588.43680696 entropy T*S EENTRO = -0.00227559 eigenvalues EBANDS = -2355.96768655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39138940 eV energy without entropy = -415.38911381 energy(sigma->0) = -415.39063087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11449 total energy-change (2. order) :-0.7906478E-01 (-0.8206602E-03) number of electron 674.0000010 magnetization 1.6404704 augmentation part 200.1547286 magnetization 1.4818823 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.343264 electrons x Angstroem Tr[quadrupol] -14386.869639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003447 eV added-field ion interaction -21.371684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71499E-01 rms(broyden)= 0.71498E-01 rms(prec ) = 0.74767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 23.5143 2.7726 2.7726 2.5972 2.2533 2.2533 1.4778 1.4778 1.0718 1.0718 0.8857 0.8857 0.7330 0.7330 0.5880 0.5880 0.5495 0.5495 0.5540 0.4146 0.4146 0.1178 0.3135 0.3135 0.3353 0.3140 0.2833 0.2574 0.2509 0.2414 0.2066 0.1958 0.1939 0.1716 0.1682 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.27718363 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403885.04568485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34167899 PAW double counting = 61207.99209111 -59586.20573061 entropy T*S EENTRO = -0.00167855 eigenvalues EBANDS = -2384.09061593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47045418 eV energy without entropy = -415.46877563 energy(sigma->0) = -415.46989466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11793 total energy-change (2. order) :-0.7060754E-01 (-0.9459665E-03) number of electron 674.0000010 magnetization 1.2393935 augmentation part 200.1700277 magnetization 1.0918681 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.288821 electrons x Angstroem Tr[quadrupol] -14386.013193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002440 eV added-field ion interaction -17.120354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60362E-01 rms(broyden)= 0.60359E-01 rms(prec ) = 0.63558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 23.4725 3.0237 2.9542 2.9542 2.2659 2.2659 1.4882 1.4882 1.0896 1.0896 1.1144 0.7860 0.7860 0.5880 0.5880 0.6834 0.5906 0.5906 0.5739 0.5739 0.1178 0.3784 0.3784 0.3131 0.3131 0.3227 0.2983 0.2730 0.2567 0.2515 0.2414 0.2066 0.1958 0.1938 0.1716 0.1683 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.52952005 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403858.77029102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18997927 PAW double counting = 61206.80779205 -59584.99871482 entropy T*S EENTRO = -0.00167472 eigenvalues EBANDS = -2414.55997456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54106172 eV energy without entropy = -415.53938699 energy(sigma->0) = -415.54050348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12815 total energy-change (2. order) :-0.1242284E+00 (-0.1963128E-02) number of electron 674.0000010 magnetization 1.0990343 augmentation part 200.2000048 magnetization 0.9788890 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.209425 electrons x Angstroem Tr[quadrupol] -14384.623125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001283 eV added-field ion interaction -11.164339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51087E-01 rms(broyden)= 0.51082E-01 rms(prec ) = 0.53617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 23.1884 4.9801 2.7028 2.7028 2.2605 2.2605 1.5879 1.4115 1.4115 1.0992 1.0992 0.8443 0.8443 0.5880 0.5880 0.6809 0.6809 0.6558 0.5886 0.5886 0.1178 0.4025 0.4025 0.3512 0.3136 0.3136 0.3129 0.2959 0.2619 0.2578 0.2511 0.2408 0.2066 0.1958 0.1938 0.1716 0.1683 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.48669282 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403818.44531780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93533913 PAW double counting = 61217.46544527 -59595.76138232 entropy T*S EENTRO = -0.00209323 eigenvalues EBANDS = -2460.60627602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66529012 eV energy without entropy = -415.66319689 energy(sigma->0) = -415.66459238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12158 total energy-change (2. order) :-0.8399655E-01 (-0.1170556E-02) number of electron 674.0000010 magnetization 1.0224548 augmentation part 200.2170557 magnetization 0.8853746 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.154615 electrons x Angstroem Tr[quadrupol] -14383.469415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000699 eV added-field ion interaction -7.781112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55564E-01 rms(broyden)= 0.55561E-01 rms(prec ) = 0.60067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 23.0393 6.4413 2.6135 2.6135 2.2689 2.2689 1.9579 1.3984 1.3984 1.0764 1.0764 0.8698 0.8698 0.5880 0.5880 0.7155 0.7155 0.6280 0.5931 0.5931 0.4304 0.4304 0.1178 0.3664 0.3134 0.3134 0.3156 0.3156 0.2868 0.2602 0.2571 0.2510 0.2400 0.2066 0.1958 0.1938 0.1716 0.1683 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.87050370 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403789.49042670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78336119 PAW double counting = 61228.57261190 -59606.91213267 entropy T*S EENTRO = -0.00172777 eigenvalues EBANDS = -2492.83377835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74928668 eV energy without entropy = -415.74755891 energy(sigma->0) = -415.74871075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.6457421E-01 (-0.5167331E-03) number of electron 674.0000010 magnetization 0.6177457 augmentation part 200.2207302 magnetization 0.4646745 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.129283 electrons x Angstroem Tr[quadrupol] -14382.827956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction -5.349064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45297E-01 rms(broyden)= 0.45296E-01 rms(prec ) = 0.47384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 23.2860 7.8706 2.2914 2.2914 2.5360 2.5360 2.3546 1.4385 1.4385 1.0737 1.0737 0.9496 0.9496 0.7508 0.7508 0.5880 0.5880 0.6459 0.6459 0.5808 0.5808 0.4161 0.4161 0.1178 0.3589 0.3135 0.3135 0.3155 0.3010 0.2781 0.2574 0.2519 0.2501 0.2405 0.2066 0.1958 0.1938 0.1716 0.1683 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30276135 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403774.47869725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69803015 PAW double counting = 61234.70061888 -59613.02774162 entropy T*S EENTRO = -0.00136878 eigenvalues EBANDS = -2510.26976564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81386089 eV energy without entropy = -415.81249211 energy(sigma->0) = -415.81340463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11457 total energy-change (2. order) :-0.9555403E-01 (-0.4732465E-03) number of electron 674.0000010 magnetization 0.1568001 augmentation part 200.2167191 magnetization 0.0607095 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.126494 electrons x Angstroem Tr[quadrupol] -14382.492292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction -4.856261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31223E-01 rms(broyden)= 0.31223E-01 rms(prec ) = 0.32997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 23.6404 8.5016 2.6074 2.6074 2.5011 2.2932 2.2932 1.4513 1.4513 1.0690 1.0690 1.0848 1.0848 0.7469 0.7469 0.5880 0.5880 0.6818 0.6818 0.5780 0.5780 0.1178 0.4377 0.4078 0.4078 0.3466 0.3134 0.3134 0.3179 0.2978 0.2730 0.2570 0.2516 0.2478 0.2401 0.2066 0.1958 0.1938 0.1716 0.1683 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79558523 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403768.15219264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60240422 PAW double counting = 61237.32790952 -59615.64814802 entropy T*S EENTRO = -0.00158425 eigenvalues EBANDS = -2517.09569100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90941491 eV energy without entropy = -415.90783067 energy(sigma->0) = -415.90888683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.3977080E-01 (-0.2053085E-03) number of electron 674.0000010 magnetization 0.0020082 augmentation part 200.2119740 magnetization -0.0091148 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.139665 electrons x Angstroem Tr[quadrupol] -14382.419148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000571 eV added-field ion interaction -5.361938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21099E-01 rms(broyden)= 0.21099E-01 rms(prec ) = 0.22840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 23.8273 8.7222 2.7882 2.7882 2.2913 2.2913 2.2991 1.5347 1.4518 1.4518 1.1284 1.0570 1.0570 0.7906 0.7906 0.5880 0.5880 0.6948 0.6948 0.5601 0.5601 0.5485 0.4263 0.4263 0.1178 0.3722 0.3134 0.3134 0.3321 0.3111 0.2983 0.2708 0.2573 0.2513 0.2463 0.2402 0.2066 0.1958 0.1938 0.1716 0.1683 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28980630 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403768.13648301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57074992 PAW double counting = 61236.43861222 -59614.75896493 entropy T*S EENTRO = -0.00182106 eigenvalues EBANDS = -2516.61338717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94918571 eV energy without entropy = -415.94736465 energy(sigma->0) = -415.94857869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10694 total energy-change (2. order) :-0.2177883E-01 (-0.9123329E-04) number of electron 674.0000010 magnetization -0.0519071 augmentation part 200.2063273 magnetization -0.0280728 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.156376 electrons x Angstroem Tr[quadrupol] -14382.495623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000715 eV added-field ion interaction -6.003488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14985E-01 rms(broyden)= 0.14985E-01 rms(prec ) = 0.16177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 23.8431 9.2732 2.9374 2.9374 2.2922 2.2922 2.0980 2.0980 1.4573 1.4573 1.1562 1.0618 1.0618 0.8496 0.8496 0.5880 0.5880 0.7032 0.7032 0.5805 0.5805 0.5704 0.5704 0.1178 0.4130 0.4130 0.3652 0.3134 0.3134 0.3170 0.3170 0.2961 0.2706 0.2572 0.2512 0.2464 0.2401 0.2066 0.1958 0.1938 0.1716 0.1683 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.64811107 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403771.64689471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56691393 PAW double counting = 61232.45269575 -59610.74326982 entropy T*S EENTRO = -0.00174504 eigenvalues EBANDS = -2512.50907774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97096454 eV energy without entropy = -415.96921950 energy(sigma->0) = -415.97038286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.3163292E-01 (-0.7069154E-04) number of electron 674.0000010 magnetization -0.0690962 augmentation part 200.1994893 magnetization -0.0336140 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.170001 electrons x Angstroem Tr[quadrupol] -14382.543593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000845 eV added-field ion interaction -6.526560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11963E-01 rms(broyden)= 0.11962E-01 rms(prec ) = 0.13109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 23.8473 10.2443 3.1087 3.1087 2.2920 2.2920 2.2460 2.2460 1.4503 1.4503 1.2775 1.0628 1.0628 0.9159 0.9159 0.5880 0.5880 0.7063 0.7063 0.6051 0.6051 0.5912 0.5912 0.1178 0.4181 0.4181 0.3824 0.3134 0.3134 0.3409 0.3185 0.3034 0.2928 0.2699 0.2574 0.2511 0.2463 0.2401 0.2066 0.1958 0.1938 0.1716 0.1683 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12490898 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403774.73063088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55356477 PAW double counting = 61230.10063417 -59608.36652960 entropy T*S EENTRO = -0.00173705 eigenvalues EBANDS = -2508.94510988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00259746 eV energy without entropy = -416.00086041 energy(sigma->0) = -416.00201844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.5569016E-01 (-0.6837030E-04) number of electron 674.0000010 magnetization -0.1290909 augmentation part 200.1934431 magnetization -0.0944851 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.181899 electrons x Angstroem Tr[quadrupol] -14382.532601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000968 eV added-field ion interaction -6.983359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90207E-02 rms(broyden)= 0.90194E-02 rms(prec ) = 0.98053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5640 24.2031 10.1668 2.1484 2.1484 2.6374 2.4350 1.8134 1.6760 1.2462 1.2462 1.2675 1.0726 0.8491 0.8491 0.6513 0.6513 0.6489 0.6489 0.5626 0.5414 0.1182 0.3958 0.3665 0.3370 0.3213 0.3213 0.2990 0.2990 0.1685 0.1674 0.1715 0.2051 0.1937 0.1956 0.2752 0.2674 0.2575 0.2504 0.2460 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.66798818 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403776.59014551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51244527 PAW double counting = 61229.80118492 -59608.06439529 entropy T*S EENTRO = -0.00183800 eigenvalues EBANDS = -2506.64582922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05828762 eV energy without entropy = -416.05644962 energy(sigma->0) = -416.05767495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10870 total energy-change (2. order) :-0.1703514E-01 (-0.3195713E-04) number of electron 674.0000010 magnetization -0.0627821 augmentation part 200.1887607 magnetization -0.0202671 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.198838 electrons x Angstroem Tr[quadrupol] -14382.621721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001157 eV added-field ion interaction -8.226895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81739E-02 rms(broyden)= 0.81724E-02 rms(prec ) = 0.94079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5698 24.1072 10.9393 2.8110 2.1637 2.1637 2.4685 1.7369 1.7369 1.6986 1.2162 1.2162 1.0362 0.8601 0.8601 0.6921 0.6921 0.6534 0.6534 0.6330 0.5365 0.3903 0.3903 0.1236 0.3733 0.3310 0.3310 0.3106 0.3106 0.2978 0.1715 0.1684 0.1674 0.2061 0.1935 0.1956 0.2724 0.2577 0.2577 0.2504 0.2461 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.42426320 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403780.89069700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51457866 PAW double counting = 61226.97067839 -59605.21309596 entropy T*S EENTRO = -0.00177714 eigenvalues EBANDS = -2501.14157494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07532276 eV energy without entropy = -416.07354562 energy(sigma->0) = -416.07473038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) :-0.1374102E-01 (-0.1541961E-04) number of electron 674.0000010 magnetization -0.0500906 augmentation part 200.1884506 magnetization -0.0240005 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.203551 electrons x Angstroem Tr[quadrupol] -14382.621080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001212 eV added-field ion interaction -8.421923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64064E-02 rms(broyden)= 0.64060E-02 rms(prec ) = 0.82794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5730 24.0812 11.3232 3.2038 2.1693 2.1693 2.4703 1.9269 1.6021 1.6021 1.2615 1.2615 1.0800 1.0800 0.7683 0.7683 0.6597 0.6597 0.6953 0.6556 0.6556 0.5155 0.1254 0.4107 0.3845 0.3406 0.3406 0.3196 0.3196 0.3004 0.2980 0.1715 0.1684 0.1674 0.2062 0.1935 0.1957 0.2707 0.2574 0.2519 0.2400 0.2475 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22917948 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403781.63140009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50617736 PAW double counting = 61226.38231837 -59604.62526783 entropy T*S EENTRO = -0.00181129 eigenvalues EBANDS = -2500.21056180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08906378 eV energy without entropy = -416.08725248 energy(sigma->0) = -416.08846001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8769 total energy-change (2. order) :-0.5087331E-02 (-0.6675966E-05) number of electron 674.0000010 magnetization -0.0565280 augmentation part 200.1879549 magnetization -0.0361388 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.208588 electrons x Angstroem Tr[quadrupol] -14382.661612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001273 eV added-field ion interaction -8.630327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50655E-02 rms(broyden)= 0.50653E-02 rms(prec ) = 0.64124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5750 24.0943 11.5721 3.6541 2.1651 2.1651 2.4700 2.0373 1.5594 1.5594 1.5279 1.2608 1.2608 1.0769 0.8040 0.8040 0.6570 0.6570 0.6755 0.6755 0.6871 0.5069 0.4443 0.1256 0.3798 0.3798 0.3525 0.1715 0.1684 0.1674 0.2060 0.1934 0.1957 0.3256 0.3256 0.3062 0.3062 0.2956 0.2710 0.2573 0.2519 0.2401 0.2471 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.02071527 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403782.89396792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50485229 PAW double counting = 61225.24041855 -59603.48084039 entropy T*S EENTRO = -0.00184514 eigenvalues EBANDS = -2498.74578579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09415111 eV energy without entropy = -416.09230597 energy(sigma->0) = -416.09353606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8095 total energy-change (2. order) :-0.2411621E-02 (-0.3931975E-05) number of electron 674.0000010 magnetization -0.0435612 augmentation part 200.1879123 magnetization -0.0258301 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.213674 electrons x Angstroem Tr[quadrupol] -14382.715400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001336 eV added-field ion interaction -8.840739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38465E-02 rms(broyden)= 0.38463E-02 rms(prec ) = 0.45576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5713 24.0088 11.8100 3.8950 2.1497 2.1497 2.4647 2.0079 2.0079 1.7216 1.5006 1.1555 1.1555 1.0741 0.8167 0.8167 0.7967 0.6563 0.6563 0.6935 0.6935 0.5653 0.5653 0.1263 0.3901 0.3901 0.3678 0.1715 0.1684 0.1674 0.2062 0.1934 0.1957 0.3465 0.3202 0.3202 0.3072 0.3005 0.2907 0.2707 0.2574 0.2513 0.2401 0.2468 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.81024039 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403784.26727655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50516269 PAW double counting = 61224.21916208 -59602.45795532 entropy T*S EENTRO = -0.00186364 eigenvalues EBANDS = -2497.16633441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09656273 eV energy without entropy = -416.09469909 energy(sigma->0) = -416.09594152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7112 total energy-change (2. order) :-0.7412647E-03 (-0.1831386E-05) number of electron 674.0000010 magnetization -0.0126279 augmentation part 200.1884362 magnetization 0.0001612 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.217385 electrons x Angstroem Tr[quadrupol] -14382.383983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001382 eV added-field ion interaction -16.128814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34031E-02 rms(broyden)= 0.34029E-02 rms(prec ) = 0.42618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 13.3666 10.2081 3.6241 2.3788 2.3788 1.8857 1.8857 1.6490 1.2792 1.2792 0.9908 0.9908 0.8953 0.8953 0.6924 0.6924 0.6138 0.6138 0.5232 0.4891 0.1135 0.4154 0.3776 0.1713 0.1673 0.1679 0.1957 0.1936 0.3380 0.3250 0.3116 0.3116 0.2967 0.2848 0.2704 0.2511 0.2511 0.2421 0.2398 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.52211830 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403784.95858561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50556117 PAW double counting = 61224.01169463 -59602.25089542 entropy T*S EENTRO = -0.00187194 eigenvalues EBANDS = -2489.18762715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09730399 eV energy without entropy = -416.09543205 energy(sigma->0) = -416.09668001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6649 total energy-change (2. order) : 0.3451975E-03 (-0.1373544E-05) number of electron 674.0000010 magnetization -0.0021914 augmentation part 200.1889284 magnetization 0.0040475 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.219108 electrons x Angstroem Tr[quadrupol] -14382.233805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001404 eV added-field ion interaction -19.525334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21050E-02 rms(broyden)= 0.21047E-02 rms(prec ) = 0.29512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 13.3421 10.6208 3.9726 1.9204 1.9204 2.4344 2.4344 1.7105 1.2698 1.2698 1.1720 1.1720 0.8945 0.8945 0.6860 0.6860 0.7356 0.6147 0.5907 0.5185 0.1057 0.4291 0.4001 0.3566 0.1673 0.1680 0.1714 0.1956 0.1935 0.3344 0.3103 0.3103 0.2947 0.2921 0.2758 0.2718 0.2515 0.2515 0.2421 0.2471 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.12557583 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403785.41376480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50776053 PAW double counting = 61224.39536838 -59602.63501095 entropy T*S EENTRO = -0.00184842 eigenvalues EBANDS = -2485.33734140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09695879 eV energy without entropy = -416.09511038 energy(sigma->0) = -416.09634266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6863 total energy-change (2. order) :-0.8158856E-03 (-0.1236800E-05) number of electron 674.0000010 magnetization 0.0040900 augmentation part 200.1887108 magnetization 0.0064405 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.222253 electrons x Angstroem Tr[quadrupol] -14382.232105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001445 eV added-field ion interaction -20.468733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11287E-02 rms(broyden)= 0.11282E-02 rms(prec ) = 0.13729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 13.5490 10.9273 4.1774 2.4638 2.4638 1.9929 1.9929 1.7088 1.3136 1.3136 1.3187 1.1681 0.8958 0.8958 0.7721 0.7031 0.7031 0.6106 0.6069 0.5093 0.4607 0.1034 0.4154 0.3627 0.3627 0.1714 0.1673 0.1680 0.1956 0.1934 0.3339 0.3080 0.3080 0.2960 0.2960 0.2704 0.2704 0.2407 0.2407 0.2518 0.2518 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.18213656 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403786.35177115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50907293 PAW double counting = 61224.28596571 -59602.52479958 entropy T*S EENTRO = -0.00186298 eigenvalues EBANDS = -2483.45881820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09777468 eV energy without entropy = -416.09591171 energy(sigma->0) = -416.09715369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6421 total energy-change (2. order) :-0.2900033E-03 (-0.5108273E-06) number of electron 674.0000010 magnetization 0.0041200 augmentation part 200.1886206 magnetization 0.0045470 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.224168 electrons x Angstroem Tr[quadrupol] -14382.254186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001470 eV added-field ion interaction -20.645096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63571E-03 rms(broyden)= 0.63486E-03 rms(prec ) = 0.72673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 13.5024 11.4658 4.3810 2.4587 2.4587 1.9146 1.9146 1.7098 1.5067 1.5067 1.2840 0.9564 0.9564 0.9814 0.9814 0.6946 0.6946 0.6670 0.6295 0.5554 0.5554 0.1035 0.4334 0.4059 0.3640 0.3380 0.1673 0.1680 0.1714 0.1956 0.1935 0.3138 0.3082 0.2964 0.2964 0.2826 0.2323 0.2718 0.2606 0.2407 0.2520 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.00574846 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403786.97151881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51009092 PAW double counting = 61224.29765961 -59602.53679836 entropy T*S EENTRO = -0.00186072 eigenvalues EBANDS = -2482.66368780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09806468 eV energy without entropy = -416.09620397 energy(sigma->0) = -416.09744444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5250 total energy-change (2. order) :-0.2294244E-03 (-0.2921525E-06) number of electron 674.0000010 magnetization 0.0022105 augmentation part 200.1886147 magnetization 0.0021885 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.225375 electrons x Angstroem Tr[quadrupol] -14382.301650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction -20.083765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46820E-03 rms(broyden)= 0.46715E-03 rms(prec ) = 0.52831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 13.4939 11.6160 4.4683 1.9150 1.9150 2.4419 2.4419 1.7581 1.6369 1.6369 1.1937 1.1313 1.1313 0.8815 0.8815 0.7127 0.7127 0.6886 0.6312 0.5601 0.5601 0.4920 0.1018 0.4335 0.4017 0.3588 0.3371 0.1673 0.1680 0.1714 0.1956 0.1934 0.3111 0.3111 0.2958 0.2944 0.2315 0.2732 0.2732 0.2404 0.2565 0.2521 0.2475 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.56706349 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403787.37074570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51065784 PAW double counting = 61224.24849711 -59602.48746254 entropy T*S EENTRO = -0.00185942 eigenvalues EBANDS = -2482.82674692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09829411 eV energy without entropy = -416.09643469 energy(sigma->0) = -416.09767430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4009 total energy-change (2. order) :-0.1495572E-03 (-0.1316310E-06) number of electron 674.0000010 magnetization 0.0000506 augmentation part 200.1885945 magnetization 0.0002387 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.225882 electrons x Angstroem Tr[quadrupol] -14382.341018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001493 eV added-field ion interaction -19.454975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36659E-03 rms(broyden)= 0.36527E-03 rms(prec ) = 0.44260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 11.8164 9.2627 4.4313 1.9412 1.9412 2.2030 2.2030 1.9194 1.9194 1.0992 1.0655 1.0655 0.8863 0.8863 0.8303 0.6276 0.6276 0.6367 0.5847 0.1118 0.4144 0.4144 0.3556 0.1715 0.1679 0.1672 0.1929 0.2114 0.3387 0.3231 0.3022 0.3022 0.2939 0.2839 0.2715 0.2558 0.2370 0.2420 0.2507 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.19584705 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403787.55304851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51084574 PAW double counting = 61224.19500559 -59602.43376710 entropy T*S EENTRO = -0.00186132 eigenvalues EBANDS = -2483.27376715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09844367 eV energy without entropy = -416.09658235 energy(sigma->0) = -416.09782323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.1579122E-03 (-0.2407587E-06) number of electron 674.0000010 magnetization -0.0032945 augmentation part 200.1886356 magnetization -0.0026831 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.223965 electrons x Angstroem Tr[quadrupol] -14382.926098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001467 eV added-field ion interaction -7.930072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18446E-02 rms(broyden)= 0.18442E-02 rms(prec ) = 0.27179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 11.8355 9.1643 4.3867 1.9724 1.9724 2.2380 2.2380 1.9798 1.8357 1.3403 1.3403 0.8790 0.8790 0.9029 0.9029 0.0481 0.6130 0.6130 0.6346 0.6346 0.4884 0.4884 0.3902 0.3565 0.1715 0.1678 0.1672 0.1929 0.2115 0.3384 0.3235 0.3025 0.3025 0.2919 0.2812 0.2713 0.2573 0.2369 0.2428 0.2476 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.72077479 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403787.77285845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51104905 PAW double counting = 61224.19387126 -59602.43323949 entropy T*S EENTRO = -0.00185663 eigenvalues EBANDS = -2494.57864414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09860158 eV energy without entropy = -416.09674495 energy(sigma->0) = -416.09798270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3536 total energy-change (2. order) :-0.2386311E-04 (-0.4775121E-07) number of electron 674.0000010 magnetization -0.0046244 augmentation part 200.1886844 magnetization -0.0033439 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.222998 electrons x Angstroem Tr[quadrupol] -14383.230742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001455 eV added-field ion interaction -1.907795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20103E-02 rms(broyden)= 0.20100E-02 rms(prec ) = 0.29805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 11.9107 9.1488 4.3833 1.9642 1.9642 2.2453 2.2453 2.0908 1.7681 1.4616 1.4616 0.9214 0.9214 0.8906 0.8906 0.0484 0.7057 0.6377 0.5967 0.5967 0.5228 0.5228 0.3910 0.3910 0.1715 0.1672 0.1679 0.3578 0.1929 0.3401 0.2108 0.3232 0.3018 0.3018 0.2888 0.2731 0.2731 0.2575 0.2355 0.2424 0.2477 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74306460 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403787.77268577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51091596 PAW double counting = 61224.17612299 -59602.41575642 entropy T*S EENTRO = -0.00185576 eigenvalues EBANDS = -2500.60073308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09862544 eV energy without entropy = -416.09676968 energy(sigma->0) = -416.09800686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.1239205E-04 (-0.3894008E-08) number of electron 674.0000010 magnetization -0.0055274 augmentation part 200.1886830 magnetization -0.0039669 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.222887 electrons x Angstroem Tr[quadrupol] -14383.366266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001453 eV added-field ion interaction 0.753189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15554E-02 rms(broyden)= 0.15551E-02 rms(prec ) = 0.23040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 12.0357 9.1819 4.4248 1.9573 1.9573 2.4579 2.4579 2.0315 1.8119 1.4550 1.4550 0.9296 0.9296 0.9363 0.9363 0.0410 0.7042 0.6771 0.6198 0.5683 0.5683 0.5601 0.4887 0.3975 0.1714 0.1679 0.1672 0.1926 0.3564 0.3427 0.3427 0.2105 0.3216 0.3003 0.3052 0.2336 0.2882 0.2699 0.2699 0.2579 0.2418 0.2485 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40404988 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403787.76908338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51084453 PAW double counting = 61224.16779794 -59602.40749363 entropy T*S EENTRO = -0.00185628 eigenvalues EBANDS = -2503.26519891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09863783 eV energy without entropy = -416.09678155 energy(sigma->0) = -416.09801907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4654 total energy-change (2. order) :-0.6441232E-04 (-0.1323912E-06) number of electron 674.0000010 magnetization -0.0046117 augmentation part 200.1886017 magnetization -0.0029062 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.224167 electrons x Angstroem Tr[quadrupol] -14383.438468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001470 eV added-field ion interaction 2.095172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76212E-03 rms(broyden)= 0.76123E-03 rms(prec ) = 0.10424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 12.1418 9.2253 4.8015 2.6693 2.6693 1.9382 1.9382 2.2294 1.7714 1.4685 1.4685 1.0018 1.0018 0.8810 0.8810 0.7557 0.6982 0.6982 0.0156 0.5637 0.5637 0.5654 0.5350 0.4490 0.3976 0.3571 0.1714 0.1671 0.1677 0.1926 0.2017 0.3373 0.3232 0.2183 0.3096 0.2993 0.2932 0.2824 0.2721 0.2552 0.2552 0.2409 0.2480 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74601653 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403787.84849600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51089529 PAW double counting = 61224.16905771 -59602.40884608 entropy T*S EENTRO = -0.00186216 eigenvalues EBANDS = -2504.52776956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09870225 eV energy without entropy = -416.09684009 energy(sigma->0) = -416.09808153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4261 total energy-change (2. order) :-0.1019247E-03 (-0.9414358E-07) number of electron 674.0000010 magnetization -0.0020337 augmentation part 200.1885531 magnetization -0.0007177 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.225412 electrons x Angstroem Tr[quadrupol] -14383.449570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction 2.106809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11347E-02 rms(broyden)= 0.11342E-02 rms(prec ) = 0.16523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1709 11.7772 4.3519 4.3519 2.7679 2.7679 1.5458 1.5458 1.7459 1.3324 1.3324 1.3940 1.0473 1.0473 0.8692 0.7435 0.5810 0.5810 0.6837 0.0160 0.5906 0.5739 0.4316 0.3902 0.3613 0.1672 0.1677 0.1924 0.1952 0.2089 0.3299 0.3099 0.3099 0.2933 0.2933 0.2850 0.2710 0.2435 0.2435 0.2489 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.75763704 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403788.05316240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51115605 PAW double counting = 61224.13657043 -59602.37625891 entropy T*S EENTRO = -0.00186348 eigenvalues EBANDS = -2504.33518492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09880417 eV energy without entropy = -416.09694068 energy(sigma->0) = -416.09818301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2871 total energy-change (2. order) :-0.3149557E-04 (-0.2432326E-07) number of electron 674.0000010 magnetization -0.0039889 augmentation part 200.1885486 magnetization -0.0032883 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.225904 electrons x Angstroem Tr[quadrupol] -14383.454663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001493 eV added-field ion interaction 2.111404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95747E-03 rms(broyden)= 0.95697E-03 rms(prec ) = 0.14116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 11.8110 3.8383 3.8383 3.8003 2.6766 1.7237 1.7237 1.8300 1.5501 1.3025 1.1340 1.1340 0.9464 0.8940 0.0183 0.7427 0.6355 0.6355 0.6861 0.5864 0.5864 0.4336 0.4336 0.3857 0.3586 0.1674 0.1673 0.1911 0.1911 0.2088 0.3299 0.3112 0.3112 0.2910 0.2910 0.2831 0.2712 0.2434 0.2434 0.2488 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76222552 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403788.14277808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51128958 PAW double counting = 61224.13044104 -59602.37013326 entropy T*S EENTRO = -0.00186198 eigenvalues EBANDS = -2504.25032051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09883567 eV energy without entropy = -416.09697368 energy(sigma->0) = -416.09821501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2621 total energy-change (2. order) :-0.2945490E-04 (-0.1243923E-07) number of electron 674.0000010 magnetization -0.0021459 augmentation part 200.1885655 magnetization -0.0010503 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.226249 electrons x Angstroem Tr[quadrupol] -14383.423104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001498 eV added-field ion interaction 1.439588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85526E-03 rms(broyden)= 0.85470E-03 rms(prec ) = 0.12463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 11.8201 4.3296 4.3296 3.3263 2.6519 1.5703 1.5703 1.8092 1.5463 1.1647 1.1647 1.1329 1.1329 1.0848 0.8150 0.7367 0.6390 0.6390 0.5889 0.5889 0.0180 0.4864 0.4864 0.3958 0.3681 0.1671 0.1675 0.1824 0.1921 0.2069 0.3399 0.3230 0.3230 0.3036 0.2935 0.2810 0.2810 0.2697 0.2420 0.2420 0.2491 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.09040484 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403788.18074837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51126155 PAW double counting = 61224.11104406 -59602.35082032 entropy T*S EENTRO = -0.00186247 eigenvalues EBANDS = -2503.54044645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09886512 eV energy without entropy = -416.09700265 energy(sigma->0) = -416.09824430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2610 total energy-change (2. order) :-0.2090361E-04 (-0.1445979E-07) number of electron 674.0000010 magnetization -0.0004954 augmentation part 200.1885625 magnetization 0.0001362 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.226553 electrons x Angstroem Tr[quadrupol] -14383.391381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 0.765576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55892E-03 rms(broyden)= 0.55805E-03 rms(prec ) = 0.81854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 11.8253 4.8083 4.8083 3.0569 2.7369 1.8188 1.4694 1.4694 1.4733 1.3796 1.3796 1.2090 1.2090 1.0800 0.8187 0.7250 0.6812 0.6812 0.0193 0.6205 0.5237 0.5237 0.5416 0.4075 0.3869 0.1671 0.1675 0.1823 0.1920 0.1969 0.3460 0.2209 0.3316 0.3169 0.3085 0.2970 0.2818 0.2818 0.2712 0.2421 0.2434 0.2491 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41638917 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403788.22489624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51134378 PAW double counting = 61224.10797538 -59602.34769577 entropy T*S EENTRO = -0.00186115 eigenvalues EBANDS = -2502.82244321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09888602 eV energy without entropy = -416.09702487 energy(sigma->0) = -416.09826564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.1938270E-04 (-0.2545891E-07) number of electron 674.0000010 magnetization -0.0023061 augmentation part 200.1885439 magnetization -0.0020614 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.226932 electrons x Angstroem Tr[quadrupol] -14383.359845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001507 eV added-field ion interaction 0.089781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41233E-03 rms(broyden)= 0.41116E-03 rms(prec ) = 0.61085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1828 12.0984 4.7968 4.7968 3.7296 2.7507 2.0019 1.4318 1.4318 1.7492 1.3906 1.3906 1.2476 1.0950 1.0950 0.8672 0.0185 0.7593 0.7478 0.6673 0.5711 0.5711 0.6195 0.4741 0.4741 0.4073 0.3675 0.1760 0.1675 0.1674 0.1828 0.1922 0.2048 0.3439 0.3222 0.3195 0.3020 0.3020 0.2803 0.2803 0.2703 0.2410 0.2437 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74058936 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403788.27539900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51144765 PAW double counting = 61224.10480220 -59602.34444854 entropy T*S EENTRO = -0.00186204 eigenvalues EBANDS = -2502.09633706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09890541 eV energy without entropy = -416.09704336 energy(sigma->0) = -416.09828473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.2134426E-04 (-0.1573599E-07) number of electron 674.0000010 magnetization -0.0001543 augmentation part 200.1885601 magnetization 0.0004650 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.227278 electrons x Angstroem Tr[quadrupol] -14383.328007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001511 eV added-field ion interaction -0.588190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27791E-03 rms(broyden)= 0.27618E-03 rms(prec ) = 0.39703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 11.4631 5.0842 4.3689 3.4752 2.8124 1.7726 1.7726 1.6686 1.4286 1.1605 1.0535 0.9799 0.8335 0.0106 0.7398 0.7047 0.7047 0.6448 0.6448 0.5436 0.5436 0.4214 0.1673 0.1676 0.1722 0.1829 0.3829 0.3609 0.2215 0.2913 0.2913 0.3135 0.3135 0.3234 0.3019 0.2731 0.2670 0.2451 0.2464 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06261329 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403788.30779479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51142206 PAW double counting = 61224.08329622 -59602.32297032 entropy T*S EENTRO = -0.00186107 eigenvalues EBANDS = -2501.38593417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09892675 eV energy without entropy = -416.09706568 energy(sigma->0) = -416.09830639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.5964081E-05 (-0.2047089E-07) number of electron 674.0000010 magnetization -0.0001543 augmentation part 200.1885601 magnetization 0.0004650 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.227448 electrons x Angstroem Tr[quadrupol] -14383.295069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001513 eV added-field ion interaction -1.267250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38355132 Ewald energy TEWEN = 353842.31166871 -Hartree energ DENC = -403788.33354552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51149399 PAW double counting = 61224.08832357 -59602.32786329 entropy T*S EENTRO = -0.00186084 eigenvalues EBANDS = -2500.68133398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09893271 eV energy without entropy = -416.09707188 energy(sigma->0) = -416.09831244 -------------------------------------------------------------------------------------------------------- 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 -73.8077 2 -73.7978 3 -73.8008 4 -73.8096 5 -73.8079 6 -73.8097 7 -73.8055 8 -73.8103 9 -73.8152 10 -73.7966 11 -73.8080 12 -73.7954 13 -73.8118 14 -73.8062 15 -73.8122 16 -73.8025 17 -74.3201 18 -74.3331 19 -74.3177 20 -74.3213 21 -74.3189 22 -74.3302 23 -74.3145 24 -74.3376 25 -74.3230 26 -74.3203 27 -74.3245 28 -74.3193 29 -74.3311 30 -74.3279 31 -74.3267 32 -74.3321 33 -74.3431 34 -74.3214 35 -74.3475 36 -74.3263 37 -74.3179 38 -74.3123 39 -74.3217 40 -74.3228 41 -74.3233 42 -74.3188 43 -74.3243 44 -74.3202 45 -74.3069 46 -74.3210 47 -74.3465 48 -74.3125 49 -73.8213 50 -73.7900 51 -73.8375 52 -73.8042 53 -73.8631 54 -73.7783 55 -73.8183 56 -73.8086 57 -73.8038 58 -73.8026 59 -73.8047 60 -73.8048 61 -73.8156 62 -73.8482 63 -73.7919 64 -73.8110 65 -40.4861 66 -39.2774 67 -39.5392 68 -40.0778 69 -76.0451 70 -76.2169 71 -77.0081 72 -76.7414 73 -95.3132 E-fermi : -0.1561 XC(G=0): -5.1348 alpha+bet : -5.3857 Fermi energy: -0.1560647433 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6616 1.00000 2 -21.6793 1.00000 3 -20.7914 1.00000 4 -19.3904 1.00000 5 -12.0693 1.00000 6 -9.7559 1.00000 7 -9.3757 1.00000 8 -8.5413 1.00000 9 -8.3904 1.00000 10 -7.9184 1.00000 11 -7.9151 1.00000 12 -7.9131 1.00000 13 -7.9127 1.00000 14 -7.9100 1.00000 15 -7.9064 1.00000 16 -7.5115 1.00000 17 -7.2713 1.00000 18 -7.2292 1.00000 19 -6.9852 1.00000 20 -6.9840 1.00000 21 -6.9808 1.00000 22 -6.8446 1.00000 23 -6.8412 1.00000 24 -6.8405 1.00000 25 -6.8387 1.00000 26 -6.8367 1.00000 27 -6.8235 1.00000 28 -6.8209 1.00000 29 -6.8199 1.00000 30 -6.8177 1.00000 31 -6.7608 1.00000 32 -6.5489 1.00000 33 -6.3801 1.00000 34 -6.3788 1.00000 35 -6.3775 1.00000 36 -6.0998 1.00000 37 -6.0800 1.00000 38 -6.0787 1.00000 39 -6.0749 1.00000 40 -6.0744 1.00000 41 -6.0715 1.00000 42 -6.0698 1.00000 43 -6.0675 1.00000 44 -6.0663 1.00000 45 -6.0653 1.00000 46 -6.0634 1.00000 47 -6.0611 1.00000 48 -6.0604 1.00000 49 -6.0570 1.00000 50 -6.0556 1.00000 51 -5.9759 1.00000 52 -5.9709 1.00000 53 -5.9702 1.00000 54 -5.9138 1.00000 55 -5.9109 1.00000 56 -5.9090 1.00000 57 -5.9068 1.00000 58 -5.9053 1.00000 59 -5.9027 1.00000 60 -5.7534 1.00000 61 -5.7186 1.00000 62 -5.7157 1.00000 63 -5.7129 1.00000 64 -5.7106 1.00000 65 -5.7056 1.00000 66 -5.5936 1.00000 67 -5.5915 1.00000 68 -5.5873 1.00000 69 -5.5857 1.00000 70 -5.5834 1.00000 71 -5.5820 1.00000 72 -5.3213 1.00000 73 -5.2419 1.00000 74 -5.2408 1.00000 75 -5.2384 1.00000 76 -5.2375 1.00000 77 -5.2362 1.00000 78 -5.2179 1.00000 79 -5.1509 1.00000 80 -5.1437 1.00000 81 -5.1143 1.00000 82 -5.0998 1.00000 83 -5.0879 1.00000 84 -5.0773 1.00000 85 -5.0743 1.00000 86 -5.0727 1.00000 87 -5.0595 1.00000 88 -5.0391 1.00000 89 -5.0362 1.00000 90 -5.0336 1.00000 91 -5.0327 1.00000 92 -5.0316 1.00000 93 -5.0142 1.00000 94 -4.8312 1.00000 95 -4.6399 1.00000 96 -4.6369 1.00000 97 -4.6259 1.00000 98 -4.6227 1.00000 99 -4.6192 1.00000 100 -4.6109 1.00000 101 -4.5783 1.00000 102 -4.5739 1.00000 103 -4.5710 1.00000 104 -4.5674 1.00000 105 -4.5652 1.00000 106 -4.5641 1.00000 107 -4.5621 1.00000 108 -4.5613 1.00000 109 -4.5596 1.00000 110 -4.5572 1.00000 111 -4.5526 1.00000 112 -4.5352 1.00000 113 -4.4421 1.00000 114 -4.4353 1.00000 115 -4.4320 1.00000 116 -4.4308 1.00000 117 -4.4276 1.00000 118 -4.4269 1.00000 119 -4.1752 1.00000 120 -4.1630 1.00000 121 -4.1490 1.00000 122 -4.1457 1.00000 123 -4.1402 1.00000 124 -4.1338 1.00000 125 -4.1311 1.00000 126 -4.1268 1.00000 127 -4.1239 1.00000 128 -4.0607 1.00000 129 -4.0590 1.00000 130 -4.0532 1.00000 131 -4.0164 1.00000 132 -3.9975 1.00000 133 -3.9914 1.00000 134 -3.9858 1.00000 135 -3.9838 1.00000 136 -3.9755 1.00000 137 -3.9748 1.00000 138 -3.9080 1.00000 139 -3.8426 1.00000 140 -3.8398 1.00000 141 -3.8387 1.00000 142 -3.8347 1.00000 143 -3.8297 1.00000 144 -3.8270 1.00000 145 -3.8196 1.00000 146 -3.8194 1.00000 147 -3.7866 1.00000 148 -3.7081 1.00000 149 -3.7062 1.00000 150 -3.6875 1.00000 151 -3.6118 1.00000 152 -3.6074 1.00000 153 -3.6032 1.00000 154 -3.6015 1.00000 155 -3.5994 1.00000 156 -3.5915 1.00000 157 -3.5142 1.00000 158 -3.5095 1.00000 159 -3.5044 1.00000 160 -3.4359 1.00000 161 -3.3561 1.00000 162 -3.3525 1.00000 163 -3.3492 1.00000 164 -3.3469 1.00000 165 -3.3431 1.00000 166 -3.3389 1.00000 167 -3.2703 1.00000 168 -3.2466 1.00000 169 -3.2458 1.00000 170 -3.2367 1.00000 171 -3.2339 1.00000 172 -3.2315 1.00000 173 -3.2239 1.00000 174 -3.1936 1.00000 175 -3.1896 1.00000 176 -3.1763 1.00000 177 -3.1706 1.00000 178 -3.1618 1.00000 179 -3.1593 1.00000 180 -3.1562 1.00000 181 -3.1535 1.00000 182 -3.1522 1.00000 183 -3.1490 1.00000 184 -3.1460 1.00000 185 -3.1446 1.00000 186 -3.1434 1.00000 187 -3.1422 1.00000 188 -3.1391 1.00000 189 -3.1348 1.00000 190 -3.1326 1.00000 191 -3.1281 1.00000 192 -3.1254 1.00000 193 -3.1225 1.00000 194 -3.1006 1.00000 195 -3.0379 1.00000 196 -3.0217 1.00000 197 -3.0158 1.00000 198 -3.0127 1.00000 199 -3.0087 1.00000 200 -3.0047 1.00000 201 -2.9880 1.00000 202 -2.9600 1.00000 203 -2.9541 1.00000 204 -2.9455 1.00000 205 -2.9407 1.00000 206 -2.9364 1.00000 207 -2.8919 1.00000 208 -2.8696 1.00000 209 -2.8651 1.00000 210 -2.8518 1.00000 211 -2.8493 1.00000 212 -2.8360 1.00000 213 -2.8269 1.00000 214 -2.8240 1.00000 215 -2.8148 1.00000 216 -2.6893 1.00000 217 -2.5607 1.00000 218 -2.4959 1.00000 219 -2.4510 1.00000 220 -2.4495 1.00000 221 -2.4420 1.00000 222 -2.4404 1.00000 223 -2.4367 1.00000 224 -2.4345 1.00000 225 -2.3877 1.00000 226 -2.3847 1.00000 227 -2.3796 1.00000 228 -2.3789 1.00000 229 -2.3751 1.00000 230 -2.3594 1.00000 231 -2.3247 1.00000 232 -2.3181 1.00000 233 -2.3138 1.00000 234 -2.2623 1.00000 235 -2.2396 1.00000 236 -2.2307 1.00000 237 -2.1782 1.00000 238 -2.1732 1.00000 239 -2.1726 1.00000 240 -2.1680 1.00000 241 -2.1674 1.00000 242 -2.1626 1.00000 243 -2.0913 1.00000 244 -2.0844 1.00000 245 -2.0838 1.00000 246 -2.0744 1.00000 247 -2.0533 1.00000 248 -1.9725 1.00000 249 -1.8023 1.00000 250 -1.7926 1.00000 251 -1.7869 1.00000 252 -1.7830 1.00000 253 -1.7825 1.00000 254 -1.7771 1.00000 255 -1.7429 1.00000 256 -1.7258 1.00000 257 -1.7087 1.00000 258 -1.7044 1.00000 259 -1.7008 1.00000 260 -1.6981 1.00000 261 -1.6969 1.00000 262 -1.6926 1.00000 263 -1.6698 1.00000 264 -1.6696 1.00000 265 -1.6660 1.00000 266 -1.6626 1.00000 267 -1.6610 1.00000 268 -1.6557 1.00000 269 -1.4972 1.00000 270 -1.4935 1.00000 271 -1.4888 1.00000 272 -1.4837 1.00000 273 -1.4829 1.00000 274 -1.4796 1.00000 275 -1.4345 1.00000 276 -1.4255 1.00000 277 -1.4239 1.00000 278 -1.4167 1.00000 279 -1.4097 1.00000 280 -1.3830 1.00000 281 -1.3767 1.00000 282 -1.3695 1.00000 283 -1.3682 1.00000 284 -1.3624 1.00000 285 -1.3465 1.00000 286 -1.3367 1.00000 287 -1.3332 1.00000 288 -1.2368 1.00000 289 -1.2188 1.00000 290 -1.2149 1.00000 291 -1.2109 1.00000 292 -1.2060 1.00000 293 -1.2006 1.00000 294 -1.1951 1.00000 295 -1.1005 1.00000 296 -1.0975 1.00000 297 -1.0942 1.00000 298 -0.9204 1.00000 299 -0.9136 1.00000 300 -0.8916 1.00000 301 -0.6959 1.00000 302 -0.6918 1.00000 303 -0.6885 1.00000 304 -0.6881 1.00000 305 -0.6850 1.00000 306 -0.6836 1.00000 307 -0.6238 1.00000 308 -0.6197 1.00000 309 -0.5446 1.00000 310 -0.4978 1.00000 311 -0.4927 1.00000 312 -0.4882 1.00000 313 -0.4867 1.00000 314 -0.4748 1.00000 315 -0.4398 1.00000 316 -0.3745 1.00000 317 -0.3638 1.00000 318 -0.3423 1.00000 319 -0.2884 1.00059 320 -0.2868 1.00069 321 -0.2853 1.00078 322 -0.1816 0.87603 323 -0.1697 0.72091 324 -0.1249 0.07012 325 -0.1239 0.06154 326 -0.1194 0.02912 327 -0.1183 0.02225 328 -0.1157 0.00818 329 -0.1122 -0.00728 330 -0.1114 -0.01025 331 -0.1092 -0.01729 332 -0.1081 -0.02037 333 -0.1012 -0.03250 334 -0.0989 -0.03433 335 -0.0939 -0.03541 336 -0.0547 -0.00730 337 -0.0541 -0.00704 338 -0.0510 -0.00569 339 0.0878 -0.00000 340 0.1054 -0.00000 341 0.1107 -0.00000 342 0.1223 -0.00000 343 0.1243 -0.00000 344 0.1267 -0.00000 345 0.1283 -0.00000 346 0.1299 -0.00000 347 0.1421 -0.00000 348 0.1452 -0.00000 349 0.1486 -0.00000 350 0.1494 -0.00000 351 0.1519 -0.00000 352 0.1536 -0.00000 353 0.2254 -0.00000 354 0.4312 -0.00000 355 0.4332 -0.00000 356 0.4343 -0.00000 357 0.4578 -0.00000 358 0.4584 -0.00000 359 0.4598 -0.00000 360 0.5105 -0.00000 361 0.7763 -0.00000 362 0.7965 -0.00000 363 0.8217 -0.00000 364 1.1589 -0.00000 365 1.9124 0.00000 366 1.9138 0.00000 367 1.9142 0.00000 368 1.9153 0.00000 369 1.9167 0.00000 370 1.9174 0.00000 371 2.1818 0.00000 372 2.2079 0.00000 373 2.2207 0.00000 374 2.2292 0.00000 375 2.2348 0.00000 376 2.2431 0.00000 377 2.2661 0.00000 378 2.2762 0.00000 379 2.3640 0.00000 380 2.4399 0.00000 381 2.4502 0.00000 382 2.4538 0.00000 383 2.4550 0.00000 384 2.4719 0.00000 385 2.5074 0.00000 386 2.5786 0.00000 387 2.5867 0.00000 388 2.5922 0.00000 389 2.9229 0.00000 390 2.9256 0.00000 391 2.9385 0.00000 392 3.5227 0.00000 393 3.5564 0.00000 394 3.5604 0.00000 395 3.5778 0.00000 396 3.5959 0.00000 397 3.6283 0.00000 398 4.3322 0.00000 399 4.4515 0.00000 400 4.4821 0.00000 401 4.5274 0.00000 402 4.5494 0.00000 403 4.6317 0.00000 404 4.6952 0.00000 405 4.7578 0.00000 406 5.1245 0.00000 407 5.2410 0.00000 408 5.3603 0.00000 409 5.3987 0.00000 410 5.4236 0.00000 411 5.4380 0.00000 412 5.4637 0.00000 413 5.4709 0.00000 414 5.5157 0.00000 415 5.7884 0.00000 416 5.8750 0.00000 417 5.8780 0.00000 418 5.9041 0.00000 419 5.9700 0.00000 420 5.9917 0.00000 421 6.0088 0.00000 422 6.1301 0.00000 423 6.2390 0.00000 424 6.3103 0.00000 425 6.3830 0.00000 426 6.4112 0.00000 427 6.4486 0.00000 428 6.4605 0.00000 429 6.4759 0.00000 430 6.5956 0.00000 431 6.6698 0.00000 432 6.6846 0.00000 433 6.7708 0.00000 434 6.7972 0.00000 435 6.8014 0.00000 436 6.8226 0.00000 437 6.9624 0.00000 438 7.1463 0.00000 439 7.1509 0.00000 440 7.2111 0.00000 441 7.2326 0.00000 442 7.2548 0.00000 443 7.2810 0.00000 444 7.3484 0.00000 445 7.3541 0.00000 446 7.3936 0.00000 447 7.4357 0.00000 448 7.5119 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.6614 1.00000 2 -21.6793 1.00000 3 -20.7913 1.00000 4 -19.3904 1.00000 5 -12.0692 1.00000 6 -9.5163 1.00000 7 -9.3720 1.00000 8 -8.8288 1.00000 9 -8.5410 1.00000 10 -8.2188 1.00000 11 -8.2173 1.00000 12 -8.1521 1.00000 13 -7.5480 1.00000 14 -7.4702 1.00000 15 -7.3292 1.00000 16 -7.3266 1.00000 17 -7.2001 1.00000 18 -7.0357 1.00000 19 -7.0014 1.00000 20 -6.9937 1.00000 21 -6.9876 1.00000 22 -6.9827 1.00000 23 -6.8143 1.00000 24 -6.8120 1.00000 25 -6.7709 1.00000 26 -6.7571 1.00000 27 -6.6561 1.00000 28 -6.6546 1.00000 29 -6.6187 1.00000 30 -6.5909 1.00000 31 -6.5888 1.00000 32 -6.5667 1.00000 33 -6.4858 1.00000 34 -6.4772 1.00000 35 -6.4427 1.00000 36 -6.3731 1.00000 37 -6.3712 1.00000 38 -6.3575 1.00000 39 -6.2658 1.00000 40 -6.2554 1.00000 41 -6.2534 1.00000 42 -6.2286 1.00000 43 -6.2247 1.00000 44 -6.1193 1.00000 45 -6.1135 1.00000 46 -6.1039 1.00000 47 -6.0659 1.00000 48 -6.0140 1.00000 49 -6.0072 1.00000 50 -5.9430 1.00000 51 -5.9412 1.00000 52 -5.9168 1.00000 53 -5.9130 1.00000 54 -5.8934 1.00000 55 -5.8892 1.00000 56 -5.8804 1.00000 57 -5.8666 1.00000 58 -5.8534 1.00000 59 -5.8516 1.00000 60 -5.8452 1.00000 61 -5.8391 1.00000 62 -5.8365 1.00000 63 -5.8316 1.00000 64 -5.7565 1.00000 65 -5.7549 1.00000 66 -5.6840 1.00000 67 -5.6812 1.00000 68 -5.6274 1.00000 69 -5.5952 1.00000 70 -5.5857 1.00000 71 -5.5119 1.00000 72 -5.5059 1.00000 73 -5.4952 1.00000 74 -5.4910 1.00000 75 -5.4261 1.00000 76 -5.4243 1.00000 77 -5.3245 1.00000 78 -5.3026 1.00000 79 -5.2640 1.00000 80 -5.1927 1.00000 81 -5.1809 1.00000 82 -5.1272 1.00000 83 -5.1236 1.00000 84 -5.0820 1.00000 85 -5.0657 1.00000 86 -5.0439 1.00000 87 -4.9792 1.00000 88 -4.9701 1.00000 89 -4.9548 1.00000 90 -4.9465 1.00000 91 -4.9108 1.00000 92 -4.9080 1.00000 93 -4.8891 1.00000 94 -4.8696 1.00000 95 -4.8433 1.00000 96 -4.8172 1.00000 97 -4.7813 1.00000 98 -4.7694 1.00000 99 -4.7195 1.00000 100 -4.7145 1.00000 101 -4.6768 1.00000 102 -4.6729 1.00000 103 -4.6519 1.00000 104 -4.6460 1.00000 105 -4.6354 1.00000 106 -4.6026 1.00000 107 -4.5978 1.00000 108 -4.5255 1.00000 109 -4.5232 1.00000 110 -4.4976 1.00000 111 -4.4769 1.00000 112 -4.4561 1.00000 113 -4.4522 1.00000 114 -4.4062 1.00000 115 -4.4029 1.00000 116 -4.3699 1.00000 117 -4.2759 1.00000 118 -4.2679 1.00000 119 -4.2588 1.00000 120 -4.2274 1.00000 121 -4.2216 1.00000 122 -4.1624 1.00000 123 -4.1517 1.00000 124 -4.0832 1.00000 125 -4.0690 1.00000 126 -4.0644 1.00000 127 -4.0608 1.00000 128 -4.0311 1.00000 129 -4.0279 1.00000 130 -3.9865 1.00000 131 -3.9650 1.00000 132 -3.9573 1.00000 133 -3.9542 1.00000 134 -3.9443 1.00000 135 -3.9135 1.00000 136 -3.8946 1.00000 137 -3.8852 1.00000 138 -3.8728 1.00000 139 -3.8561 1.00000 140 -3.8393 1.00000 141 -3.8353 1.00000 142 -3.8278 1.00000 143 -3.7945 1.00000 144 -3.7696 1.00000 145 -3.7477 1.00000 146 -3.6878 1.00000 147 -3.6702 1.00000 148 -3.6668 1.00000 149 -3.6541 1.00000 150 -3.6515 1.00000 151 -3.6397 1.00000 152 -3.6375 1.00000 153 -3.6142 1.00000 154 -3.5845 1.00000 155 -3.5672 1.00000 156 -3.5542 1.00000 157 -3.5315 1.00000 158 -3.5252 1.00000 159 -3.5078 1.00000 160 -3.4931 1.00000 161 -3.4645 1.00000 162 -3.4507 1.00000 163 -3.4456 1.00000 164 -3.4434 1.00000 165 -3.4333 1.00000 166 -3.4282 1.00000 167 -3.3990 1.00000 168 -3.3851 1.00000 169 -3.3822 1.00000 170 -3.3620 1.00000 171 -3.3290 1.00000 172 -3.3215 1.00000 173 -3.3112 1.00000 174 -3.2991 1.00000 175 -3.2838 1.00000 176 -3.2787 1.00000 177 -3.2677 1.00000 178 -3.2589 1.00000 179 -3.2443 1.00000 180 -3.2402 1.00000 181 -3.2236 1.00000 182 -3.1905 1.00000 183 -3.1630 1.00000 184 -3.1554 1.00000 185 -3.1411 1.00000 186 -3.1282 1.00000 187 -3.1239 1.00000 188 -3.1167 1.00000 189 -3.1006 1.00000 190 -3.0914 1.00000 191 -3.0837 1.00000 192 -3.0796 1.00000 193 -3.0788 1.00000 194 -3.0573 1.00000 195 -3.0543 1.00000 196 -3.0464 1.00000 197 -3.0394 1.00000 198 -2.9789 1.00000 199 -2.9759 1.00000 200 -2.9125 1.00000 201 -2.8903 1.00000 202 -2.8597 1.00000 203 -2.8451 1.00000 204 -2.8091 1.00000 205 -2.7876 1.00000 206 -2.7749 1.00000 207 -2.7716 1.00000 208 -2.7480 1.00000 209 -2.6968 1.00000 210 -2.6796 1.00000 211 -2.6619 1.00000 212 -2.6590 1.00000 213 -2.6542 1.00000 214 -2.6323 1.00000 215 -2.5344 1.00000 216 -2.5040 1.00000 217 -2.4933 1.00000 218 -2.4882 1.00000 219 -2.4809 1.00000 220 -2.4457 1.00000 221 -2.4385 1.00000 222 -2.3308 1.00000 223 -2.3259 1.00000 224 -2.3229 1.00000 225 -2.3192 1.00000 226 -2.3173 1.00000 227 -2.3126 1.00000 228 -2.3084 1.00000 229 -2.2918 1.00000 230 -2.2849 1.00000 231 -2.2743 1.00000 232 -2.2707 1.00000 233 -2.2466 1.00000 234 -2.2263 1.00000 235 -2.2111 1.00000 236 -2.2059 1.00000 237 -2.1892 1.00000 238 -2.1205 1.00000 239 -2.1188 1.00000 240 -2.1025 1.00000 241 -2.0934 1.00000 242 -2.0561 1.00000 243 -2.0519 1.00000 244 -2.0278 1.00000 245 -1.9768 1.00000 246 -1.9378 1.00000 247 -1.9113 1.00000 248 -1.8902 1.00000 249 -1.8754 1.00000 250 -1.8641 1.00000 251 -1.8465 1.00000 252 -1.8370 1.00000 253 -1.7565 1.00000 254 -1.7484 1.00000 255 -1.7302 1.00000 256 -1.7030 1.00000 257 -1.6572 1.00000 258 -1.6550 1.00000 259 -1.5680 1.00000 260 -1.5519 1.00000 261 -1.5468 1.00000 262 -1.5237 1.00000 263 -1.5206 1.00000 264 -1.5060 1.00000 265 -1.5027 1.00000 266 -1.4596 1.00000 267 -1.4505 1.00000 268 -1.3792 1.00000 269 -1.3619 1.00000 270 -1.3428 1.00000 271 -1.3387 1.00000 272 -1.3343 1.00000 273 -1.3230 1.00000 274 -1.2905 1.00000 275 -1.2778 1.00000 276 -1.2634 1.00000 277 -1.2586 1.00000 278 -1.2541 1.00000 279 -1.2503 1.00000 280 -1.2391 1.00000 281 -1.2174 1.00000 282 -1.2094 1.00000 283 -1.2005 1.00000 284 -1.1695 1.00000 285 -1.1577 1.00000 286 -1.1309 1.00000 287 -1.1243 1.00000 288 -1.1015 1.00000 289 -1.0884 1.00000 290 -1.0518 1.00000 291 -1.0474 1.00000 292 -1.0064 1.00000 293 -0.9882 1.00000 294 -0.9874 1.00000 295 -0.9849 1.00000 296 -0.9753 1.00000 297 -0.9488 1.00000 298 -0.8265 1.00000 299 -0.8226 1.00000 300 -0.7845 1.00000 301 -0.7719 1.00000 302 -0.7656 1.00000 303 -0.7584 1.00000 304 -0.7307 1.00000 305 -0.7117 1.00000 306 -0.7022 1.00000 307 -0.6557 1.00000 308 -0.6464 1.00000 309 -0.6289 1.00000 310 -0.5981 1.00000 311 -0.5838 1.00000 312 -0.5813 1.00000 313 -0.5716 1.00000 314 -0.5312 1.00000 315 -0.5194 1.00000 316 -0.5161 1.00000 317 -0.4711 1.00000 318 -0.4679 1.00000 319 -0.4607 1.00000 320 -0.4530 1.00000 321 -0.4037 1.00000 322 -0.3978 1.00000 323 -0.3659 1.00000 324 -0.3638 1.00000 325 -0.3444 1.00000 326 -0.3396 1.00000 327 -0.3372 1.00000 328 -0.3215 1.00001 329 -0.3198 1.00002 330 -0.2888 1.00057 331 -0.2834 1.00094 332 -0.2745 1.00205 333 -0.2722 1.00247 334 -0.2698 1.00297 335 -0.2570 1.00751 336 -0.2479 1.01307 337 -0.1658 0.66098 338 -0.1472 0.35181 339 -0.1438 0.29954 340 -0.1402 0.24615 341 -0.0908 -0.03457 342 -0.0858 -0.03154 343 -0.0796 -0.02632 344 -0.0716 -0.01898 345 -0.0703 -0.01786 346 -0.0675 -0.01559 347 -0.0403 -0.00254 348 -0.0378 -0.00207 349 0.0832 -0.00000 350 0.1162 -0.00000 351 0.1234 -0.00000 352 0.1484 -0.00000 353 0.1510 -0.00000 354 0.1790 -0.00000 355 0.1825 -0.00000 356 0.1943 -0.00000 357 0.3862 -0.00000 358 0.5001 -0.00000 359 0.5220 -0.00000 360 0.5231 -0.00000 361 0.6178 -0.00000 362 0.6504 -0.00000 363 0.7031 -0.00000 364 0.7056 -0.00000 365 0.7457 -0.00000 366 1.1123 -0.00000 367 1.3596 0.00000 368 1.4641 0.00000 369 1.4684 0.00000 370 1.5783 0.00000 371 1.6394 0.00000 372 1.7340 0.00000 373 1.7847 0.00000 374 1.8318 0.00000 375 1.8346 0.00000 376 1.9463 0.00000 377 1.9963 0.00000 378 2.1593 0.00000 379 2.1693 0.00000 380 2.3419 0.00000 381 2.3549 0.00000 382 2.8022 0.00000 383 2.8271 0.00000 384 2.8460 0.00000 385 2.8808 0.00000 386 3.0612 0.00000 387 3.1312 0.00000 388 3.3761 0.00000 389 3.3794 0.00000 390 3.4054 0.00000 391 3.4301 0.00000 392 3.8186 0.00000 393 3.8699 0.00000 394 4.0140 0.00000 395 4.0456 0.00000 396 4.0901 0.00000 397 4.1519 0.00000 398 4.1712 0.00000 399 4.2974 0.00000 400 4.3232 0.00000 401 4.5041 0.00000 402 4.7750 0.00000 403 5.0921 0.00000 404 5.1106 0.00000 405 5.1132 0.00000 406 5.2709 0.00000 407 5.3149 0.00000 408 5.3559 0.00000 409 5.4457 0.00000 410 5.4885 0.00000 411 5.5120 0.00000 412 5.5546 0.00000 413 5.6034 0.00000 414 5.7389 0.00000 415 5.7952 0.00000 416 5.8108 0.00000 417 5.8996 0.00000 418 5.9225 0.00000 419 5.9642 0.00000 420 5.9919 0.00000 421 6.0310 0.00000 422 6.0412 0.00000 423 6.0472 0.00000 424 6.0597 0.00000 425 6.1092 0.00000 426 6.1290 0.00000 427 6.1487 0.00000 428 6.2018 0.00000 429 6.3477 0.00000 430 6.4053 0.00000 431 6.4340 0.00000 432 6.6190 0.00000 433 6.6693 0.00000 434 6.7180 0.00000 435 6.7591 0.00000 436 6.8023 0.00000 437 6.8337 0.00000 438 6.8576 0.00000 439 6.8765 0.00000 440 6.8970 0.00000 441 6.9068 0.00000 442 6.9512 0.00000 443 7.0012 0.00000 444 7.0563 0.00000 445 7.0779 0.00000 446 7.1306 0.00000 447 7.1881 0.00000 448 7.3263 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.6615 1.00000 2 -21.6793 1.00000 3 -20.7913 1.00000 4 -19.3904 1.00000 5 -12.0692 1.00000 6 -9.5162 1.00000 7 -9.3719 1.00000 8 -8.8286 1.00000 9 -8.5410 1.00000 10 -8.2191 1.00000 11 -8.2174 1.00000 12 -8.1518 1.00000 13 -7.5430 1.00000 14 -7.4763 1.00000 15 -7.3297 1.00000 16 -7.3272 1.00000 17 -7.1991 1.00000 18 -7.0355 1.00000 19 -7.0014 1.00000 20 -6.9929 1.00000 21 -6.9868 1.00000 22 -6.9820 1.00000 23 -6.8143 1.00000 24 -6.8121 1.00000 25 -6.7714 1.00000 26 -6.7570 1.00000 27 -6.6564 1.00000 28 -6.6546 1.00000 29 -6.6213 1.00000 30 -6.5896 1.00000 31 -6.5885 1.00000 32 -6.5596 1.00000 33 -6.4877 1.00000 34 -6.4795 1.00000 35 -6.4441 1.00000 36 -6.3727 1.00000 37 -6.3712 1.00000 38 -6.3580 1.00000 39 -6.2675 1.00000 40 -6.2541 1.00000 41 -6.2528 1.00000 42 -6.2274 1.00000 43 -6.2253 1.00000 44 -6.1190 1.00000 45 -6.1140 1.00000 46 -6.1001 1.00000 47 -6.0605 1.00000 48 -6.0175 1.00000 49 -6.0062 1.00000 50 -5.9465 1.00000 51 -5.9428 1.00000 52 -5.9213 1.00000 53 -5.9142 1.00000 54 -5.8969 1.00000 55 -5.8893 1.00000 56 -5.8749 1.00000 57 -5.8650 1.00000 58 -5.8544 1.00000 59 -5.8520 1.00000 60 -5.8472 1.00000 61 -5.8375 1.00000 62 -5.8350 1.00000 63 -5.8321 1.00000 64 -5.7620 1.00000 65 -5.7542 1.00000 66 -5.6844 1.00000 67 -5.6825 1.00000 68 -5.6214 1.00000 69 -5.5992 1.00000 70 -5.5844 1.00000 71 -5.5160 1.00000 72 -5.5055 1.00000 73 -5.4952 1.00000 74 -5.4922 1.00000 75 -5.4269 1.00000 76 -5.4239 1.00000 77 -5.3372 1.00000 78 -5.3034 1.00000 79 -5.2583 1.00000 80 -5.1872 1.00000 81 -5.1695 1.00000 82 -5.1278 1.00000 83 -5.1232 1.00000 84 -5.0818 1.00000 85 -5.0734 1.00000 86 -5.0430 1.00000 87 -4.9776 1.00000 88 -4.9719 1.00000 89 -4.9517 1.00000 90 -4.9440 1.00000 91 -4.9104 1.00000 92 -4.9061 1.00000 93 -4.8894 1.00000 94 -4.8756 1.00000 95 -4.8391 1.00000 96 -4.8174 1.00000 97 -4.7808 1.00000 98 -4.7690 1.00000 99 -4.7212 1.00000 100 -4.7144 1.00000 101 -4.6761 1.00000 102 -4.6716 1.00000 103 -4.6527 1.00000 104 -4.6431 1.00000 105 -4.6388 1.00000 106 -4.6012 1.00000 107 -4.5953 1.00000 108 -4.5263 1.00000 109 -4.5216 1.00000 110 -4.4911 1.00000 111 -4.4849 1.00000 112 -4.4577 1.00000 113 -4.4512 1.00000 114 -4.4063 1.00000 115 -4.4030 1.00000 116 -4.3706 1.00000 117 -4.2713 1.00000 118 -4.2667 1.00000 119 -4.2609 1.00000 120 -4.2281 1.00000 121 -4.2235 1.00000 122 -4.1661 1.00000 123 -4.1524 1.00000 124 -4.0851 1.00000 125 -4.0711 1.00000 126 -4.0659 1.00000 127 -4.0646 1.00000 128 -4.0306 1.00000 129 -4.0243 1.00000 130 -3.9755 1.00000 131 -3.9710 1.00000 132 -3.9563 1.00000 133 -3.9547 1.00000 134 -3.9491 1.00000 135 -3.9198 1.00000 136 -3.9010 1.00000 137 -3.8845 1.00000 138 -3.8732 1.00000 139 -3.8571 1.00000 140 -3.8351 1.00000 141 -3.8332 1.00000 142 -3.8182 1.00000 143 -3.7873 1.00000 144 -3.7692 1.00000 145 -3.7484 1.00000 146 -3.6918 1.00000 147 -3.6696 1.00000 148 -3.6609 1.00000 149 -3.6569 1.00000 150 -3.6484 1.00000 151 -3.6420 1.00000 152 -3.6376 1.00000 153 -3.6127 1.00000 154 -3.5810 1.00000 155 -3.5666 1.00000 156 -3.5555 1.00000 157 -3.5292 1.00000 158 -3.5244 1.00000 159 -3.5040 1.00000 160 -3.4955 1.00000 161 -3.4666 1.00000 162 -3.4478 1.00000 163 -3.4453 1.00000 164 -3.4376 1.00000 165 -3.4346 1.00000 166 -3.4216 1.00000 167 -3.3960 1.00000 168 -3.3904 1.00000 169 -3.3818 1.00000 170 -3.3561 1.00000 171 -3.3257 1.00000 172 -3.3187 1.00000 173 -3.3131 1.00000 174 -3.2893 1.00000 175 -3.2816 1.00000 176 -3.2756 1.00000 177 -3.2700 1.00000 178 -3.2590 1.00000 179 -3.2450 1.00000 180 -3.2402 1.00000 181 -3.2203 1.00000 182 -3.1923 1.00000 183 -3.1635 1.00000 184 -3.1571 1.00000 185 -3.1433 1.00000 186 -3.1326 1.00000 187 -3.1242 1.00000 188 -3.1105 1.00000 189 -3.1035 1.00000 190 -3.0916 1.00000 191 -3.0868 1.00000 192 -3.0832 1.00000 193 -3.0800 1.00000 194 -3.0636 1.00000 195 -3.0577 1.00000 196 -3.0480 1.00000 197 -3.0387 1.00000 198 -2.9987 1.00000 199 -2.9789 1.00000 200 -2.9121 1.00000 201 -2.8796 1.00000 202 -2.8709 1.00000 203 -2.8468 1.00000 204 -2.8068 1.00000 205 -2.7903 1.00000 206 -2.7745 1.00000 207 -2.7679 1.00000 208 -2.7417 1.00000 209 -2.7272 1.00000 210 -2.6807 1.00000 211 -2.6628 1.00000 212 -2.6559 1.00000 213 -2.6361 1.00000 214 -2.6192 1.00000 215 -2.5575 1.00000 216 -2.4997 1.00000 217 -2.4930 1.00000 218 -2.4866 1.00000 219 -2.4826 1.00000 220 -2.4597 1.00000 221 -2.4302 1.00000 222 -2.3304 1.00000 223 -2.3276 1.00000 224 -2.3229 1.00000 225 -2.3211 1.00000 226 -2.3156 1.00000 227 -2.3131 1.00000 228 -2.3082 1.00000 229 -2.2902 1.00000 230 -2.2834 1.00000 231 -2.2800 1.00000 232 -2.2589 1.00000 233 -2.2423 1.00000 234 -2.2216 1.00000 235 -2.2169 1.00000 236 -2.2075 1.00000 237 -2.1911 1.00000 238 -2.1158 1.00000 239 -2.1101 1.00000 240 -2.1087 1.00000 241 -2.0999 1.00000 242 -2.0610 1.00000 243 -2.0472 1.00000 244 -2.0232 1.00000 245 -1.9583 1.00000 246 -1.9370 1.00000 247 -1.9114 1.00000 248 -1.8970 1.00000 249 -1.8790 1.00000 250 -1.8636 1.00000 251 -1.8454 1.00000 252 -1.8379 1.00000 253 -1.7592 1.00000 254 -1.7500 1.00000 255 -1.7302 1.00000 256 -1.7184 1.00000 257 -1.6568 1.00000 258 -1.6534 1.00000 259 -1.5709 1.00000 260 -1.5531 1.00000 261 -1.5491 1.00000 262 -1.5244 1.00000 263 -1.5163 1.00000 264 -1.5059 1.00000 265 -1.5034 1.00000 266 -1.4601 1.00000 267 -1.4458 1.00000 268 -1.3763 1.00000 269 -1.3616 1.00000 270 -1.3405 1.00000 271 -1.3379 1.00000 272 -1.3300 1.00000 273 -1.3204 1.00000 274 -1.2920 1.00000 275 -1.2810 1.00000 276 -1.2629 1.00000 277 -1.2579 1.00000 278 -1.2556 1.00000 279 -1.2505 1.00000 280 -1.2389 1.00000 281 -1.2175 1.00000 282 -1.2107 1.00000 283 -1.1952 1.00000 284 -1.1829 1.00000 285 -1.1537 1.00000 286 -1.1350 1.00000 287 -1.1247 1.00000 288 -1.1040 1.00000 289 -1.0932 1.00000 290 -1.0525 1.00000 291 -1.0469 1.00000 292 -1.0057 1.00000 293 -0.9881 1.00000 294 -0.9874 1.00000 295 -0.9789 1.00000 296 -0.9740 1.00000 297 -0.9519 1.00000 298 -0.8272 1.00000 299 -0.8202 1.00000 300 -0.7869 1.00000 301 -0.7727 1.00000 302 -0.7648 1.00000 303 -0.7581 1.00000 304 -0.7161 1.00000 305 -0.7117 1.00000 306 -0.7048 1.00000 307 -0.6562 1.00000 308 -0.6461 1.00000 309 -0.6314 1.00000 310 -0.5953 1.00000 311 -0.5856 1.00000 312 -0.5814 1.00000 313 -0.5648 1.00000 314 -0.5317 1.00000 315 -0.5192 1.00000 316 -0.5162 1.00000 317 -0.4763 1.00000 318 -0.4640 1.00000 319 -0.4628 1.00000 320 -0.4501 1.00000 321 -0.4050 1.00000 322 -0.3986 1.00000 323 -0.3695 1.00000 324 -0.3633 1.00000 325 -0.3423 1.00000 326 -0.3400 1.00000 327 -0.3340 1.00000 328 -0.3225 1.00001 329 -0.3193 1.00002 330 -0.2898 1.00051 331 -0.2824 1.00103 332 -0.2776 1.00158 333 -0.2724 1.00242 334 -0.2681 1.00342 335 -0.2595 1.00636 336 -0.2454 1.01492 337 -0.1683 0.69968 338 -0.1487 0.37647 339 -0.1444 0.30841 340 -0.1401 0.24425 341 -0.0915 -0.03485 342 -0.0863 -0.03197 343 -0.0803 -0.02693 344 -0.0744 -0.02151 345 -0.0725 -0.01980 346 -0.0665 -0.01475 347 -0.0398 -0.00243 348 -0.0377 -0.00205 349 0.0844 -0.00000 350 0.1129 -0.00000 351 0.1239 -0.00000 352 0.1513 -0.00000 353 0.1536 -0.00000 354 0.1800 -0.00000 355 0.1835 -0.00000 356 0.1948 -0.00000 357 0.3858 -0.00000 358 0.5009 -0.00000 359 0.5216 -0.00000 360 0.5242 -0.00000 361 0.6217 -0.00000 362 0.6485 -0.00000 363 0.7049 -0.00000 364 0.7119 -0.00000 365 0.7588 -0.00000 366 1.1207 -0.00000 367 1.3499 0.00000 368 1.4636 0.00000 369 1.4659 0.00000 370 1.5693 0.00000 371 1.6316 0.00000 372 1.7384 0.00000 373 1.7793 0.00000 374 1.8306 0.00000 375 1.8324 0.00000 376 1.9526 0.00000 377 2.0069 0.00000 378 2.1552 0.00000 379 2.1675 0.00000 380 2.3392 0.00000 381 2.3506 0.00000 382 2.8097 0.00000 383 2.8240 0.00000 384 2.8470 0.00000 385 2.8781 0.00000 386 3.0550 0.00000 387 3.1242 0.00000 388 3.3774 0.00000 389 3.3788 0.00000 390 3.4002 0.00000 391 3.4358 0.00000 392 3.8321 0.00000 393 3.8577 0.00000 394 4.0148 0.00000 395 4.0399 0.00000 396 4.1052 0.00000 397 4.1499 0.00000 398 4.1754 0.00000 399 4.3014 0.00000 400 4.3216 0.00000 401 4.4984 0.00000 402 4.7830 0.00000 403 5.0744 0.00000 404 5.1093 0.00000 405 5.1129 0.00000 406 5.2645 0.00000 407 5.3209 0.00000 408 5.3681 0.00000 409 5.4564 0.00000 410 5.4822 0.00000 411 5.5257 0.00000 412 5.5623 0.00000 413 5.6125 0.00000 414 5.6953 0.00000 415 5.7939 0.00000 416 5.8150 0.00000 417 5.8440 0.00000 418 5.9145 0.00000 419 5.9773 0.00000 420 6.0015 0.00000 421 6.0254 0.00000 422 6.0445 0.00000 423 6.0470 0.00000 424 6.0542 0.00000 425 6.1182 0.00000 426 6.1321 0.00000 427 6.1620 0.00000 428 6.2564 0.00000 429 6.3296 0.00000 430 6.4038 0.00000 431 6.4298 0.00000 432 6.6320 0.00000 433 6.6761 0.00000 434 6.7153 0.00000 435 6.7838 0.00000 436 6.7969 0.00000 437 6.8254 0.00000 438 6.8508 0.00000 439 6.8746 0.00000 440 6.9031 0.00000 441 6.9228 0.00000 442 6.9616 0.00000 443 6.9968 0.00000 444 7.0558 0.00000 445 7.0760 0.00000 446 7.1116 0.00000 447 7.2097 0.00000 448 7.3255 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.6614 1.00000 2 -21.6793 1.00000 3 -20.7913 1.00000 4 -19.3904 1.00000 5 -12.0692 1.00000 6 -9.5166 1.00000 7 -9.3718 1.00000 8 -8.8294 1.00000 9 -8.5401 1.00000 10 -8.2193 1.00000 11 -8.2169 1.00000 12 -8.1517 1.00000 13 -7.5468 1.00000 14 -7.4711 1.00000 15 -7.3274 1.00000 16 -7.3265 1.00000 17 -7.2030 1.00000 18 -7.0350 1.00000 19 -7.0020 1.00000 20 -6.9957 1.00000 21 -6.9894 1.00000 22 -6.9829 1.00000 23 -6.8136 1.00000 24 -6.8107 1.00000 25 -6.7715 1.00000 26 -6.7568 1.00000 27 -6.6567 1.00000 28 -6.6546 1.00000 29 -6.6170 1.00000 30 -6.5927 1.00000 31 -6.5866 1.00000 32 -6.5616 1.00000 33 -6.4867 1.00000 34 -6.4829 1.00000 35 -6.4408 1.00000 36 -6.3736 1.00000 37 -6.3720 1.00000 38 -6.3555 1.00000 39 -6.2645 1.00000 40 -6.2568 1.00000 41 -6.2535 1.00000 42 -6.2282 1.00000 43 -6.2253 1.00000 44 -6.1193 1.00000 45 -6.1162 1.00000 46 -6.0998 1.00000 47 -6.0589 1.00000 48 -6.0200 1.00000 49 -6.0059 1.00000 50 -5.9403 1.00000 51 -5.9389 1.00000 52 -5.9214 1.00000 53 -5.9115 1.00000 54 -5.8978 1.00000 55 -5.8902 1.00000 56 -5.8701 1.00000 57 -5.8654 1.00000 58 -5.8540 1.00000 59 -5.8493 1.00000 60 -5.8489 1.00000 61 -5.8379 1.00000 62 -5.8361 1.00000 63 -5.8340 1.00000 64 -5.7611 1.00000 65 -5.7555 1.00000 66 -5.6848 1.00000 67 -5.6821 1.00000 68 -5.6212 1.00000 69 -5.6013 1.00000 70 -5.5848 1.00000 71 -5.5149 1.00000 72 -5.5042 1.00000 73 -5.4959 1.00000 74 -5.4930 1.00000 75 -5.4287 1.00000 76 -5.4260 1.00000 77 -5.3355 1.00000 78 -5.3012 1.00000 79 -5.2642 1.00000 80 -5.1919 1.00000 81 -5.1655 1.00000 82 -5.1270 1.00000 83 -5.1146 1.00000 84 -5.0768 1.00000 85 -5.0717 1.00000 86 -5.0508 1.00000 87 -4.9764 1.00000 88 -4.9687 1.00000 89 -4.9540 1.00000 90 -4.9411 1.00000 91 -4.9101 1.00000 92 -4.9083 1.00000 93 -4.8868 1.00000 94 -4.8735 1.00000 95 -4.8599 1.00000 96 -4.8042 1.00000 97 -4.7827 1.00000 98 -4.7753 1.00000 99 -4.7240 1.00000 100 -4.7138 1.00000 101 -4.6738 1.00000 102 -4.6711 1.00000 103 -4.6516 1.00000 104 -4.6430 1.00000 105 -4.6350 1.00000 106 -4.6045 1.00000 107 -4.5932 1.00000 108 -4.5255 1.00000 109 -4.5209 1.00000 110 -4.4926 1.00000 111 -4.4885 1.00000 112 -4.4583 1.00000 113 -4.4459 1.00000 114 -4.4064 1.00000 115 -4.4046 1.00000 116 -4.3702 1.00000 117 -4.2736 1.00000 118 -4.2677 1.00000 119 -4.2673 1.00000 120 -4.2280 1.00000 121 -4.2182 1.00000 122 -4.1613 1.00000 123 -4.1511 1.00000 124 -4.0894 1.00000 125 -4.0731 1.00000 126 -4.0617 1.00000 127 -4.0541 1.00000 128 -4.0326 1.00000 129 -4.0240 1.00000 130 -3.9767 1.00000 131 -3.9588 1.00000 132 -3.9548 1.00000 133 -3.9488 1.00000 134 -3.9410 1.00000 135 -3.9264 1.00000 136 -3.8926 1.00000 137 -3.8845 1.00000 138 -3.8749 1.00000 139 -3.8623 1.00000 140 -3.8415 1.00000 141 -3.8377 1.00000 142 -3.8260 1.00000 143 -3.7892 1.00000 144 -3.7690 1.00000 145 -3.7532 1.00000 146 -3.6876 1.00000 147 -3.6653 1.00000 148 -3.6604 1.00000 149 -3.6556 1.00000 150 -3.6484 1.00000 151 -3.6394 1.00000 152 -3.6349 1.00000 153 -3.6126 1.00000 154 -3.5734 1.00000 155 -3.5667 1.00000 156 -3.5537 1.00000 157 -3.5348 1.00000 158 -3.5312 1.00000 159 -3.5004 1.00000 160 -3.4929 1.00000 161 -3.4694 1.00000 162 -3.4578 1.00000 163 -3.4542 1.00000 164 -3.4441 1.00000 165 -3.4374 1.00000 166 -3.4320 1.00000 167 -3.4090 1.00000 168 -3.4039 1.00000 169 -3.3820 1.00000 170 -3.3549 1.00000 171 -3.3277 1.00000 172 -3.3217 1.00000 173 -3.3070 1.00000 174 -3.3020 1.00000 175 -3.2953 1.00000 176 -3.2829 1.00000 177 -3.2754 1.00000 178 -3.2610 1.00000 179 -3.2486 1.00000 180 -3.2422 1.00000 181 -3.2265 1.00000 182 -3.1876 1.00000 183 -3.1690 1.00000 184 -3.1622 1.00000 185 -3.1394 1.00000 186 -3.1302 1.00000 187 -3.1236 1.00000 188 -3.1074 1.00000 189 -3.0897 1.00000 190 -3.0858 1.00000 191 -3.0842 1.00000 192 -3.0737 1.00000 193 -3.0641 1.00000 194 -3.0596 1.00000 195 -3.0515 1.00000 196 -3.0505 1.00000 197 -3.0418 1.00000 198 -2.9796 1.00000 199 -2.9664 1.00000 200 -2.9099 1.00000 201 -2.8879 1.00000 202 -2.8794 1.00000 203 -2.8328 1.00000 204 -2.7958 1.00000 205 -2.7878 1.00000 206 -2.7812 1.00000 207 -2.7678 1.00000 208 -2.7443 1.00000 209 -2.7251 1.00000 210 -2.6731 1.00000 211 -2.6691 1.00000 212 -2.6576 1.00000 213 -2.6430 1.00000 214 -2.6212 1.00000 215 -2.5565 1.00000 216 -2.5015 1.00000 217 -2.4955 1.00000 218 -2.4889 1.00000 219 -2.4678 1.00000 220 -2.4600 1.00000 221 -2.4279 1.00000 222 -2.3303 1.00000 223 -2.3276 1.00000 224 -2.3245 1.00000 225 -2.3236 1.00000 226 -2.3169 1.00000 227 -2.3084 1.00000 228 -2.3033 1.00000 229 -2.2939 1.00000 230 -2.2893 1.00000 231 -2.2826 1.00000 232 -2.2608 1.00000 233 -2.2472 1.00000 234 -2.2187 1.00000 235 -2.2120 1.00000 236 -2.2075 1.00000 237 -2.1925 1.00000 238 -2.1240 1.00000 239 -2.1150 1.00000 240 -2.1009 1.00000 241 -2.0972 1.00000 242 -2.0600 1.00000 243 -2.0424 1.00000 244 -2.0318 1.00000 245 -1.9568 1.00000 246 -1.9400 1.00000 247 -1.9085 1.00000 248 -1.9014 1.00000 249 -1.8673 1.00000 250 -1.8567 1.00000 251 -1.8512 1.00000 252 -1.8386 1.00000 253 -1.7561 1.00000 254 -1.7494 1.00000 255 -1.7290 1.00000 256 -1.7188 1.00000 257 -1.6546 1.00000 258 -1.6529 1.00000 259 -1.5652 1.00000 260 -1.5572 1.00000 261 -1.5534 1.00000 262 -1.5242 1.00000 263 -1.5214 1.00000 264 -1.5062 1.00000 265 -1.5000 1.00000 266 -1.4609 1.00000 267 -1.4449 1.00000 268 -1.3755 1.00000 269 -1.3580 1.00000 270 -1.3461 1.00000 271 -1.3398 1.00000 272 -1.3344 1.00000 273 -1.3272 1.00000 274 -1.2843 1.00000 275 -1.2827 1.00000 276 -1.2660 1.00000 277 -1.2570 1.00000 278 -1.2539 1.00000 279 -1.2439 1.00000 280 -1.2408 1.00000 281 -1.2133 1.00000 282 -1.2093 1.00000 283 -1.2012 1.00000 284 -1.1792 1.00000 285 -1.1555 1.00000 286 -1.1401 1.00000 287 -1.1236 1.00000 288 -1.1050 1.00000 289 -1.0856 1.00000 290 -1.0502 1.00000 291 -1.0471 1.00000 292 -1.0011 1.00000 293 -0.9898 1.00000 294 -0.9860 1.00000 295 -0.9798 1.00000 296 -0.9720 1.00000 297 -0.9577 1.00000 298 -0.8248 1.00000 299 -0.8198 1.00000 300 -0.7979 1.00000 301 -0.7758 1.00000 302 -0.7656 1.00000 303 -0.7603 1.00000 304 -0.7194 1.00000 305 -0.7140 1.00000 306 -0.7016 1.00000 307 -0.6581 1.00000 308 -0.6471 1.00000 309 -0.6264 1.00000 310 -0.5964 1.00000 311 -0.5845 1.00000 312 -0.5826 1.00000 313 -0.5648 1.00000 314 -0.5319 1.00000 315 -0.5196 1.00000 316 -0.5168 1.00000 317 -0.4724 1.00000 318 -0.4666 1.00000 319 -0.4608 1.00000 320 -0.4556 1.00000 321 -0.4075 1.00000 322 -0.3972 1.00000 323 -0.3666 1.00000 324 -0.3641 1.00000 325 -0.3455 1.00000 326 -0.3411 1.00000 327 -0.3360 1.00000 328 -0.3279 1.00001 329 -0.3190 1.00002 330 -0.2880 1.00061 331 -0.2833 1.00095 332 -0.2745 1.00204 333 -0.2715 1.00261 334 -0.2615 1.00555 335 -0.2527 1.00985 336 -0.2438 1.01622 337 -0.1598 0.56369 338 -0.1446 0.31075 339 -0.1422 0.27439 340 -0.1347 0.17193 341 -0.0860 -0.03173 342 -0.0825 -0.02889 343 -0.0736 -0.02082 344 -0.0713 -0.01871 345 -0.0694 -0.01715 346 -0.0681 -0.01603 347 -0.0394 -0.00235 348 -0.0380 -0.00210 349 0.0927 -0.00000 350 0.1115 -0.00000 351 0.1237 -0.00000 352 0.1428 -0.00000 353 0.1434 -0.00000 354 0.1758 -0.00000 355 0.1777 -0.00000 356 0.1945 -0.00000 357 0.3844 -0.00000 358 0.5053 -0.00000 359 0.5222 -0.00000 360 0.5226 -0.00000 361 0.6154 -0.00000 362 0.6456 -0.00000 363 0.7030 -0.00000 364 0.7121 -0.00000 365 0.7634 -0.00000 366 1.1191 -0.00000 367 1.3493 0.00000 368 1.4620 0.00000 369 1.4726 0.00000 370 1.5588 0.00000 371 1.6353 0.00000 372 1.7450 0.00000 373 1.7704 0.00000 374 1.8298 0.00000 375 1.8319 0.00000 376 1.9593 0.00000 377 2.0163 0.00000 378 2.1550 0.00000 379 2.1591 0.00000 380 2.3387 0.00000 381 2.3466 0.00000 382 2.8095 0.00000 383 2.8310 0.00000 384 2.8532 0.00000 385 2.8660 0.00000 386 3.0491 0.00000 387 3.1212 0.00000 388 3.3763 0.00000 389 3.3813 0.00000 390 3.4027 0.00000 391 3.4329 0.00000 392 3.8323 0.00000 393 3.8597 0.00000 394 3.9978 0.00000 395 4.0540 0.00000 396 4.0913 0.00000 397 4.1512 0.00000 398 4.1592 0.00000 399 4.2968 0.00000 400 4.3259 0.00000 401 4.4966 0.00000 402 4.8295 0.00000 403 5.0783 0.00000 404 5.1120 0.00000 405 5.1184 0.00000 406 5.2638 0.00000 407 5.2977 0.00000 408 5.3561 0.00000 409 5.4556 0.00000 410 5.4972 0.00000 411 5.5177 0.00000 412 5.5361 0.00000 413 5.5711 0.00000 414 5.7221 0.00000 415 5.7962 0.00000 416 5.8142 0.00000 417 5.8809 0.00000 418 5.9157 0.00000 419 5.9690 0.00000 420 5.9904 0.00000 421 6.0287 0.00000 422 6.0431 0.00000 423 6.0464 0.00000 424 6.0556 0.00000 425 6.0921 0.00000 426 6.1267 0.00000 427 6.1568 0.00000 428 6.2553 0.00000 429 6.3308 0.00000 430 6.4181 0.00000 431 6.4562 0.00000 432 6.6233 0.00000 433 6.6616 0.00000 434 6.7173 0.00000 435 6.7641 0.00000 436 6.8079 0.00000 437 6.8324 0.00000 438 6.8424 0.00000 439 6.8600 0.00000 440 6.8834 0.00000 441 6.9301 0.00000 442 6.9667 0.00000 443 6.9935 0.00000 444 7.0229 0.00000 445 7.0785 0.00000 446 7.1893 0.00000 447 7.2293 0.00000 448 7.3490 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.6615 1.00000 2 -21.6794 1.00000 3 -20.7914 1.00000 4 -19.3905 1.00000 5 -12.0692 1.00000 6 -9.3835 1.00000 7 -9.0491 1.00000 8 -9.0410 1.00000 9 -9.0376 1.00000 10 -8.5401 1.00000 11 -7.7268 1.00000 12 -7.7068 1.00000 13 -7.6992 1.00000 14 -7.4845 1.00000 15 -7.3469 1.00000 16 -7.3447 1.00000 17 -7.3422 1.00000 18 -6.8843 1.00000 19 -6.8771 1.00000 20 -6.8728 1.00000 21 -6.8680 1.00000 22 -6.8653 1.00000 23 -6.8640 1.00000 24 -6.7813 1.00000 25 -6.6455 1.00000 26 -6.5992 1.00000 27 -6.5843 1.00000 28 -6.5757 1.00000 29 -6.5735 1.00000 30 -6.5713 1.00000 31 -6.5150 1.00000 32 -6.5117 1.00000 33 -6.5091 1.00000 34 -6.5082 1.00000 35 -6.5044 1.00000 36 -6.5024 1.00000 37 -6.4880 1.00000 38 -6.3712 1.00000 39 -6.3660 1.00000 40 -6.3602 1.00000 41 -6.3579 1.00000 42 -6.3553 1.00000 43 -6.3511 1.00000 44 -6.3111 1.00000 45 -6.3075 1.00000 46 -6.3028 1.00000 47 -6.0669 1.00000 48 -6.0652 1.00000 49 -6.0621 1.00000 50 -6.0612 1.00000 51 -6.0592 1.00000 52 -6.0584 1.00000 53 -5.9433 1.00000 54 -5.9372 1.00000 55 -5.9335 1.00000 56 -5.8867 1.00000 57 -5.8721 1.00000 58 -5.8672 1.00000 59 -5.8642 1.00000 60 -5.8612 1.00000 61 -5.8582 1.00000 62 -5.6034 1.00000 63 -5.5842 1.00000 64 -5.5805 1.00000 65 -5.5665 1.00000 66 -5.5648 1.00000 67 -5.5614 1.00000 68 -5.5588 1.00000 69 -5.5583 1.00000 70 -5.5489 1.00000 71 -5.5312 1.00000 72 -5.5227 1.00000 73 -5.5188 1.00000 74 -5.4442 1.00000 75 -5.4295 1.00000 76 -5.4229 1.00000 77 -5.4170 1.00000 78 -5.4156 1.00000 79 -5.4128 1.00000 80 -5.3226 1.00000 81 -5.2984 1.00000 82 -5.2942 1.00000 83 -5.2161 1.00000 84 -5.0816 1.00000 85 -5.0794 1.00000 86 -5.0673 1.00000 87 -4.9771 1.00000 88 -4.9492 1.00000 89 -4.9478 1.00000 90 -4.9422 1.00000 91 -4.9408 1.00000 92 -4.9336 1.00000 93 -4.9224 1.00000 94 -4.9191 1.00000 95 -4.9131 1.00000 96 -4.9071 1.00000 97 -4.8891 1.00000 98 -4.8061 1.00000 99 -4.7977 1.00000 100 -4.7966 1.00000 101 -4.7935 1.00000 102 -4.6844 1.00000 103 -4.6140 1.00000 104 -4.6094 1.00000 105 -4.5966 1.00000 106 -4.5925 1.00000 107 -4.5884 1.00000 108 -4.5788 1.00000 109 -4.5718 1.00000 110 -4.4545 1.00000 111 -4.4507 1.00000 112 -4.4476 1.00000 113 -4.3362 1.00000 114 -4.3348 1.00000 115 -4.3260 1.00000 116 -4.2385 1.00000 117 -4.2328 1.00000 118 -4.2245 1.00000 119 -4.2215 1.00000 120 -4.2169 1.00000 121 -4.2137 1.00000 122 -4.2090 1.00000 123 -4.2059 1.00000 124 -4.2019 1.00000 125 -4.1993 1.00000 126 -4.1975 1.00000 127 -4.1885 1.00000 128 -3.9916 1.00000 129 -3.9300 1.00000 130 -3.9267 1.00000 131 -3.9184 1.00000 132 -3.9022 1.00000 133 -3.8920 1.00000 134 -3.8886 1.00000 135 -3.8860 1.00000 136 -3.8791 1.00000 137 -3.8359 1.00000 138 -3.8299 1.00000 139 -3.7942 1.00000 140 -3.7639 1.00000 141 -3.7595 1.00000 142 -3.7549 1.00000 143 -3.7455 1.00000 144 -3.7412 1.00000 145 -3.7311 1.00000 146 -3.7040 1.00000 147 -3.6709 1.00000 148 -3.6508 1.00000 149 -3.6457 1.00000 150 -3.6389 1.00000 151 -3.6386 1.00000 152 -3.6344 1.00000 153 -3.6317 1.00000 154 -3.6124 1.00000 155 -3.6021 1.00000 156 -3.5860 1.00000 157 -3.5751 1.00000 158 -3.5674 1.00000 159 -3.5605 1.00000 160 -3.5516 1.00000 161 -3.5290 1.00000 162 -3.5141 1.00000 163 -3.4992 1.00000 164 -3.4831 1.00000 165 -3.4462 1.00000 166 -3.4384 1.00000 167 -3.4259 1.00000 168 -3.3777 1.00000 169 -3.3618 1.00000 170 -3.3591 1.00000 171 -3.3561 1.00000 172 -3.3512 1.00000 173 -3.3461 1.00000 174 -3.3393 1.00000 175 -3.3375 1.00000 176 -3.3338 1.00000 177 -3.3159 1.00000 178 -3.3047 1.00000 179 -3.2960 1.00000 180 -3.2721 1.00000 181 -3.2645 1.00000 182 -3.2569 1.00000 183 -3.2515 1.00000 184 -3.2153 1.00000 185 -3.2084 1.00000 186 -3.2011 1.00000 187 -3.1834 1.00000 188 -3.1706 1.00000 189 -3.1571 1.00000 190 -3.1123 1.00000 191 -3.0919 1.00000 192 -3.0493 1.00000 193 -3.0360 1.00000 194 -3.0318 1.00000 195 -3.0269 1.00000 196 -3.0117 1.00000 197 -2.9485 1.00000 198 -2.9225 1.00000 199 -2.9168 1.00000 200 -2.9056 1.00000 201 -2.9034 1.00000 202 -2.8840 1.00000 203 -2.8547 1.00000 204 -2.8441 1.00000 205 -2.7799 1.00000 206 -2.7671 1.00000 207 -2.7545 1.00000 208 -2.7342 1.00000 209 -2.7306 1.00000 210 -2.6356 1.00000 211 -2.6218 1.00000 212 -2.6105 1.00000 213 -2.5644 1.00000 214 -2.3655 1.00000 215 -2.3585 1.00000 216 -2.3474 1.00000 217 -2.2807 1.00000 218 -2.2738 1.00000 219 -2.2708 1.00000 220 -2.2678 1.00000 221 -2.2652 1.00000 222 -2.2623 1.00000 223 -2.2369 1.00000 224 -2.2325 1.00000 225 -2.2271 1.00000 226 -2.1830 1.00000 227 -2.1815 1.00000 228 -2.1695 1.00000 229 -2.1631 1.00000 230 -2.1312 1.00000 231 -2.1224 1.00000 232 -2.1161 1.00000 233 -2.1136 1.00000 234 -2.1079 1.00000 235 -2.1057 1.00000 236 -2.0931 1.00000 237 -2.0836 1.00000 238 -2.0740 1.00000 239 -2.0033 1.00000 240 -1.9980 1.00000 241 -1.9922 1.00000 242 -1.9878 1.00000 243 -1.9806 1.00000 244 -1.9777 1.00000 245 -1.9625 1.00000 246 -1.9448 1.00000 247 -1.8835 1.00000 248 -1.8569 1.00000 249 -1.8539 1.00000 250 -1.8457 1.00000 251 -1.8400 1.00000 252 -1.8340 1.00000 253 -1.8254 1.00000 254 -1.8212 1.00000 255 -1.8098 1.00000 256 -1.7939 1.00000 257 -1.7918 1.00000 258 -1.7572 1.00000 259 -1.7531 1.00000 260 -1.7507 1.00000 261 -1.7140 1.00000 262 -1.5292 1.00000 263 -1.5119 1.00000 264 -1.4523 1.00000 265 -1.4133 1.00000 266 -1.4022 1.00000 267 -1.3931 1.00000 268 -1.3513 1.00000 269 -1.3500 1.00000 270 -1.3447 1.00000 271 -1.3412 1.00000 272 -1.3370 1.00000 273 -1.3221 1.00000 274 -1.2426 1.00000 275 -1.2367 1.00000 276 -1.2246 1.00000 277 -1.1421 1.00000 278 -1.1367 1.00000 279 -1.1349 1.00000 280 -1.1317 1.00000 281 -1.1298 1.00000 282 -1.1273 1.00000 283 -1.1153 1.00000 284 -1.0998 1.00000 285 -1.0737 1.00000 286 -1.0056 1.00000 287 -1.0004 1.00000 288 -0.9833 1.00000 289 -0.9774 1.00000 290 -0.9751 1.00000 291 -0.9700 1.00000 292 -0.9674 1.00000 293 -0.9610 1.00000 294 -0.9594 1.00000 295 -0.9550 1.00000 296 -0.9481 1.00000 297 -0.9368 1.00000 298 -0.9322 1.00000 299 -0.9275 1.00000 300 -0.9217 1.00000 301 -0.8653 1.00000 302 -0.8552 1.00000 303 -0.8184 1.00000 304 -0.7641 1.00000 305 -0.6810 1.00000 306 -0.6759 1.00000 307 -0.6736 1.00000 308 -0.6664 1.00000 309 -0.6610 1.00000 310 -0.6547 1.00000 311 -0.5653 1.00000 312 -0.5615 1.00000 313 -0.5586 1.00000 314 -0.4888 1.00000 315 -0.4862 1.00000 316 -0.4835 1.00000 317 -0.4829 1.00000 318 -0.4774 1.00000 319 -0.4660 1.00000 320 -0.4538 1.00000 321 -0.4478 1.00000 322 -0.4416 1.00000 323 -0.3946 1.00000 324 -0.3846 1.00000 325 -0.3839 1.00000 326 -0.3801 1.00000 327 -0.3793 1.00000 328 -0.3777 1.00000 329 -0.3390 1.00000 330 -0.3341 1.00000 331 -0.3318 1.00000 332 -0.3274 1.00001 333 -0.3238 1.00001 334 -0.3230 1.00001 335 -0.3169 1.00003 336 -0.3140 1.00004 337 -0.3097 1.00006 338 -0.3076 1.00008 339 -0.3020 1.00015 340 -0.2878 1.00062 341 -0.2824 1.00102 342 -0.2642 1.00455 343 -0.2240 1.03316 344 -0.0451 -0.00369 345 -0.0414 -0.00277 346 -0.0364 -0.00184 347 -0.0332 -0.00140 348 -0.0279 -0.00087 349 -0.0234 -0.00057 350 0.0082 -0.00002 351 0.0130 -0.00001 352 0.0156 -0.00001 353 0.2989 -0.00000 354 0.2998 -0.00000 355 0.3066 -0.00000 356 0.3095 -0.00000 357 0.3119 -0.00000 358 0.3154 -0.00000 359 0.5269 -0.00000 360 0.5310 -0.00000 361 0.5365 -0.00000 362 0.5398 -0.00000 363 0.5422 -0.00000 364 0.5447 -0.00000 365 0.6376 -0.00000 366 0.6640 -0.00000 367 0.6878 -0.00000 368 1.0104 -0.00000 369 1.0858 -0.00000 370 1.1096 -0.00000 371 1.2333 0.00000 372 1.5643 0.00000 373 1.5761 0.00000 374 1.5828 0.00000 375 1.5958 0.00000 376 1.6493 0.00000 377 1.6738 0.00000 378 2.6198 0.00000 379 2.6343 0.00000 380 2.6807 0.00000 381 2.7470 0.00000 382 2.7799 0.00000 383 2.8411 0.00000 384 3.1483 0.00000 385 3.1517 0.00000 386 3.1572 0.00000 387 3.6205 0.00000 388 3.6268 0.00000 389 3.6326 0.00000 390 3.7975 0.00000 391 3.8512 0.00000 392 3.8642 0.00000 393 3.8739 0.00000 394 3.9033 0.00000 395 3.9246 0.00000 396 4.0879 0.00000 397 4.0943 0.00000 398 4.1198 0.00000 399 4.4448 0.00000 400 4.4984 0.00000 401 4.4996 0.00000 402 4.5395 0.00000 403 4.7506 0.00000 404 4.7913 0.00000 405 4.8030 0.00000 406 4.8318 0.00000 407 5.1640 0.00000 408 5.2616 0.00000 409 5.3845 0.00000 410 5.4171 0.00000 411 5.4394 0.00000 412 5.5541 0.00000 413 5.6317 0.00000 414 5.7608 0.00000 415 5.7738 0.00000 416 5.7852 0.00000 417 5.8818 0.00000 418 5.9361 0.00000 419 5.9458 0.00000 420 6.0016 0.00000 421 6.0575 0.00000 422 6.0933 0.00000 423 6.1175 0.00000 424 6.1243 0.00000 425 6.1886 0.00000 426 6.4173 0.00000 427 6.4334 0.00000 428 6.4806 0.00000 429 6.4936 0.00000 430 6.5084 0.00000 431 6.5269 0.00000 432 6.5467 0.00000 433 6.5771 0.00000 434 6.6099 0.00000 435 6.6825 0.00000 436 6.7057 0.00000 437 6.7139 0.00000 438 6.8592 0.00000 439 6.9289 0.00000 440 7.0051 0.00000 441 7.0576 0.00000 442 7.0796 0.00000 443 7.1938 0.00000 444 7.2443 0.00000 445 7.2890 0.00000 446 7.4011 0.00000 447 7.4846 0.00000 448 7.5569 0.00000 Fermi energy: -0.1560647433 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6616 1.00000 2 -21.6793 1.00000 3 -20.7914 1.00000 4 -19.3904 1.00000 5 -12.0693 1.00000 6 -9.7559 1.00000 7 -9.3757 1.00000 8 -8.5413 1.00000 9 -8.3904 1.00000 10 -7.9184 1.00000 11 -7.9151 1.00000 12 -7.9131 1.00000 13 -7.9127 1.00000 14 -7.9100 1.00000 15 -7.9064 1.00000 16 -7.5115 1.00000 17 -7.2713 1.00000 18 -7.2292 1.00000 19 -6.9852 1.00000 20 -6.9840 1.00000 21 -6.9808 1.00000 22 -6.8446 1.00000 23 -6.8412 1.00000 24 -6.8405 1.00000 25 -6.8387 1.00000 26 -6.8367 1.00000 27 -6.8235 1.00000 28 -6.8209 1.00000 29 -6.8199 1.00000 30 -6.8177 1.00000 31 -6.7608 1.00000 32 -6.5489 1.00000 33 -6.3801 1.00000 34 -6.3788 1.00000 35 -6.3775 1.00000 36 -6.0998 1.00000 37 -6.0800 1.00000 38 -6.0787 1.00000 39 -6.0749 1.00000 40 -6.0744 1.00000 41 -6.0715 1.00000 42 -6.0698 1.00000 43 -6.0675 1.00000 44 -6.0663 1.00000 45 -6.0653 1.00000 46 -6.0634 1.00000 47 -6.0611 1.00000 48 -6.0604 1.00000 49 -6.0570 1.00000 50 -6.0556 1.00000 51 -5.9759 1.00000 52 -5.9709 1.00000 53 -5.9702 1.00000 54 -5.9138 1.00000 55 -5.9109 1.00000 56 -5.9090 1.00000 57 -5.9068 1.00000 58 -5.9053 1.00000 59 -5.9027 1.00000 60 -5.7534 1.00000 61 -5.7186 1.00000 62 -5.7157 1.00000 63 -5.7129 1.00000 64 -5.7106 1.00000 65 -5.7056 1.00000 66 -5.5936 1.00000 67 -5.5915 1.00000 68 -5.5873 1.00000 69 -5.5857 1.00000 70 -5.5834 1.00000 71 -5.5820 1.00000 72 -5.3213 1.00000 73 -5.2419 1.00000 74 -5.2408 1.00000 75 -5.2384 1.00000 76 -5.2375 1.00000 77 -5.2362 1.00000 78 -5.2179 1.00000 79 -5.1509 1.00000 80 -5.1437 1.00000 81 -5.1143 1.00000 82 -5.0998 1.00000 83 -5.0879 1.00000 84 -5.0773 1.00000 85 -5.0743 1.00000 86 -5.0728 1.00000 87 -5.0595 1.00000 88 -5.0391 1.00000 89 -5.0362 1.00000 90 -5.0336 1.00000 91 -5.0327 1.00000 92 -5.0316 1.00000 93 -5.0142 1.00000 94 -4.8312 1.00000 95 -4.6399 1.00000 96 -4.6369 1.00000 97 -4.6259 1.00000 98 -4.6227 1.00000 99 -4.6192 1.00000 100 -4.6109 1.00000 101 -4.5783 1.00000 102 -4.5740 1.00000 103 -4.5710 1.00000 104 -4.5674 1.00000 105 -4.5652 1.00000 106 -4.5641 1.00000 107 -4.5621 1.00000 108 -4.5613 1.00000 109 -4.5596 1.00000 110 -4.5572 1.00000 111 -4.5526 1.00000 112 -4.5352 1.00000 113 -4.4421 1.00000 114 -4.4353 1.00000 115 -4.4320 1.00000 116 -4.4308 1.00000 117 -4.4276 1.00000 118 -4.4269 1.00000 119 -4.1752 1.00000 120 -4.1630 1.00000 121 -4.1490 1.00000 122 -4.1457 1.00000 123 -4.1402 1.00000 124 -4.1338 1.00000 125 -4.1311 1.00000 126 -4.1268 1.00000 127 -4.1239 1.00000 128 -4.0607 1.00000 129 -4.0590 1.00000 130 -4.0532 1.00000 131 -4.0164 1.00000 132 -3.9975 1.00000 133 -3.9914 1.00000 134 -3.9858 1.00000 135 -3.9838 1.00000 136 -3.9755 1.00000 137 -3.9748 1.00000 138 -3.9080 1.00000 139 -3.8426 1.00000 140 -3.8398 1.00000 141 -3.8387 1.00000 142 -3.8347 1.00000 143 -3.8298 1.00000 144 -3.8270 1.00000 145 -3.8196 1.00000 146 -3.8194 1.00000 147 -3.7866 1.00000 148 -3.7081 1.00000 149 -3.7063 1.00000 150 -3.6875 1.00000 151 -3.6118 1.00000 152 -3.6074 1.00000 153 -3.6032 1.00000 154 -3.6015 1.00000 155 -3.5994 1.00000 156 -3.5915 1.00000 157 -3.5142 1.00000 158 -3.5095 1.00000 159 -3.5044 1.00000 160 -3.4359 1.00000 161 -3.3561 1.00000 162 -3.3525 1.00000 163 -3.3492 1.00000 164 -3.3469 1.00000 165 -3.3431 1.00000 166 -3.3389 1.00000 167 -3.2703 1.00000 168 -3.2466 1.00000 169 -3.2458 1.00000 170 -3.2367 1.00000 171 -3.2339 1.00000 172 -3.2315 1.00000 173 -3.2239 1.00000 174 -3.1937 1.00000 175 -3.1896 1.00000 176 -3.1763 1.00000 177 -3.1706 1.00000 178 -3.1618 1.00000 179 -3.1593 1.00000 180 -3.1562 1.00000 181 -3.1535 1.00000 182 -3.1522 1.00000 183 -3.1490 1.00000 184 -3.1460 1.00000 185 -3.1446 1.00000 186 -3.1434 1.00000 187 -3.1422 1.00000 188 -3.1391 1.00000 189 -3.1348 1.00000 190 -3.1326 1.00000 191 -3.1281 1.00000 192 -3.1254 1.00000 193 -3.1225 1.00000 194 -3.1006 1.00000 195 -3.0379 1.00000 196 -3.0217 1.00000 197 -3.0158 1.00000 198 -3.0127 1.00000 199 -3.0087 1.00000 200 -3.0047 1.00000 201 -2.9880 1.00000 202 -2.9600 1.00000 203 -2.9541 1.00000 204 -2.9455 1.00000 205 -2.9407 1.00000 206 -2.9364 1.00000 207 -2.8919 1.00000 208 -2.8696 1.00000 209 -2.8651 1.00000 210 -2.8518 1.00000 211 -2.8493 1.00000 212 -2.8360 1.00000 213 -2.8269 1.00000 214 -2.8240 1.00000 215 -2.8148 1.00000 216 -2.6893 1.00000 217 -2.5607 1.00000 218 -2.4959 1.00000 219 -2.4510 1.00000 220 -2.4495 1.00000 221 -2.4420 1.00000 222 -2.4404 1.00000 223 -2.4367 1.00000 224 -2.4345 1.00000 225 -2.3877 1.00000 226 -2.3847 1.00000 227 -2.3796 1.00000 228 -2.3789 1.00000 229 -2.3751 1.00000 230 -2.3594 1.00000 231 -2.3247 1.00000 232 -2.3181 1.00000 233 -2.3138 1.00000 234 -2.2623 1.00000 235 -2.2396 1.00000 236 -2.2307 1.00000 237 -2.1782 1.00000 238 -2.1732 1.00000 239 -2.1726 1.00000 240 -2.1680 1.00000 241 -2.1674 1.00000 242 -2.1626 1.00000 243 -2.0913 1.00000 244 -2.0844 1.00000 245 -2.0838 1.00000 246 -2.0744 1.00000 247 -2.0533 1.00000 248 -1.9725 1.00000 249 -1.8023 1.00000 250 -1.7926 1.00000 251 -1.7869 1.00000 252 -1.7830 1.00000 253 -1.7825 1.00000 254 -1.7771 1.00000 255 -1.7429 1.00000 256 -1.7258 1.00000 257 -1.7087 1.00000 258 -1.7044 1.00000 259 -1.7008 1.00000 260 -1.6981 1.00000 261 -1.6969 1.00000 262 -1.6926 1.00000 263 -1.6699 1.00000 264 -1.6696 1.00000 265 -1.6660 1.00000 266 -1.6626 1.00000 267 -1.6610 1.00000 268 -1.6558 1.00000 269 -1.4972 1.00000 270 -1.4935 1.00000 271 -1.4888 1.00000 272 -1.4837 1.00000 273 -1.4829 1.00000 274 -1.4796 1.00000 275 -1.4345 1.00000 276 -1.4255 1.00000 277 -1.4239 1.00000 278 -1.4167 1.00000 279 -1.4097 1.00000 280 -1.3830 1.00000 281 -1.3767 1.00000 282 -1.3695 1.00000 283 -1.3682 1.00000 284 -1.3624 1.00000 285 -1.3465 1.00000 286 -1.3367 1.00000 287 -1.3333 1.00000 288 -1.2368 1.00000 289 -1.2189 1.00000 290 -1.2149 1.00000 291 -1.2109 1.00000 292 -1.2061 1.00000 293 -1.2006 1.00000 294 -1.1951 1.00000 295 -1.1005 1.00000 296 -1.0975 1.00000 297 -1.0942 1.00000 298 -0.9204 1.00000 299 -0.9136 1.00000 300 -0.8916 1.00000 301 -0.6959 1.00000 302 -0.6918 1.00000 303 -0.6885 1.00000 304 -0.6881 1.00000 305 -0.6850 1.00000 306 -0.6836 1.00000 307 -0.6239 1.00000 308 -0.6197 1.00000 309 -0.5447 1.00000 310 -0.4978 1.00000 311 -0.4927 1.00000 312 -0.4882 1.00000 313 -0.4867 1.00000 314 -0.4748 1.00000 315 -0.4398 1.00000 316 -0.3745 1.00000 317 -0.3638 1.00000 318 -0.3423 1.00000 319 -0.2884 1.00059 320 -0.2868 1.00069 321 -0.2853 1.00078 322 -0.1816 0.87613 323 -0.1697 0.72105 324 -0.1249 0.07020 325 -0.1239 0.06161 326 -0.1194 0.02918 327 -0.1183 0.02230 328 -0.1157 0.00822 329 -0.1122 -0.00725 330 -0.1114 -0.01022 331 -0.1092 -0.01727 332 -0.1081 -0.02035 333 -0.1012 -0.03249 334 -0.0989 -0.03432 335 -0.0939 -0.03541 336 -0.0547 -0.00730 337 -0.0541 -0.00704 338 -0.0510 -0.00570 339 0.0878 -0.00000 340 0.1054 -0.00000 341 0.1107 -0.00000 342 0.1223 -0.00000 343 0.1243 -0.00000 344 0.1267 -0.00000 345 0.1283 -0.00000 346 0.1298 -0.00000 347 0.1421 -0.00000 348 0.1452 -0.00000 349 0.1486 -0.00000 350 0.1494 -0.00000 351 0.1519 -0.00000 352 0.1535 -0.00000 353 0.2254 -0.00000 354 0.4312 -0.00000 355 0.4332 -0.00000 356 0.4343 -0.00000 357 0.4578 -0.00000 358 0.4584 -0.00000 359 0.4598 -0.00000 360 0.5105 -0.00000 361 0.7763 -0.00000 362 0.7965 -0.00000 363 0.8217 -0.00000 364 1.1589 -0.00000 365 1.9124 0.00000 366 1.9138 0.00000 367 1.9142 0.00000 368 1.9153 0.00000 369 1.9167 0.00000 370 1.9174 0.00000 371 2.1818 0.00000 372 2.2079 0.00000 373 2.2207 0.00000 374 2.2292 0.00000 375 2.2348 0.00000 376 2.2431 0.00000 377 2.2661 0.00000 378 2.2762 0.00000 379 2.3640 0.00000 380 2.4399 0.00000 381 2.4502 0.00000 382 2.4538 0.00000 383 2.4550 0.00000 384 2.4719 0.00000 385 2.5074 0.00000 386 2.5786 0.00000 387 2.5867 0.00000 388 2.5922 0.00000 389 2.9229 0.00000 390 2.9256 0.00000 391 2.9385 0.00000 392 3.5227 0.00000 393 3.5564 0.00000 394 3.5604 0.00000 395 3.5778 0.00000 396 3.5959 0.00000 397 3.6283 0.00000 398 4.3331 0.00000 399 4.4531 0.00000 400 4.4835 0.00000 401 4.5275 0.00000 402 4.5495 0.00000 403 4.6331 0.00000 404 4.7010 0.00000 405 4.7771 0.00000 406 5.1274 0.00000 407 5.2873 0.00000 408 5.3615 0.00000 409 5.3994 0.00000 410 5.4248 0.00000 411 5.4380 0.00000 412 5.4697 0.00000 413 5.4713 0.00000 414 5.5517 0.00000 415 5.8059 0.00000 416 5.8750 0.00000 417 5.8806 0.00000 418 5.9291 0.00000 419 5.9859 0.00000 420 5.9954 0.00000 421 6.0096 0.00000 422 6.1616 0.00000 423 6.2561 0.00000 424 6.3279 0.00000 425 6.4024 0.00000 426 6.4218 0.00000 427 6.4593 0.00000 428 6.4635 0.00000 429 6.5047 0.00000 430 6.6050 0.00000 431 6.7136 0.00000 432 6.7254 0.00000 433 6.8423 0.00000 434 6.8825 0.00000 435 6.8946 0.00000 436 6.9437 0.00000 437 7.0310 0.00000 438 7.1866 0.00000 439 7.2058 0.00000 440 7.2364 0.00000 441 7.2987 0.00000 442 7.3527 0.00000 443 7.4297 0.00000 444 7.4958 0.00000 445 7.5238 0.00000 446 7.5907 0.00000 447 8.5424 0.00000 448 8.9135 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.6614 1.00000 2 -21.6793 1.00000 3 -20.7913 1.00000 4 -19.3904 1.00000 5 -12.0692 1.00000 6 -9.5163 1.00000 7 -9.3720 1.00000 8 -8.8288 1.00000 9 -8.5410 1.00000 10 -8.2188 1.00000 11 -8.2173 1.00000 12 -8.1521 1.00000 13 -7.5480 1.00000 14 -7.4702 1.00000 15 -7.3292 1.00000 16 -7.3266 1.00000 17 -7.2001 1.00000 18 -7.0357 1.00000 19 -7.0014 1.00000 20 -6.9937 1.00000 21 -6.9876 1.00000 22 -6.9827 1.00000 23 -6.8143 1.00000 24 -6.8120 1.00000 25 -6.7709 1.00000 26 -6.7571 1.00000 27 -6.6561 1.00000 28 -6.6546 1.00000 29 -6.6187 1.00000 30 -6.5909 1.00000 31 -6.5888 1.00000 32 -6.5667 1.00000 33 -6.4858 1.00000 34 -6.4772 1.00000 35 -6.4427 1.00000 36 -6.3731 1.00000 37 -6.3712 1.00000 38 -6.3575 1.00000 39 -6.2658 1.00000 40 -6.2554 1.00000 41 -6.2534 1.00000 42 -6.2286 1.00000 43 -6.2247 1.00000 44 -6.1193 1.00000 45 -6.1135 1.00000 46 -6.1039 1.00000 47 -6.0659 1.00000 48 -6.0140 1.00000 49 -6.0072 1.00000 50 -5.9430 1.00000 51 -5.9412 1.00000 52 -5.9168 1.00000 53 -5.9130 1.00000 54 -5.8934 1.00000 55 -5.8892 1.00000 56 -5.8804 1.00000 57 -5.8666 1.00000 58 -5.8534 1.00000 59 -5.8516 1.00000 60 -5.8452 1.00000 61 -5.8391 1.00000 62 -5.8365 1.00000 63 -5.8316 1.00000 64 -5.7565 1.00000 65 -5.7549 1.00000 66 -5.6840 1.00000 67 -5.6812 1.00000 68 -5.6274 1.00000 69 -5.5952 1.00000 70 -5.5857 1.00000 71 -5.5119 1.00000 72 -5.5060 1.00000 73 -5.4952 1.00000 74 -5.4910 1.00000 75 -5.4261 1.00000 76 -5.4243 1.00000 77 -5.3245 1.00000 78 -5.3026 1.00000 79 -5.2640 1.00000 80 -5.1927 1.00000 81 -5.1809 1.00000 82 -5.1272 1.00000 83 -5.1236 1.00000 84 -5.0820 1.00000 85 -5.0657 1.00000 86 -5.0440 1.00000 87 -4.9792 1.00000 88 -4.9701 1.00000 89 -4.9548 1.00000 90 -4.9465 1.00000 91 -4.9108 1.00000 92 -4.9080 1.00000 93 -4.8891 1.00000 94 -4.8696 1.00000 95 -4.8433 1.00000 96 -4.8172 1.00000 97 -4.7813 1.00000 98 -4.7694 1.00000 99 -4.7195 1.00000 100 -4.7145 1.00000 101 -4.6768 1.00000 102 -4.6729 1.00000 103 -4.6519 1.00000 104 -4.6460 1.00000 105 -4.6354 1.00000 106 -4.6026 1.00000 107 -4.5978 1.00000 108 -4.5255 1.00000 109 -4.5232 1.00000 110 -4.4976 1.00000 111 -4.4769 1.00000 112 -4.4562 1.00000 113 -4.4522 1.00000 114 -4.4062 1.00000 115 -4.4029 1.00000 116 -4.3699 1.00000 117 -4.2759 1.00000 118 -4.2679 1.00000 119 -4.2588 1.00000 120 -4.2274 1.00000 121 -4.2216 1.00000 122 -4.1624 1.00000 123 -4.1517 1.00000 124 -4.0832 1.00000 125 -4.0690 1.00000 126 -4.0644 1.00000 127 -4.0608 1.00000 128 -4.0311 1.00000 129 -4.0279 1.00000 130 -3.9865 1.00000 131 -3.9650 1.00000 132 -3.9573 1.00000 133 -3.9542 1.00000 134 -3.9443 1.00000 135 -3.9135 1.00000 136 -3.8946 1.00000 137 -3.8852 1.00000 138 -3.8728 1.00000 139 -3.8561 1.00000 140 -3.8393 1.00000 141 -3.8353 1.00000 142 -3.8278 1.00000 143 -3.7946 1.00000 144 -3.7696 1.00000 145 -3.7477 1.00000 146 -3.6878 1.00000 147 -3.6703 1.00000 148 -3.6668 1.00000 149 -3.6541 1.00000 150 -3.6515 1.00000 151 -3.6397 1.00000 152 -3.6375 1.00000 153 -3.6142 1.00000 154 -3.5845 1.00000 155 -3.5672 1.00000 156 -3.5542 1.00000 157 -3.5316 1.00000 158 -3.5252 1.00000 159 -3.5078 1.00000 160 -3.4931 1.00000 161 -3.4645 1.00000 162 -3.4507 1.00000 163 -3.4456 1.00000 164 -3.4434 1.00000 165 -3.4333 1.00000 166 -3.4282 1.00000 167 -3.3990 1.00000 168 -3.3851 1.00000 169 -3.3822 1.00000 170 -3.3620 1.00000 171 -3.3290 1.00000 172 -3.3215 1.00000 173 -3.3112 1.00000 174 -3.2991 1.00000 175 -3.2838 1.00000 176 -3.2787 1.00000 177 -3.2677 1.00000 178 -3.2589 1.00000 179 -3.2443 1.00000 180 -3.2402 1.00000 181 -3.2237 1.00000 182 -3.1905 1.00000 183 -3.1630 1.00000 184 -3.1554 1.00000 185 -3.1411 1.00000 186 -3.1282 1.00000 187 -3.1239 1.00000 188 -3.1167 1.00000 189 -3.1006 1.00000 190 -3.0915 1.00000 191 -3.0837 1.00000 192 -3.0796 1.00000 193 -3.0788 1.00000 194 -3.0573 1.00000 195 -3.0543 1.00000 196 -3.0464 1.00000 197 -3.0394 1.00000 198 -2.9789 1.00000 199 -2.9759 1.00000 200 -2.9125 1.00000 201 -2.8903 1.00000 202 -2.8597 1.00000 203 -2.8451 1.00000 204 -2.8091 1.00000 205 -2.7876 1.00000 206 -2.7749 1.00000 207 -2.7716 1.00000 208 -2.7480 1.00000 209 -2.6968 1.00000 210 -2.6796 1.00000 211 -2.6619 1.00000 212 -2.6590 1.00000 213 -2.6542 1.00000 214 -2.6323 1.00000 215 -2.5344 1.00000 216 -2.5040 1.00000 217 -2.4933 1.00000 218 -2.4882 1.00000 219 -2.4809 1.00000 220 -2.4457 1.00000 221 -2.4385 1.00000 222 -2.3308 1.00000 223 -2.3259 1.00000 224 -2.3229 1.00000 225 -2.3192 1.00000 226 -2.3173 1.00000 227 -2.3126 1.00000 228 -2.3084 1.00000 229 -2.2918 1.00000 230 -2.2849 1.00000 231 -2.2743 1.00000 232 -2.2707 1.00000 233 -2.2466 1.00000 234 -2.2263 1.00000 235 -2.2111 1.00000 236 -2.2059 1.00000 237 -2.1892 1.00000 238 -2.1205 1.00000 239 -2.1188 1.00000 240 -2.1025 1.00000 241 -2.0934 1.00000 242 -2.0561 1.00000 243 -2.0519 1.00000 244 -2.0278 1.00000 245 -1.9768 1.00000 246 -1.9378 1.00000 247 -1.9113 1.00000 248 -1.8902 1.00000 249 -1.8754 1.00000 250 -1.8641 1.00000 251 -1.8465 1.00000 252 -1.8370 1.00000 253 -1.7565 1.00000 254 -1.7484 1.00000 255 -1.7302 1.00000 256 -1.7030 1.00000 257 -1.6572 1.00000 258 -1.6550 1.00000 259 -1.5680 1.00000 260 -1.5519 1.00000 261 -1.5468 1.00000 262 -1.5237 1.00000 263 -1.5206 1.00000 264 -1.5060 1.00000 265 -1.5027 1.00000 266 -1.4596 1.00000 267 -1.4505 1.00000 268 -1.3792 1.00000 269 -1.3619 1.00000 270 -1.3428 1.00000 271 -1.3387 1.00000 272 -1.3343 1.00000 273 -1.3230 1.00000 274 -1.2905 1.00000 275 -1.2778 1.00000 276 -1.2634 1.00000 277 -1.2587 1.00000 278 -1.2541 1.00000 279 -1.2503 1.00000 280 -1.2392 1.00000 281 -1.2174 1.00000 282 -1.2094 1.00000 283 -1.2005 1.00000 284 -1.1695 1.00000 285 -1.1577 1.00000 286 -1.1309 1.00000 287 -1.1243 1.00000 288 -1.1015 1.00000 289 -1.0884 1.00000 290 -1.0518 1.00000 291 -1.0474 1.00000 292 -1.0064 1.00000 293 -0.9882 1.00000 294 -0.9874 1.00000 295 -0.9849 1.00000 296 -0.9753 1.00000 297 -0.9488 1.00000 298 -0.8265 1.00000 299 -0.8226 1.00000 300 -0.7845 1.00000 301 -0.7719 1.00000 302 -0.7656 1.00000 303 -0.7584 1.00000 304 -0.7307 1.00000 305 -0.7117 1.00000 306 -0.7022 1.00000 307 -0.6557 1.00000 308 -0.6464 1.00000 309 -0.6289 1.00000 310 -0.5981 1.00000 311 -0.5838 1.00000 312 -0.5813 1.00000 313 -0.5716 1.00000 314 -0.5312 1.00000 315 -0.5194 1.00000 316 -0.5161 1.00000 317 -0.4711 1.00000 318 -0.4679 1.00000 319 -0.4607 1.00000 320 -0.4530 1.00000 321 -0.4037 1.00000 322 -0.3978 1.00000 323 -0.3659 1.00000 324 -0.3638 1.00000 325 -0.3444 1.00000 326 -0.3396 1.00000 327 -0.3372 1.00000 328 -0.3215 1.00001 329 -0.3198 1.00002 330 -0.2888 1.00056 331 -0.2834 1.00094 332 -0.2745 1.00204 333 -0.2722 1.00247 334 -0.2698 1.00297 335 -0.2570 1.00750 336 -0.2479 1.01306 337 -0.1658 0.66113 338 -0.1472 0.35192 339 -0.1438 0.29965 340 -0.1402 0.24627 341 -0.0908 -0.03457 342 -0.0858 -0.03155 343 -0.0796 -0.02633 344 -0.0716 -0.01899 345 -0.0703 -0.01787 346 -0.0675 -0.01559 347 -0.0403 -0.00254 348 -0.0378 -0.00207 349 0.0832 -0.00000 350 0.1162 -0.00000 351 0.1234 -0.00000 352 0.1484 -0.00000 353 0.1510 -0.00000 354 0.1790 -0.00000 355 0.1825 -0.00000 356 0.1943 -0.00000 357 0.3862 -0.00000 358 0.5001 -0.00000 359 0.5220 -0.00000 360 0.5231 -0.00000 361 0.6177 -0.00000 362 0.6504 -0.00000 363 0.7030 -0.00000 364 0.7056 -0.00000 365 0.7457 -0.00000 366 1.1123 -0.00000 367 1.3596 0.00000 368 1.4641 0.00000 369 1.4684 0.00000 370 1.5783 0.00000 371 1.6394 0.00000 372 1.7340 0.00000 373 1.7847 0.00000 374 1.8318 0.00000 375 1.8345 0.00000 376 1.9463 0.00000 377 1.9962 0.00000 378 2.1593 0.00000 379 2.1693 0.00000 380 2.3419 0.00000 381 2.3549 0.00000 382 2.8022 0.00000 383 2.8270 0.00000 384 2.8460 0.00000 385 2.8808 0.00000 386 3.0612 0.00000 387 3.1312 0.00000 388 3.3761 0.00000 389 3.3794 0.00000 390 3.4054 0.00000 391 3.4300 0.00000 392 3.8186 0.00000 393 3.8699 0.00000 394 4.0141 0.00000 395 4.0456 0.00000 396 4.0902 0.00000 397 4.1519 0.00000 398 4.1712 0.00000 399 4.2974 0.00000 400 4.3232 0.00000 401 4.5066 0.00000 402 4.7915 0.00000 403 5.0998 0.00000 404 5.1111 0.00000 405 5.1239 0.00000 406 5.2734 0.00000 407 5.3154 0.00000 408 5.3785 0.00000 409 5.4608 0.00000 410 5.4904 0.00000 411 5.5156 0.00000 412 5.5560 0.00000 413 5.6083 0.00000 414 5.7912 0.00000 415 5.8091 0.00000 416 5.8129 0.00000 417 5.9261 0.00000 418 5.9460 0.00000 419 5.9876 0.00000 420 5.9996 0.00000 421 6.0363 0.00000 422 6.0427 0.00000 423 6.0494 0.00000 424 6.0615 0.00000 425 6.1173 0.00000 426 6.1334 0.00000 427 6.1717 0.00000 428 6.2601 0.00000 429 6.3992 0.00000 430 6.4573 0.00000 431 6.4962 0.00000 432 6.6334 0.00000 433 6.7032 0.00000 434 6.7391 0.00000 435 6.7691 0.00000 436 6.8120 0.00000 437 6.8376 0.00000 438 6.8707 0.00000 439 6.8950 0.00000 440 6.9130 0.00000 441 6.9219 0.00000 442 6.9633 0.00000 443 7.0021 0.00000 444 7.0167 0.00000 445 7.1053 0.00000 446 7.1535 0.00000 447 7.2247 0.00000 448 7.2945 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.6615 1.00000 2 -21.6793 1.00000 3 -20.7913 1.00000 4 -19.3904 1.00000 5 -12.0692 1.00000 6 -9.5162 1.00000 7 -9.3719 1.00000 8 -8.8286 1.00000 9 -8.5410 1.00000 10 -8.2191 1.00000 11 -8.2174 1.00000 12 -8.1518 1.00000 13 -7.5430 1.00000 14 -7.4763 1.00000 15 -7.3297 1.00000 16 -7.3272 1.00000 17 -7.1991 1.00000 18 -7.0355 1.00000 19 -7.0014 1.00000 20 -6.9929 1.00000 21 -6.9868 1.00000 22 -6.9820 1.00000 23 -6.8143 1.00000 24 -6.8121 1.00000 25 -6.7714 1.00000 26 -6.7570 1.00000 27 -6.6564 1.00000 28 -6.6546 1.00000 29 -6.6213 1.00000 30 -6.5896 1.00000 31 -6.5885 1.00000 32 -6.5596 1.00000 33 -6.4877 1.00000 34 -6.4795 1.00000 35 -6.4441 1.00000 36 -6.3727 1.00000 37 -6.3712 1.00000 38 -6.3580 1.00000 39 -6.2675 1.00000 40 -6.2541 1.00000 41 -6.2528 1.00000 42 -6.2274 1.00000 43 -6.2253 1.00000 44 -6.1190 1.00000 45 -6.1140 1.00000 46 -6.1002 1.00000 47 -6.0605 1.00000 48 -6.0175 1.00000 49 -6.0062 1.00000 50 -5.9465 1.00000 51 -5.9428 1.00000 52 -5.9213 1.00000 53 -5.9142 1.00000 54 -5.8969 1.00000 55 -5.8893 1.00000 56 -5.8749 1.00000 57 -5.8650 1.00000 58 -5.8544 1.00000 59 -5.8520 1.00000 60 -5.8472 1.00000 61 -5.8375 1.00000 62 -5.8350 1.00000 63 -5.8321 1.00000 64 -5.7620 1.00000 65 -5.7542 1.00000 66 -5.6844 1.00000 67 -5.6825 1.00000 68 -5.6214 1.00000 69 -5.5992 1.00000 70 -5.5844 1.00000 71 -5.5160 1.00000 72 -5.5055 1.00000 73 -5.4952 1.00000 74 -5.4922 1.00000 75 -5.4269 1.00000 76 -5.4239 1.00000 77 -5.3372 1.00000 78 -5.3035 1.00000 79 -5.2583 1.00000 80 -5.1872 1.00000 81 -5.1695 1.00000 82 -5.1278 1.00000 83 -5.1232 1.00000 84 -5.0818 1.00000 85 -5.0734 1.00000 86 -5.0430 1.00000 87 -4.9776 1.00000 88 -4.9719 1.00000 89 -4.9517 1.00000 90 -4.9440 1.00000 91 -4.9104 1.00000 92 -4.9061 1.00000 93 -4.8894 1.00000 94 -4.8756 1.00000 95 -4.8391 1.00000 96 -4.8174 1.00000 97 -4.7808 1.00000 98 -4.7690 1.00000 99 -4.7212 1.00000 100 -4.7144 1.00000 101 -4.6761 1.00000 102 -4.6716 1.00000 103 -4.6527 1.00000 104 -4.6431 1.00000 105 -4.6388 1.00000 106 -4.6012 1.00000 107 -4.5953 1.00000 108 -4.5263 1.00000 109 -4.5216 1.00000 110 -4.4911 1.00000 111 -4.4849 1.00000 112 -4.4577 1.00000 113 -4.4512 1.00000 114 -4.4063 1.00000 115 -4.4030 1.00000 116 -4.3706 1.00000 117 -4.2713 1.00000 118 -4.2667 1.00000 119 -4.2609 1.00000 120 -4.2281 1.00000 121 -4.2235 1.00000 122 -4.1661 1.00000 123 -4.1524 1.00000 124 -4.0851 1.00000 125 -4.0711 1.00000 126 -4.0659 1.00000 127 -4.0646 1.00000 128 -4.0306 1.00000 129 -4.0243 1.00000 130 -3.9756 1.00000 131 -3.9710 1.00000 132 -3.9563 1.00000 133 -3.9547 1.00000 134 -3.9491 1.00000 135 -3.9198 1.00000 136 -3.9010 1.00000 137 -3.8845 1.00000 138 -3.8732 1.00000 139 -3.8571 1.00000 140 -3.8351 1.00000 141 -3.8332 1.00000 142 -3.8182 1.00000 143 -3.7873 1.00000 144 -3.7692 1.00000 145 -3.7484 1.00000 146 -3.6918 1.00000 147 -3.6696 1.00000 148 -3.6609 1.00000 149 -3.6569 1.00000 150 -3.6484 1.00000 151 -3.6420 1.00000 152 -3.6376 1.00000 153 -3.6127 1.00000 154 -3.5810 1.00000 155 -3.5666 1.00000 156 -3.5555 1.00000 157 -3.5292 1.00000 158 -3.5244 1.00000 159 -3.5040 1.00000 160 -3.4955 1.00000 161 -3.4667 1.00000 162 -3.4478 1.00000 163 -3.4453 1.00000 164 -3.4376 1.00000 165 -3.4346 1.00000 166 -3.4216 1.00000 167 -3.3960 1.00000 168 -3.3904 1.00000 169 -3.3818 1.00000 170 -3.3561 1.00000 171 -3.3257 1.00000 172 -3.3187 1.00000 173 -3.3131 1.00000 174 -3.2893 1.00000 175 -3.2816 1.00000 176 -3.2756 1.00000 177 -3.2700 1.00000 178 -3.2590 1.00000 179 -3.2450 1.00000 180 -3.2402 1.00000 181 -3.2203 1.00000 182 -3.1923 1.00000 183 -3.1635 1.00000 184 -3.1571 1.00000 185 -3.1433 1.00000 186 -3.1327 1.00000 187 -3.1243 1.00000 188 -3.1105 1.00000 189 -3.1035 1.00000 190 -3.0916 1.00000 191 -3.0868 1.00000 192 -3.0832 1.00000 193 -3.0800 1.00000 194 -3.0636 1.00000 195 -3.0577 1.00000 196 -3.0480 1.00000 197 -3.0387 1.00000 198 -2.9987 1.00000 199 -2.9789 1.00000 200 -2.9121 1.00000 201 -2.8796 1.00000 202 -2.8709 1.00000 203 -2.8468 1.00000 204 -2.8068 1.00000 205 -2.7903 1.00000 206 -2.7745 1.00000 207 -2.7679 1.00000 208 -2.7417 1.00000 209 -2.7273 1.00000 210 -2.6807 1.00000 211 -2.6629 1.00000 212 -2.6559 1.00000 213 -2.6361 1.00000 214 -2.6192 1.00000 215 -2.5575 1.00000 216 -2.4997 1.00000 217 -2.4930 1.00000 218 -2.4866 1.00000 219 -2.4826 1.00000 220 -2.4597 1.00000 221 -2.4302 1.00000 222 -2.3304 1.00000 223 -2.3276 1.00000 224 -2.3229 1.00000 225 -2.3211 1.00000 226 -2.3156 1.00000 227 -2.3131 1.00000 228 -2.3082 1.00000 229 -2.2902 1.00000 230 -2.2834 1.00000 231 -2.2800 1.00000 232 -2.2590 1.00000 233 -2.2423 1.00000 234 -2.2216 1.00000 235 -2.2169 1.00000 236 -2.2075 1.00000 237 -2.1911 1.00000 238 -2.1158 1.00000 239 -2.1101 1.00000 240 -2.1087 1.00000 241 -2.0999 1.00000 242 -2.0610 1.00000 243 -2.0472 1.00000 244 -2.0232 1.00000 245 -1.9583 1.00000 246 -1.9370 1.00000 247 -1.9114 1.00000 248 -1.8970 1.00000 249 -1.8790 1.00000 250 -1.8637 1.00000 251 -1.8454 1.00000 252 -1.8379 1.00000 253 -1.7592 1.00000 254 -1.7500 1.00000 255 -1.7302 1.00000 256 -1.7184 1.00000 257 -1.6568 1.00000 258 -1.6534 1.00000 259 -1.5709 1.00000 260 -1.5531 1.00000 261 -1.5491 1.00000 262 -1.5244 1.00000 263 -1.5163 1.00000 264 -1.5059 1.00000 265 -1.5034 1.00000 266 -1.4601 1.00000 267 -1.4458 1.00000 268 -1.3763 1.00000 269 -1.3616 1.00000 270 -1.3405 1.00000 271 -1.3379 1.00000 272 -1.3300 1.00000 273 -1.3204 1.00000 274 -1.2920 1.00000 275 -1.2810 1.00000 276 -1.2629 1.00000 277 -1.2579 1.00000 278 -1.2556 1.00000 279 -1.2505 1.00000 280 -1.2389 1.00000 281 -1.2175 1.00000 282 -1.2107 1.00000 283 -1.1952 1.00000 284 -1.1829 1.00000 285 -1.1537 1.00000 286 -1.1350 1.00000 287 -1.1247 1.00000 288 -1.1041 1.00000 289 -1.0932 1.00000 290 -1.0525 1.00000 291 -1.0469 1.00000 292 -1.0057 1.00000 293 -0.9881 1.00000 294 -0.9874 1.00000 295 -0.9789 1.00000 296 -0.9740 1.00000 297 -0.9519 1.00000 298 -0.8272 1.00000 299 -0.8202 1.00000 300 -0.7869 1.00000 301 -0.7727 1.00000 302 -0.7648 1.00000 303 -0.7582 1.00000 304 -0.7161 1.00000 305 -0.7117 1.00000 306 -0.7048 1.00000 307 -0.6563 1.00000 308 -0.6461 1.00000 309 -0.6314 1.00000 310 -0.5953 1.00000 311 -0.5856 1.00000 312 -0.5814 1.00000 313 -0.5648 1.00000 314 -0.5317 1.00000 315 -0.5192 1.00000 316 -0.5162 1.00000 317 -0.4763 1.00000 318 -0.4640 1.00000 319 -0.4628 1.00000 320 -0.4501 1.00000 321 -0.4051 1.00000 322 -0.3986 1.00000 323 -0.3695 1.00000 324 -0.3633 1.00000 325 -0.3423 1.00000 326 -0.3400 1.00000 327 -0.3340 1.00000 328 -0.3225 1.00001 329 -0.3193 1.00002 330 -0.2898 1.00051 331 -0.2824 1.00103 332 -0.2776 1.00158 333 -0.2724 1.00242 334 -0.2681 1.00342 335 -0.2595 1.00636 336 -0.2454 1.01492 337 -0.1683 0.69983 338 -0.1487 0.37658 339 -0.1444 0.30854 340 -0.1401 0.24435 341 -0.0915 -0.03485 342 -0.0864 -0.03198 343 -0.0803 -0.02693 344 -0.0744 -0.02151 345 -0.0725 -0.01981 346 -0.0665 -0.01475 347 -0.0398 -0.00243 348 -0.0377 -0.00205 349 0.0844 -0.00000 350 0.1129 -0.00000 351 0.1239 -0.00000 352 0.1513 -0.00000 353 0.1536 -0.00000 354 0.1800 -0.00000 355 0.1835 -0.00000 356 0.1948 -0.00000 357 0.3858 -0.00000 358 0.5009 -0.00000 359 0.5216 -0.00000 360 0.5242 -0.00000 361 0.6217 -0.00000 362 0.6485 -0.00000 363 0.7049 -0.00000 364 0.7119 -0.00000 365 0.7588 -0.00000 366 1.1208 -0.00000 367 1.3499 0.00000 368 1.4636 0.00000 369 1.4659 0.00000 370 1.5693 0.00000 371 1.6316 0.00000 372 1.7384 0.00000 373 1.7793 0.00000 374 1.8306 0.00000 375 1.8324 0.00000 376 1.9526 0.00000 377 2.0069 0.00000 378 2.1552 0.00000 379 2.1675 0.00000 380 2.3392 0.00000 381 2.3506 0.00000 382 2.8097 0.00000 383 2.8240 0.00000 384 2.8470 0.00000 385 2.8781 0.00000 386 3.0550 0.00000 387 3.1242 0.00000 388 3.3774 0.00000 389 3.3788 0.00000 390 3.4002 0.00000 391 3.4358 0.00000 392 3.8321 0.00000 393 3.8577 0.00000 394 4.0149 0.00000 395 4.0400 0.00000 396 4.1052 0.00000 397 4.1499 0.00000 398 4.1755 0.00000 399 4.3014 0.00000 400 4.3216 0.00000 401 4.5008 0.00000 402 4.8004 0.00000 403 5.0844 0.00000 404 5.1108 0.00000 405 5.1133 0.00000 406 5.2716 0.00000 407 5.3219 0.00000 408 5.3943 0.00000 409 5.4740 0.00000 410 5.4837 0.00000 411 5.5264 0.00000 412 5.5641 0.00000 413 5.6262 0.00000 414 5.7273 0.00000 415 5.7957 0.00000 416 5.8153 0.00000 417 5.8844 0.00000 418 5.9555 0.00000 419 5.9912 0.00000 420 6.0122 0.00000 421 6.0334 0.00000 422 6.0448 0.00000 423 6.0483 0.00000 424 6.0555 0.00000 425 6.1237 0.00000 426 6.1407 0.00000 427 6.1742 0.00000 428 6.3128 0.00000 429 6.3920 0.00000 430 6.4597 0.00000 431 6.4956 0.00000 432 6.6498 0.00000 433 6.7004 0.00000 434 6.7533 0.00000 435 6.7899 0.00000 436 6.8120 0.00000 437 6.8279 0.00000 438 6.8581 0.00000 439 6.8979 0.00000 440 6.9252 0.00000 441 6.9658 0.00000 442 7.0008 0.00000 443 7.0534 0.00000 444 7.1462 0.00000 445 7.1847 0.00000 446 7.2627 0.00000 447 7.5217 0.00000 448 8.5466 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.6614 1.00000 2 -21.6793 1.00000 3 -20.7913 1.00000 4 -19.3904 1.00000 5 -12.0692 1.00000 6 -9.5166 1.00000 7 -9.3718 1.00000 8 -8.8294 1.00000 9 -8.5400 1.00000 10 -8.2193 1.00000 11 -8.2169 1.00000 12 -8.1517 1.00000 13 -7.5468 1.00000 14 -7.4711 1.00000 15 -7.3274 1.00000 16 -7.3265 1.00000 17 -7.2030 1.00000 18 -7.0350 1.00000 19 -7.0020 1.00000 20 -6.9957 1.00000 21 -6.9894 1.00000 22 -6.9829 1.00000 23 -6.8136 1.00000 24 -6.8107 1.00000 25 -6.7715 1.00000 26 -6.7568 1.00000 27 -6.6567 1.00000 28 -6.6546 1.00000 29 -6.6170 1.00000 30 -6.5927 1.00000 31 -6.5866 1.00000 32 -6.5616 1.00000 33 -6.4867 1.00000 34 -6.4829 1.00000 35 -6.4408 1.00000 36 -6.3736 1.00000 37 -6.3720 1.00000 38 -6.3555 1.00000 39 -6.2645 1.00000 40 -6.2568 1.00000 41 -6.2535 1.00000 42 -6.2282 1.00000 43 -6.2253 1.00000 44 -6.1193 1.00000 45 -6.1162 1.00000 46 -6.0998 1.00000 47 -6.0589 1.00000 48 -6.0200 1.00000 49 -6.0059 1.00000 50 -5.9403 1.00000 51 -5.9390 1.00000 52 -5.9214 1.00000 53 -5.9115 1.00000 54 -5.8978 1.00000 55 -5.8902 1.00000 56 -5.8701 1.00000 57 -5.8654 1.00000 58 -5.8540 1.00000 59 -5.8493 1.00000 60 -5.8489 1.00000 61 -5.8379 1.00000 62 -5.8361 1.00000 63 -5.8340 1.00000 64 -5.7612 1.00000 65 -5.7555 1.00000 66 -5.6848 1.00000 67 -5.6821 1.00000 68 -5.6212 1.00000 69 -5.6013 1.00000 70 -5.5848 1.00000 71 -5.5149 1.00000 72 -5.5042 1.00000 73 -5.4959 1.00000 74 -5.4930 1.00000 75 -5.4287 1.00000 76 -5.4260 1.00000 77 -5.3355 1.00000 78 -5.3012 1.00000 79 -5.2642 1.00000 80 -5.1919 1.00000 81 -5.1655 1.00000 82 -5.1270 1.00000 83 -5.1146 1.00000 84 -5.0768 1.00000 85 -5.0717 1.00000 86 -5.0508 1.00000 87 -4.9765 1.00000 88 -4.9687 1.00000 89 -4.9540 1.00000 90 -4.9411 1.00000 91 -4.9101 1.00000 92 -4.9083 1.00000 93 -4.8868 1.00000 94 -4.8735 1.00000 95 -4.8600 1.00000 96 -4.8042 1.00000 97 -4.7827 1.00000 98 -4.7753 1.00000 99 -4.7240 1.00000 100 -4.7138 1.00000 101 -4.6738 1.00000 102 -4.6711 1.00000 103 -4.6516 1.00000 104 -4.6431 1.00000 105 -4.6350 1.00000 106 -4.6045 1.00000 107 -4.5932 1.00000 108 -4.5255 1.00000 109 -4.5209 1.00000 110 -4.4926 1.00000 111 -4.4885 1.00000 112 -4.4583 1.00000 113 -4.4459 1.00000 114 -4.4064 1.00000 115 -4.4046 1.00000 116 -4.3702 1.00000 117 -4.2736 1.00000 118 -4.2677 1.00000 119 -4.2673 1.00000 120 -4.2280 1.00000 121 -4.2182 1.00000 122 -4.1613 1.00000 123 -4.1511 1.00000 124 -4.0894 1.00000 125 -4.0731 1.00000 126 -4.0617 1.00000 127 -4.0541 1.00000 128 -4.0326 1.00000 129 -4.0240 1.00000 130 -3.9767 1.00000 131 -3.9588 1.00000 132 -3.9548 1.00000 133 -3.9488 1.00000 134 -3.9410 1.00000 135 -3.9264 1.00000 136 -3.8926 1.00000 137 -3.8845 1.00000 138 -3.8749 1.00000 139 -3.8623 1.00000 140 -3.8415 1.00000 141 -3.8377 1.00000 142 -3.8260 1.00000 143 -3.7892 1.00000 144 -3.7690 1.00000 145 -3.7532 1.00000 146 -3.6876 1.00000 147 -3.6653 1.00000 148 -3.6604 1.00000 149 -3.6556 1.00000 150 -3.6484 1.00000 151 -3.6394 1.00000 152 -3.6349 1.00000 153 -3.6126 1.00000 154 -3.5734 1.00000 155 -3.5667 1.00000 156 -3.5537 1.00000 157 -3.5348 1.00000 158 -3.5312 1.00000 159 -3.5004 1.00000 160 -3.4929 1.00000 161 -3.4694 1.00000 162 -3.4578 1.00000 163 -3.4542 1.00000 164 -3.4441 1.00000 165 -3.4374 1.00000 166 -3.4321 1.00000 167 -3.4090 1.00000 168 -3.4039 1.00000 169 -3.3820 1.00000 170 -3.3549 1.00000 171 -3.3277 1.00000 172 -3.3217 1.00000 173 -3.3070 1.00000 174 -3.3020 1.00000 175 -3.2953 1.00000 176 -3.2829 1.00000 177 -3.2754 1.00000 178 -3.2611 1.00000 179 -3.2486 1.00000 180 -3.2422 1.00000 181 -3.2265 1.00000 182 -3.1876 1.00000 183 -3.1690 1.00000 184 -3.1622 1.00000 185 -3.1394 1.00000 186 -3.1302 1.00000 187 -3.1236 1.00000 188 -3.1074 1.00000 189 -3.0897 1.00000 190 -3.0858 1.00000 191 -3.0842 1.00000 192 -3.0738 1.00000 193 -3.0641 1.00000 194 -3.0596 1.00000 195 -3.0515 1.00000 196 -3.0505 1.00000 197 -3.0418 1.00000 198 -2.9796 1.00000 199 -2.9664 1.00000 200 -2.9099 1.00000 201 -2.8879 1.00000 202 -2.8794 1.00000 203 -2.8328 1.00000 204 -2.7958 1.00000 205 -2.7878 1.00000 206 -2.7813 1.00000 207 -2.7678 1.00000 208 -2.7443 1.00000 209 -2.7251 1.00000 210 -2.6731 1.00000 211 -2.6691 1.00000 212 -2.6576 1.00000 213 -2.6430 1.00000 214 -2.6212 1.00000 215 -2.5565 1.00000 216 -2.5015 1.00000 217 -2.4955 1.00000 218 -2.4889 1.00000 219 -2.4678 1.00000 220 -2.4600 1.00000 221 -2.4279 1.00000 222 -2.3303 1.00000 223 -2.3276 1.00000 224 -2.3245 1.00000 225 -2.3236 1.00000 226 -2.3169 1.00000 227 -2.3084 1.00000 228 -2.3033 1.00000 229 -2.2939 1.00000 230 -2.2893 1.00000 231 -2.2826 1.00000 232 -2.2608 1.00000 233 -2.2472 1.00000 234 -2.2187 1.00000 235 -2.2120 1.00000 236 -2.2075 1.00000 237 -2.1925 1.00000 238 -2.1240 1.00000 239 -2.1150 1.00000 240 -2.1009 1.00000 241 -2.0972 1.00000 242 -2.0600 1.00000 243 -2.0424 1.00000 244 -2.0318 1.00000 245 -1.9569 1.00000 246 -1.9401 1.00000 247 -1.9085 1.00000 248 -1.9014 1.00000 249 -1.8673 1.00000 250 -1.8568 1.00000 251 -1.8512 1.00000 252 -1.8386 1.00000 253 -1.7561 1.00000 254 -1.7494 1.00000 255 -1.7290 1.00000 256 -1.7188 1.00000 257 -1.6546 1.00000 258 -1.6529 1.00000 259 -1.5652 1.00000 260 -1.5572 1.00000 261 -1.5534 1.00000 262 -1.5242 1.00000 263 -1.5214 1.00000 264 -1.5062 1.00000 265 -1.5000 1.00000 266 -1.4609 1.00000 267 -1.4449 1.00000 268 -1.3755 1.00000 269 -1.3580 1.00000 270 -1.3461 1.00000 271 -1.3398 1.00000 272 -1.3344 1.00000 273 -1.3272 1.00000 274 -1.2843 1.00000 275 -1.2827 1.00000 276 -1.2660 1.00000 277 -1.2570 1.00000 278 -1.2539 1.00000 279 -1.2439 1.00000 280 -1.2408 1.00000 281 -1.2133 1.00000 282 -1.2093 1.00000 283 -1.2012 1.00000 284 -1.1792 1.00000 285 -1.1555 1.00000 286 -1.1401 1.00000 287 -1.1236 1.00000 288 -1.1050 1.00000 289 -1.0856 1.00000 290 -1.0502 1.00000 291 -1.0471 1.00000 292 -1.0011 1.00000 293 -0.9898 1.00000 294 -0.9860 1.00000 295 -0.9798 1.00000 296 -0.9720 1.00000 297 -0.9577 1.00000 298 -0.8248 1.00000 299 -0.8198 1.00000 300 -0.7979 1.00000 301 -0.7758 1.00000 302 -0.7656 1.00000 303 -0.7603 1.00000 304 -0.7194 1.00000 305 -0.7140 1.00000 306 -0.7016 1.00000 307 -0.6581 1.00000 308 -0.6471 1.00000 309 -0.6264 1.00000 310 -0.5964 1.00000 311 -0.5845 1.00000 312 -0.5826 1.00000 313 -0.5649 1.00000 314 -0.5319 1.00000 315 -0.5196 1.00000 316 -0.5168 1.00000 317 -0.4725 1.00000 318 -0.4666 1.00000 319 -0.4608 1.00000 320 -0.4556 1.00000 321 -0.4075 1.00000 322 -0.3972 1.00000 323 -0.3666 1.00000 324 -0.3641 1.00000 325 -0.3455 1.00000 326 -0.3411 1.00000 327 -0.3360 1.00000 328 -0.3280 1.00001 329 -0.3190 1.00002 330 -0.2881 1.00061 331 -0.2833 1.00095 332 -0.2745 1.00204 333 -0.2715 1.00261 334 -0.2615 1.00555 335 -0.2527 1.00985 336 -0.2438 1.01622 337 -0.1598 0.56386 338 -0.1446 0.31085 339 -0.1422 0.27449 340 -0.1347 0.17204 341 -0.0860 -0.03173 342 -0.0825 -0.02889 343 -0.0736 -0.02083 344 -0.0713 -0.01872 345 -0.0694 -0.01716 346 -0.0681 -0.01604 347 -0.0394 -0.00235 348 -0.0380 -0.00210 349 0.0927 -0.00000 350 0.1115 -0.00000 351 0.1237 -0.00000 352 0.1428 -0.00000 353 0.1434 -0.00000 354 0.1757 -0.00000 355 0.1777 -0.00000 356 0.1945 -0.00000 357 0.3844 -0.00000 358 0.5053 -0.00000 359 0.5222 -0.00000 360 0.5226 -0.00000 361 0.6154 -0.00000 362 0.6456 -0.00000 363 0.7030 -0.00000 364 0.7121 -0.00000 365 0.7634 -0.00000 366 1.1191 -0.00000 367 1.3493 0.00000 368 1.4620 0.00000 369 1.4726 0.00000 370 1.5588 0.00000 371 1.6353 0.00000 372 1.7450 0.00000 373 1.7704 0.00000 374 1.8298 0.00000 375 1.8319 0.00000 376 1.9593 0.00000 377 2.0163 0.00000 378 2.1550 0.00000 379 2.1591 0.00000 380 2.3387 0.00000 381 2.3466 0.00000 382 2.8095 0.00000 383 2.8310 0.00000 384 2.8532 0.00000 385 2.8660 0.00000 386 3.0491 0.00000 387 3.1212 0.00000 388 3.3763 0.00000 389 3.3813 0.00000 390 3.4027 0.00000 391 3.4329 0.00000 392 3.8323 0.00000 393 3.8597 0.00000 394 3.9979 0.00000 395 4.0540 0.00000 396 4.0914 0.00000 397 4.1512 0.00000 398 4.1592 0.00000 399 4.2969 0.00000 400 4.3259 0.00000 401 4.4999 0.00000 402 4.8461 0.00000 403 5.0840 0.00000 404 5.1121 0.00000 405 5.1214 0.00000 406 5.2782 0.00000 407 5.3020 0.00000 408 5.3729 0.00000 409 5.4769 0.00000 410 5.4980 0.00000 411 5.5181 0.00000 412 5.5462 0.00000 413 5.5767 0.00000 414 5.7653 0.00000 415 5.8061 0.00000 416 5.8199 0.00000 417 5.9081 0.00000 418 5.9408 0.00000 419 5.9899 0.00000 420 5.9997 0.00000 421 6.0295 0.00000 422 6.0434 0.00000 423 6.0475 0.00000 424 6.0570 0.00000 425 6.1036 0.00000 426 6.1343 0.00000 427 6.1706 0.00000 428 6.2962 0.00000 429 6.3931 0.00000 430 6.4823 0.00000 431 6.5305 0.00000 432 6.6378 0.00000 433 6.7150 0.00000 434 6.7302 0.00000 435 6.7688 0.00000 436 6.8201 0.00000 437 6.8347 0.00000 438 6.8555 0.00000 439 6.8714 0.00000 440 6.9121 0.00000 441 6.9664 0.00000 442 6.9895 0.00000 443 7.0135 0.00000 444 7.0881 0.00000 445 7.2086 0.00000 446 7.2455 0.00000 447 7.3143 0.00000 448 8.2653 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.6615 1.00000 2 -21.6794 1.00000 3 -20.7914 1.00000 4 -19.3905 1.00000 5 -12.0692 1.00000 6 -9.3835 1.00000 7 -9.0491 1.00000 8 -9.0410 1.00000 9 -9.0376 1.00000 10 -8.5401 1.00000 11 -7.7268 1.00000 12 -7.7068 1.00000 13 -7.6992 1.00000 14 -7.4845 1.00000 15 -7.3469 1.00000 16 -7.3447 1.00000 17 -7.3422 1.00000 18 -6.8843 1.00000 19 -6.8771 1.00000 20 -6.8728 1.00000 21 -6.8680 1.00000 22 -6.8653 1.00000 23 -6.8640 1.00000 24 -6.7813 1.00000 25 -6.6455 1.00000 26 -6.5992 1.00000 27 -6.5843 1.00000 28 -6.5757 1.00000 29 -6.5735 1.00000 30 -6.5713 1.00000 31 -6.5150 1.00000 32 -6.5117 1.00000 33 -6.5091 1.00000 34 -6.5082 1.00000 35 -6.5044 1.00000 36 -6.5024 1.00000 37 -6.4880 1.00000 38 -6.3712 1.00000 39 -6.3660 1.00000 40 -6.3603 1.00000 41 -6.3579 1.00000 42 -6.3553 1.00000 43 -6.3511 1.00000 44 -6.3111 1.00000 45 -6.3075 1.00000 46 -6.3028 1.00000 47 -6.0669 1.00000 48 -6.0652 1.00000 49 -6.0621 1.00000 50 -6.0612 1.00000 51 -6.0592 1.00000 52 -6.0584 1.00000 53 -5.9433 1.00000 54 -5.9372 1.00000 55 -5.9335 1.00000 56 -5.8867 1.00000 57 -5.8721 1.00000 58 -5.8672 1.00000 59 -5.8642 1.00000 60 -5.8612 1.00000 61 -5.8582 1.00000 62 -5.6034 1.00000 63 -5.5842 1.00000 64 -5.5806 1.00000 65 -5.5665 1.00000 66 -5.5648 1.00000 67 -5.5614 1.00000 68 -5.5588 1.00000 69 -5.5583 1.00000 70 -5.5489 1.00000 71 -5.5312 1.00000 72 -5.5227 1.00000 73 -5.5188 1.00000 74 -5.4442 1.00000 75 -5.4295 1.00000 76 -5.4229 1.00000 77 -5.4170 1.00000 78 -5.4156 1.00000 79 -5.4128 1.00000 80 -5.3226 1.00000 81 -5.2984 1.00000 82 -5.2942 1.00000 83 -5.2161 1.00000 84 -5.0816 1.00000 85 -5.0794 1.00000 86 -5.0673 1.00000 87 -4.9771 1.00000 88 -4.9492 1.00000 89 -4.9478 1.00000 90 -4.9422 1.00000 91 -4.9408 1.00000 92 -4.9336 1.00000 93 -4.9224 1.00000 94 -4.9191 1.00000 95 -4.9131 1.00000 96 -4.9071 1.00000 97 -4.8891 1.00000 98 -4.8061 1.00000 99 -4.7977 1.00000 100 -4.7966 1.00000 101 -4.7935 1.00000 102 -4.6844 1.00000 103 -4.6140 1.00000 104 -4.6094 1.00000 105 -4.5966 1.00000 106 -4.5925 1.00000 107 -4.5884 1.00000 108 -4.5788 1.00000 109 -4.5718 1.00000 110 -4.4545 1.00000 111 -4.4507 1.00000 112 -4.4476 1.00000 113 -4.3362 1.00000 114 -4.3348 1.00000 115 -4.3260 1.00000 116 -4.2385 1.00000 117 -4.2328 1.00000 118 -4.2245 1.00000 119 -4.2215 1.00000 120 -4.2170 1.00000 121 -4.2137 1.00000 122 -4.2090 1.00000 123 -4.2059 1.00000 124 -4.2019 1.00000 125 -4.1993 1.00000 126 -4.1975 1.00000 127 -4.1885 1.00000 128 -3.9916 1.00000 129 -3.9300 1.00000 130 -3.9268 1.00000 131 -3.9184 1.00000 132 -3.9022 1.00000 133 -3.8920 1.00000 134 -3.8886 1.00000 135 -3.8860 1.00000 136 -3.8791 1.00000 137 -3.8359 1.00000 138 -3.8299 1.00000 139 -3.7942 1.00000 140 -3.7639 1.00000 141 -3.7595 1.00000 142 -3.7549 1.00000 143 -3.7455 1.00000 144 -3.7412 1.00000 145 -3.7311 1.00000 146 -3.7040 1.00000 147 -3.6709 1.00000 148 -3.6508 1.00000 149 -3.6457 1.00000 150 -3.6389 1.00000 151 -3.6386 1.00000 152 -3.6344 1.00000 153 -3.6317 1.00000 154 -3.6124 1.00000 155 -3.6021 1.00000 156 -3.5860 1.00000 157 -3.5751 1.00000 158 -3.5674 1.00000 159 -3.5605 1.00000 160 -3.5516 1.00000 161 -3.5290 1.00000 162 -3.5141 1.00000 163 -3.4992 1.00000 164 -3.4831 1.00000 165 -3.4462 1.00000 166 -3.4384 1.00000 167 -3.4259 1.00000 168 -3.3778 1.00000 169 -3.3618 1.00000 170 -3.3591 1.00000 171 -3.3561 1.00000 172 -3.3512 1.00000 173 -3.3461 1.00000 174 -3.3393 1.00000 175 -3.3375 1.00000 176 -3.3338 1.00000 177 -3.3159 1.00000 178 -3.3047 1.00000 179 -3.2960 1.00000 180 -3.2721 1.00000 181 -3.2645 1.00000 182 -3.2569 1.00000 183 -3.2515 1.00000 184 -3.2153 1.00000 185 -3.2084 1.00000 186 -3.2011 1.00000 187 -3.1834 1.00000 188 -3.1706 1.00000 189 -3.1571 1.00000 190 -3.1123 1.00000 191 -3.0919 1.00000 192 -3.0493 1.00000 193 -3.0360 1.00000 194 -3.0319 1.00000 195 -3.0269 1.00000 196 -3.0117 1.00000 197 -2.9485 1.00000 198 -2.9225 1.00000 199 -2.9168 1.00000 200 -2.9056 1.00000 201 -2.9034 1.00000 202 -2.8840 1.00000 203 -2.8547 1.00000 204 -2.8441 1.00000 205 -2.7799 1.00000 206 -2.7671 1.00000 207 -2.7545 1.00000 208 -2.7342 1.00000 209 -2.7306 1.00000 210 -2.6356 1.00000 211 -2.6218 1.00000 212 -2.6105 1.00000 213 -2.5644 1.00000 214 -2.3655 1.00000 215 -2.3585 1.00000 216 -2.3474 1.00000 217 -2.2808 1.00000 218 -2.2738 1.00000 219 -2.2709 1.00000 220 -2.2678 1.00000 221 -2.2652 1.00000 222 -2.2623 1.00000 223 -2.2369 1.00000 224 -2.2325 1.00000 225 -2.2272 1.00000 226 -2.1830 1.00000 227 -2.1815 1.00000 228 -2.1695 1.00000 229 -2.1631 1.00000 230 -2.1312 1.00000 231 -2.1224 1.00000 232 -2.1161 1.00000 233 -2.1136 1.00000 234 -2.1079 1.00000 235 -2.1057 1.00000 236 -2.0931 1.00000 237 -2.0836 1.00000 238 -2.0740 1.00000 239 -2.0033 1.00000 240 -1.9980 1.00000 241 -1.9922 1.00000 242 -1.9878 1.00000 243 -1.9806 1.00000 244 -1.9777 1.00000 245 -1.9625 1.00000 246 -1.9448 1.00000 247 -1.8835 1.00000 248 -1.8569 1.00000 249 -1.8539 1.00000 250 -1.8457 1.00000 251 -1.8400 1.00000 252 -1.8340 1.00000 253 -1.8254 1.00000 254 -1.8212 1.00000 255 -1.8098 1.00000 256 -1.7939 1.00000 257 -1.7918 1.00000 258 -1.7572 1.00000 259 -1.7532 1.00000 260 -1.7507 1.00000 261 -1.7140 1.00000 262 -1.5292 1.00000 263 -1.5119 1.00000 264 -1.4523 1.00000 265 -1.4133 1.00000 266 -1.4022 1.00000 267 -1.3931 1.00000 268 -1.3513 1.00000 269 -1.3500 1.00000 270 -1.3447 1.00000 271 -1.3412 1.00000 272 -1.3370 1.00000 273 -1.3221 1.00000 274 -1.2426 1.00000 275 -1.2367 1.00000 276 -1.2246 1.00000 277 -1.1421 1.00000 278 -1.1367 1.00000 279 -1.1349 1.00000 280 -1.1317 1.00000 281 -1.1298 1.00000 282 -1.1273 1.00000 283 -1.1153 1.00000 284 -1.0998 1.00000 285 -1.0737 1.00000 286 -1.0057 1.00000 287 -1.0005 1.00000 288 -0.9833 1.00000 289 -0.9774 1.00000 290 -0.9751 1.00000 291 -0.9700 1.00000 292 -0.9674 1.00000 293 -0.9610 1.00000 294 -0.9594 1.00000 295 -0.9550 1.00000 296 -0.9481 1.00000 297 -0.9369 1.00000 298 -0.9322 1.00000 299 -0.9275 1.00000 300 -0.9217 1.00000 301 -0.8653 1.00000 302 -0.8552 1.00000 303 -0.8184 1.00000 304 -0.7641 1.00000 305 -0.6810 1.00000 306 -0.6759 1.00000 307 -0.6736 1.00000 308 -0.6664 1.00000 309 -0.6610 1.00000 310 -0.6547 1.00000 311 -0.5653 1.00000 312 -0.5615 1.00000 313 -0.5586 1.00000 314 -0.4888 1.00000 315 -0.4863 1.00000 316 -0.4835 1.00000 317 -0.4829 1.00000 318 -0.4774 1.00000 319 -0.4660 1.00000 320 -0.4538 1.00000 321 -0.4478 1.00000 322 -0.4416 1.00000 323 -0.3946 1.00000 324 -0.3846 1.00000 325 -0.3839 1.00000 326 -0.3801 1.00000 327 -0.3793 1.00000 328 -0.3777 1.00000 329 -0.3390 1.00000 330 -0.3341 1.00000 331 -0.3318 1.00000 332 -0.3274 1.00001 333 -0.3238 1.00001 334 -0.3230 1.00001 335 -0.3169 1.00003 336 -0.3141 1.00004 337 -0.3097 1.00006 338 -0.3076 1.00008 339 -0.3020 1.00015 340 -0.2878 1.00062 341 -0.2824 1.00102 342 -0.2643 1.00455 343 -0.2240 1.03315 344 -0.0451 -0.00369 345 -0.0414 -0.00277 346 -0.0364 -0.00184 347 -0.0333 -0.00140 348 -0.0279 -0.00087 349 -0.0234 -0.00057 350 0.0082 -0.00002 351 0.0130 -0.00001 352 0.0156 -0.00001 353 0.2989 -0.00000 354 0.2998 -0.00000 355 0.3066 -0.00000 356 0.3095 -0.00000 357 0.3119 -0.00000 358 0.3154 -0.00000 359 0.5269 -0.00000 360 0.5310 -0.00000 361 0.5365 -0.00000 362 0.5398 -0.00000 363 0.5422 -0.00000 364 0.5447 -0.00000 365 0.6376 -0.00000 366 0.6639 -0.00000 367 0.6878 -0.00000 368 1.0104 -0.00000 369 1.0858 -0.00000 370 1.1095 -0.00000 371 1.2333 0.00000 372 1.5643 0.00000 373 1.5760 0.00000 374 1.5828 0.00000 375 1.5958 0.00000 376 1.6493 0.00000 377 1.6738 0.00000 378 2.6198 0.00000 379 2.6343 0.00000 380 2.6807 0.00000 381 2.7470 0.00000 382 2.7799 0.00000 383 2.8411 0.00000 384 3.1483 0.00000 385 3.1517 0.00000 386 3.1572 0.00000 387 3.6205 0.00000 388 3.6268 0.00000 389 3.6326 0.00000 390 3.7975 0.00000 391 3.8512 0.00000 392 3.8642 0.00000 393 3.8739 0.00000 394 3.9034 0.00000 395 3.9246 0.00000 396 4.0879 0.00000 397 4.0943 0.00000 398 4.1198 0.00000 399 4.4465 0.00000 400 4.4984 0.00000 401 4.4997 0.00000 402 4.5402 0.00000 403 4.7511 0.00000 404 4.7922 0.00000 405 4.8030 0.00000 406 4.8394 0.00000 407 5.1806 0.00000 408 5.2754 0.00000 409 5.3959 0.00000 410 5.4221 0.00000 411 5.4520 0.00000 412 5.5546 0.00000 413 5.6539 0.00000 414 5.7939 0.00000 415 5.8125 0.00000 416 5.8363 0.00000 417 5.8911 0.00000 418 5.9386 0.00000 419 5.9472 0.00000 420 6.0417 0.00000 421 6.0669 0.00000 422 6.0977 0.00000 423 6.1209 0.00000 424 6.1888 0.00000 425 6.2616 0.00000 426 6.4304 0.00000 427 6.4772 0.00000 428 6.4913 0.00000 429 6.5140 0.00000 430 6.5185 0.00000 431 6.5499 0.00000 432 6.5593 0.00000 433 6.5991 0.00000 434 6.6580 0.00000 435 6.6934 0.00000 436 6.7102 0.00000 437 6.7320 0.00000 438 6.8762 0.00000 439 6.9411 0.00000 440 7.0080 0.00000 441 7.0600 0.00000 442 7.2691 0.00000 443 7.3240 0.00000 444 7.4463 0.00000 445 7.4890 0.00000 446 7.6127 0.00000 447 7.6628 0.00000 448 7.8225 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -6.669 0.000 0.000 -0.012 -0.000 -6.766 0.000 0.000 0.000 -6.550 -0.001 0.000 -0.011 0.000 -6.651 -0.001 0.000 -0.001 -6.543 0.000 0.000 0.000 -0.001 -6.644 -0.012 0.000 0.000 -6.552 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.669 -0.000 -0.011 0.000 -6.766 0.000 0.000 -0.012 -0.000 -6.848 0.000 0.000 0.000 -6.651 -0.001 0.000 -0.011 0.000 -6.736 -0.001 0.000 -0.001 -6.644 0.000 0.000 0.000 -0.001 -6.729 -0.012 0.000 0.000 -6.653 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.767 -0.000 -0.010 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.669 0.000 0.000 -0.012 -0.000 -6.766 0.000 0.000 0.000 -6.550 -0.001 0.000 -0.011 0.000 -6.651 -0.001 0.000 -0.001 -6.543 0.000 0.000 0.000 -0.001 -6.644 -0.012 0.000 0.000 -6.552 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.669 -0.000 -0.011 0.000 -6.766 0.000 0.000 -0.012 -0.000 -6.848 0.000 0.000 0.000 -6.651 -0.001 0.000 -0.011 0.000 -6.736 -0.001 0.000 -0.001 -6.644 0.000 0.000 0.000 -0.001 -6.729 -0.012 0.000 0.000 -6.653 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.767 -0.000 -0.010 0.000 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.145 -0.002 0.004 -0.229 -0.001 -2.112 0.001 -0.003 0.049 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000 -0.002 4.046 -0.013 0.002 -0.223 0.001 -2.229 0.006 -0.000 0.054 -0.008 0.002 -0.264 -0.001 -0.001 0.015 0.004 -0.013 4.327 0.008 -0.011 -0.003 0.006 -2.749 -0.005 0.008 0.860 -0.142 0.000 -0.325 -0.000 0.000 -0.229 0.002 0.008 4.013 0.001 0.057 -0.000 -0.005 -2.212 -0.000 0.003 -0.001 0.000 -0.000 -0.264 -0.000 -0.001 -0.223 -0.011 0.001 3.146 0.001 0.046 0.007 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.000 0.003 -2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.000 0.000 0.050 0.000 0.001 -2.229 0.006 -0.000 0.046 -0.001 2.245 -0.001 -0.001 0.073 0.006 -0.001 0.250 0.002 0.000 -0.017 -0.003 0.006 -2.749 -0.005 0.007 0.002 -0.001 2.945 0.003 -0.005 -0.748 0.099 0.000 0.378 -0.000 0.000 0.049 -0.000 -0.005 -2.212 -0.000 0.072 -0.001 0.003 2.239 -0.001 -0.002 0.000 -0.000 -0.000 0.250 0.000 0.001 0.054 0.008 -0.000 -2.115 -0.000 0.073 -0.005 -0.001 2.715 0.004 0.000 0.049 -0.000 -0.000 -0.003 0.001 -0.008 0.860 0.003 -0.004 -0.001 0.006 -0.748 -0.002 0.004 2.316 -0.469 0.001 0.188 -0.000 -0.000 -0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.264 0.000 0.000 -0.050 -0.000 0.250 0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014 -0.000 -0.001 -0.325 -0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000 -0.051 -0.001 -0.000 -0.264 0.000 0.050 0.000 -0.000 0.250 -0.000 -0.000 0.000 -0.000 -0.000 0.280 0.000 0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 -0.000 0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71343 E6 (eV) : -19.9410 E8 (eV) : -17.7724 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389378.47995388699.84556************ -405.43021 -170.56563 -5.33903 Hartree399652.21889399152.72179************ -284.46398 -151.19947 30.69790 E(xc) -2990.64416 -2991.15181 -3009.36710 -0.48980 -0.22378 -0.17718 Local ************************807091.36496 673.52898 317.62081 -31.52436 n-local 308.69498 302.30030 240.39505 1.19922 2.35596 0.76011 augment 3335.71648 3337.86267 3449.98714 0.38671 -0.75574 -0.42077 Kinetic 9857.48828 9873.69474 10151.98857 15.05770 2.47674 6.27255 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.68561 -39.61887 -26.74349 0.02451 0.01555 -0.01837 ------------------------------------------------------------------------------------- Total -66.72107 -65.22515 -1.66805 -0.18687 -0.27556 0.25086 in kB -34.56532 -33.79035 -0.86414 -0.09681 -0.14276 0.12996 external pressure = -23.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.619E+00 0.193E+00 0.287E+04 0.607E+00 -.162E+00 -.287E+04 0.133E-01 -.339E-01 -.102E+01 -.497E-03 0.119E-03 0.208E-03 0.412E+00 -.864E+00 0.287E+04 -.400E+00 0.856E+00 -.287E+04 -.124E-01 0.559E-02 -.998E+00 -.309E-03 0.175E-03 0.311E-03 -.762E-01 -.686E+00 0.288E+04 0.986E-01 0.702E+00 -.287E+04 -.219E-01 -.163E-01 -.103E+01 -.385E-03 -.753E-05 0.593E-03 0.969E+00 -.198E+01 0.287E+04 -.963E+00 0.198E+01 -.287E+04 -.432E-02 -.545E-03 -.103E+01 0.414E-04 -.922E-04 0.448E-03 0.870E+00 0.164E+01 0.287E+04 -.879E+00 -.162E+01 -.287E+04 0.125E-01 -.251E-01 -.104E+01 -.219E-04 -.409E-03 0.263E-03 0.462E+00 0.107E+01 0.287E+04 -.451E+00 -.106E+01 -.287E+04 -.874E-02 -.130E-01 -.108E+01 -.101E-03 -.318E-03 0.176E-03 -.858E+00 0.231E+01 0.287E+04 0.861E+00 -.227E+01 -.287E+04 -.309E-02 -.337E-01 -.106E+01 -.557E-03 -.162E-03 0.311E-03 0.148E+01 0.689E+00 0.287E+04 -.148E+01 -.682E+00 -.287E+04 -.614E-02 -.495E-02 -.104E+01 0.869E-04 -.313E-03 0.319E-03 -.186E+00 -.211E+01 0.287E+04 0.184E+00 0.211E+01 -.287E+04 0.559E-02 -.306E-02 -.102E+01 0.300E-03 0.326E-03 0.258E-03 0.121E+00 -.108E+01 0.288E+04 -.146E+00 0.110E+01 -.287E+04 0.286E-01 -.230E-01 -.102E+01 0.334E-03 0.106E-03 0.314E-03 -.134E+01 -.912E+00 0.287E+04 0.132E+01 0.905E+00 -.287E+04 0.219E-01 0.563E-02 -.996E+00 -.315E-04 0.579E-03 0.143E-03 0.432E+00 -.170E+01 0.288E+04 -.433E+00 0.172E+01 -.288E+04 0.354E-02 -.174E-01 -.102E+01 0.545E-03 0.949E-05 0.676E-03 -.147E+01 0.115E+01 0.287E+04 0.147E+01 -.116E+01 -.287E+04 0.331E-02 0.791E-02 -.106E+01 -.122E-03 0.160E-03 0.229E-03 -.869E+00 0.156E+01 0.288E+04 0.876E+00 -.154E+01 -.287E+04 -.649E-02 -.210E-01 -.104E+01 0.999E-04 -.190E-04 0.702E-03 -.512E+00 0.103E+01 0.287E+04 0.512E+00 -.104E+01 -.287E+04 0.262E-03 0.860E-02 -.989E+00 0.135E-03 0.117E-03 0.471E-03 0.960E+00 0.911E+00 0.288E+04 -.964E+00 -.892E+00 -.288E+04 0.473E-02 -.173E-01 -.103E+01 0.477E-03 -.269E-03 0.646E-03 0.490E+00 -.202E+01 0.106E+04 -.496E+00 0.203E+01 -.106E+04 0.823E-02 -.143E-01 -.375E+00 0.495E-05 0.936E-04 0.222E-02 -.196E+01 0.495E+00 0.107E+04 0.197E+01 -.471E+00 -.107E+04 -.600E-02 -.254E-01 -.421E+00 -.358E-03 -.177E-04 0.210E-02 -.264E+01 -.264E+01 0.107E+04 0.264E+01 0.267E+01 -.107E+04 -.168E-02 -.367E-01 -.373E+00 -.701E-03 -.324E-04 0.202E-02 0.413E+01 0.890E+00 0.107E+04 -.412E+01 -.855E+00 -.107E+04 -.696E-02 -.376E-01 -.334E+00 0.657E-03 -.226E-03 0.238E-02 -.270E+00 0.148E+01 0.106E+04 0.269E+00 -.149E+01 -.106E+04 0.427E-02 0.128E-01 -.390E+00 -.182E-03 0.460E-03 0.196E-02 0.322E+01 0.414E+01 0.106E+04 -.317E+01 -.414E+01 -.106E+04 -.528E-01 0.202E-02 -.409E+00 0.454E-03 0.214E-03 0.214E-02 0.633E+00 -.147E+01 0.107E+04 -.609E+00 0.149E+01 -.107E+04 -.295E-01 -.260E-01 -.347E+00 -.179E-04 -.220E-03 0.177E-02 0.146E+01 0.234E+01 0.106E+04 -.139E+01 -.233E+01 -.106E+04 -.751E-01 -.503E-02 -.444E+00 0.285E-03 -.185E-03 0.182E-02 -.367E+01 0.468E+00 0.108E+04 0.365E+01 -.426E+00 -.108E+04 0.185E-01 -.447E-01 -.387E+00 -.733E-03 0.163E-03 0.209E-02 -.666E+00 -.573E+01 0.107E+04 0.671E+00 0.573E+01 -.107E+04 -.670E-03 -.533E-02 -.341E+00 0.281E-04 -.431E-03 0.201E-02 0.144E+01 0.718E+00 0.108E+04 -.145E+01 -.723E+00 -.108E+04 0.594E-02 0.511E-02 -.328E+00 0.435E-03 -.761E-04 0.242E-02 0.266E+01 -.530E+01 0.107E+04 -.267E+01 0.529E+01 -.107E+04 0.893E-02 0.113E-01 -.356E+00 0.668E-03 -.284E-03 0.219E-02 -.307E+01 0.367E+01 0.106E+04 0.305E+01 -.367E+01 -.106E+04 0.109E-01 0.881E-02 -.396E+00 -.441E-03 0.101E-03 0.172E-02 -.273E+00 0.596E+00 0.106E+04 0.252E+00 -.616E+00 -.106E+04 0.235E-01 0.185E-01 -.421E+00 -.260E-04 0.296E-03 0.183E-02 -.112E+01 0.542E+01 0.107E+04 0.107E+01 -.543E+01 -.107E+04 0.485E-01 0.950E-02 -.416E+00 -.297E-03 0.515E-03 0.204E-02 -.237E-03 -.295E+01 0.105E+04 0.280E-02 0.286E+01 -.105E+04 -.146E-02 0.933E-01 -.506E+00 0.226E-03 -.366E-03 0.163E-02 0.940E+01 0.178E+02 -.744E+03 -.936E+01 -.178E+02 0.744E+03 -.256E-01 0.271E-02 0.293E+00 0.182E-03 0.352E-03 0.173E-02 0.156E+02 -.558E+01 -.733E+03 -.156E+02 0.557E+01 0.733E+03 0.945E-02 0.689E-02 0.378E+00 0.566E-03 -.285E-03 0.189E-02 0.107E+02 0.979E+01 -.768E+03 -.107E+02 -.978E+01 0.767E+03 0.159E-01 -.794E-02 0.364E+00 0.619E-03 0.143E-03 0.196E-02 0.269E+01 -.360E+01 -.764E+03 -.272E+01 0.357E+01 0.764E+03 0.303E-01 0.328E-01 0.413E+00 0.248E-03 0.209E-04 0.218E-02 0.243E+01 0.144E+02 -.778E+03 -.241E+01 -.145E+02 0.778E+03 -.144E-01 0.125E-01 0.375E+00 -.207E-03 0.395E-03 0.218E-02 -.398E+01 -.551E+01 -.781E+03 0.397E+01 0.550E+01 0.780E+03 0.104E-01 0.665E-02 0.398E+00 -.144E-03 0.160E-03 0.227E-02 0.311E+01 0.655E+01 -.781E+03 -.312E+01 -.658E+01 0.781E+03 0.324E-02 0.225E-01 0.389E+00 0.227E-03 0.224E-03 0.202E-02 0.707E+01 -.635E+01 -.773E+03 -.705E+01 0.641E+01 0.773E+03 -.151E-01 -.597E-01 0.402E+00 0.112E-03 -.884E-04 0.236E-02 -.165E+02 -.774E+01 -.746E+03 0.165E+02 0.773E+01 0.746E+03 -.829E-02 0.151E-01 0.412E+00 -.562E-03 0.615E-04 0.190E-02 -.904E+01 0.147E+02 -.741E+03 0.912E+01 -.147E+02 0.740E+03 -.926E-01 0.116E-01 0.423E+00 -.698E-03 0.311E-03 0.194E-02 -.238E+01 -.901E+01 -.718E+03 0.238E+01 0.903E+01 0.718E+03 -.284E-02 -.222E-01 0.304E+00 -.251E-03 -.250E-03 0.162E-02 -.101E+02 0.575E+01 -.770E+03 0.101E+02 -.582E+01 0.770E+03 -.365E-02 0.834E-01 0.421E+00 -.104E-03 0.100E-03 0.217E-02 -.673E+01 -.161E+02 -.756E+03 0.673E+01 0.162E+02 0.755E+03 0.554E-02 -.723E-01 0.445E+00 -.187E-03 -.308E-03 0.191E-02 -.166E+01 -.167E+01 -.786E+03 0.165E+01 0.167E+01 0.786E+03 0.145E-01 -.141E-02 0.378E+00 0.207E-03 -.228E-03 0.215E-02 0.384E+01 -.197E+02 -.771E+03 -.384E+01 0.196E+02 0.771E+03 0.352E-02 0.762E-01 0.239E+00 0.218E-03 -.563E-03 0.199E-02 -.376E+01 0.637E+01 -.782E+03 0.378E+01 -.637E+01 0.782E+03 -.163E-01 -.366E-02 0.379E+00 -.227E-03 -.515E-04 0.230E-02 0.121E+02 0.612E+02 -.242E+04 -.121E+02 -.618E+02 0.242E+04 -.121E-01 0.539E+00 0.164E+01 -.140E-03 -.341E-04 -.785E-04 0.275E+02 0.617E+02 -.260E+04 -.275E+02 -.619E+02 0.260E+04 -.163E-01 0.156E+00 0.965E+00 0.159E-03 0.381E-04 0.586E-04 0.713E+02 0.567E+02 -.250E+04 -.718E+02 -.575E+02 0.250E+04 0.480E+00 0.835E+00 0.224E+01 0.309E-03 0.278E-04 -.273E-04 -.120E+02 0.687E+02 -.258E+04 0.120E+02 -.688E+02 0.258E+04 -.263E-01 0.427E-01 0.882E+00 -.128E-03 -.773E-04 0.347E-03 0.248E+02 -.851E+02 -.246E+04 -.245E+02 0.859E+02 0.245E+04 -.321E+00 -.810E+00 0.223E+01 0.724E-04 -.573E-04 0.267E-04 0.114E+02 -.241E+02 -.262E+04 -.114E+02 0.242E+02 0.262E+04 0.593E-01 -.748E-01 0.872E+00 -.174E-04 0.419E-04 0.419E-03 0.528E+02 -.280E+02 -.257E+04 -.532E+02 0.282E+02 0.257E+04 0.374E+00 -.241E+00 0.119E+01 0.185E-03 0.170E-03 0.213E-03 0.896E+01 0.833E+01 -.264E+04 -.898E+01 -.829E+01 0.264E+04 0.163E-01 -.294E-01 0.957E+00 0.814E-04 0.181E-03 0.314E-03 0.125E+02 0.180E+02 -.264E+04 -.126E+02 -.182E+02 0.264E+04 0.444E-01 0.114E+00 0.959E+00 0.648E-04 -.163E-03 0.332E-03 -.103E+01 0.121E+02 -.262E+04 0.920E+00 -.121E+02 0.261E+04 0.104E+00 0.198E-01 0.975E+00 0.860E-04 -.665E-04 0.318E-03 -.286E+02 0.194E+02 -.263E+04 0.286E+02 -.195E+02 0.263E+04 0.245E-01 0.294E-01 0.926E+00 -.976E-04 -.240E-03 0.541E-03 -.814E+02 0.222E+02 -.252E+04 0.816E+02 -.223E+02 0.252E+04 -.150E+00 0.136E+00 0.696E+00 -.257E-03 -.146E-03 0.311E-03 -.132E+02 -.227E+02 -.263E+04 0.132E+02 0.228E+02 0.263E+04 -.317E-01 -.505E-01 0.941E+00 -.144E-04 0.951E-04 0.266E-03 -.481E+02 -.868E+02 -.247E+04 0.485E+02 0.869E+02 0.247E+04 -.378E+00 -.500E-01 0.279E+00 -.263E-03 0.411E-04 0.881E-04 -.665E+01 -.530E+02 -.262E+04 0.671E+01 0.531E+02 0.262E+04 -.634E-01 -.137E+00 0.937E+00 -.492E-04 -.449E-04 0.359E-03 -.359E+02 -.291E+02 -.261E+04 0.360E+02 0.292E+02 0.261E+04 -.526E-01 -.393E-01 0.918E+00 0.416E-05 0.215E-03 0.292E-03 -.169E+02 0.146E+02 -.216E+03 0.153E+02 -.122E+02 0.207E+03 0.157E+01 -.296E+01 0.710E+01 -.174E-04 -.581E-05 -.127E-03 -.594E+02 -.443E+02 -.262E+03 0.635E+02 0.469E+02 0.258E+03 -.404E+01 -.255E+01 0.429E+01 -.184E-04 -.909E-05 -.116E-03 -.322E+02 0.298E+02 -.316E+03 0.395E+02 -.331E+02 0.319E+03 -.704E+01 0.326E+01 -.279E+01 0.366E-05 -.136E-05 -.141E-03 0.202E+02 -.931E+02 -.332E+03 -.205E+02 0.101E+03 0.334E+03 0.102E+00 -.796E+01 -.275E+01 0.787E-05 -.115E-04 -.148E-03 -.271E+02 -.121E+03 -.169E+04 0.108E+01 0.115E+03 0.169E+04 0.261E+02 0.646E+01 -.535E+01 -.711E-04 -.978E-04 -.780E-03 0.175E+03 -.150E+01 -.182E+04 -.208E+03 -.215E+02 0.180E+04 0.321E+02 0.229E+02 0.215E+02 0.594E-04 -.196E-04 -.898E-03 -.200E+03 0.263E+03 -.167E+04 0.224E+03 -.301E+03 0.169E+04 -.243E+02 0.365E+02 -.121E+02 -.142E-03 0.563E-04 -.837E-03 0.258E+03 0.102E+02 -.166E+04 -.308E+03 -.972E+01 0.167E+04 0.503E+02 -.144E+01 -.693E+01 0.695E-04 -.459E-04 -.736E-03 -.187E+03 -.105E+03 -.174E+04 0.189E+03 0.116E+03 0.175E+04 -.169E+01 -.918E+01 -.139E+02 -.912E-04 -.724E-04 -.702E-03 ----------------------------------------------------------------------------------------------- -.730E+02 -.454E+02 0.988E+01 -.114E-12 -.227E-12 0.284E-10 0.730E+02 0.454E+02 -.994E+01 -.205E-03 -.224E-03 0.703E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00199 6.36603 0.01971 0.000889 -0.002865 -0.003707 9.61893 8.76663 0.01592 0.000006 -0.002134 0.003428 8.23244 6.36693 0.01858 0.000225 -0.000137 -0.010324 6.84449 8.76711 0.02573 0.001718 -0.002003 -0.004483 12.38722 3.96459 0.02089 0.003980 -0.001267 -0.000702 11.00398 1.56246 0.03042 0.002195 -0.000885 0.001374 9.61792 3.96449 0.02197 0.000150 -0.001323 -0.009208 2.68886 1.56569 0.02099 0.000215 0.001243 -0.004747 15.16006 8.76641 0.03070 0.004403 -0.001831 0.000309 13.77206 6.36747 0.01633 0.003671 -0.002435 -0.001203 12.38734 8.76600 0.02289 0.003210 -0.001013 0.003983 5.45893 6.36640 0.01562 0.003664 -0.000818 -0.004255 8.23095 1.56248 0.02638 0.002112 0.001335 -0.001751 6.84660 3.96366 0.01997 0.000915 0.000402 -0.005876 5.46004 1.56318 0.02548 0.000532 -0.002931 -0.006762 4.07348 3.96404 0.01614 0.000523 0.001117 -0.009431 12.38786 7.16124 2.31734 0.002303 -0.001478 -0.008649 11.00366 4.75786 2.31686 -0.000278 -0.001182 -0.012751 9.61830 7.16458 2.31387 -0.000587 -0.004754 -0.006577 13.77430 4.76053 2.30808 0.002099 -0.002573 -0.005551 11.00347 9.56088 2.32342 0.003183 0.003325 -0.007301 4.07742 2.36146 2.31909 -0.004077 0.001824 -0.014333 8.23504 9.56624 2.31400 -0.005510 -0.003220 -0.006489 12.39373 2.35807 2.32228 -0.005115 0.005733 0.002774 8.23239 4.76047 2.31120 -0.004846 -0.002320 -0.002175 6.84401 7.16170 2.31286 0.004213 -0.005320 0.001371 5.45892 4.75936 2.30677 0.002009 -0.000056 -0.018158 15.16034 7.15919 2.31634 0.001788 0.002443 -0.006921 9.61932 2.35574 2.32105 -0.002679 0.007511 -0.000250 13.77346 9.56079 2.32615 0.002908 -0.000843 -0.003495 6.84567 2.35901 2.32140 0.003452 0.004573 -0.009947 16.54741 9.55530 2.33409 0.001367 0.003098 -0.007326 5.46095 3.15333 4.57239 0.014016 0.003593 -0.003698 4.06975 5.55345 4.55362 -0.001786 0.003943 0.003902 2.68520 3.15308 4.57472 -0.010306 0.000171 -0.005051 12.38431 5.55106 4.56821 -0.000596 0.001728 -0.008976 6.84632 0.75662 4.58621 0.002409 0.002622 -0.005185 11.00235 7.95723 4.58008 0.003796 0.000940 -0.010327 4.07324 0.75865 4.58141 -0.002054 -0.006235 -0.006129 13.77395 7.96171 4.57641 0.000522 0.002660 -0.004057 9.62138 5.55392 4.56580 -0.011969 0.002662 0.009919 8.24028 3.15185 4.57049 -0.014885 0.002716 -0.008407 6.84642 5.55605 4.55638 -0.004926 -0.004972 0.003144 11.00528 3.14702 4.57856 -0.006971 0.010071 -0.000848 8.23130 7.96978 4.56296 0.001638 -0.017765 0.011365 1.30083 0.75519 4.58550 -0.002628 -0.000355 -0.010019 5.45947 7.95129 4.58928 0.001013 -0.000434 -0.004422 9.61864 0.75276 4.58990 -0.000941 0.004292 -0.005687 6.84906 3.93900 6.84406 -0.013428 -0.001623 -0.003817 5.45634 1.54507 6.88453 0.006310 -0.000074 -0.018731 4.05393 3.94088 6.84225 0.007104 -0.009190 -0.022327 8.23116 1.54892 6.88853 0.000784 -0.007414 -0.030121 5.45475 6.34822 6.84844 -0.003847 0.009942 -0.023763 15.15420 8.75443 6.89123 -0.000056 0.001352 -0.013949 13.75423 6.35981 6.84174 -0.003541 -0.003671 -0.007955 12.38473 8.75567 6.88575 -0.002977 0.009414 -0.015347 2.68024 1.54553 6.88473 0.002596 0.001440 -0.020961 12.37840 3.95009 6.87675 -0.003605 0.002879 -0.014182 10.99874 1.54938 6.89127 -0.004627 0.006296 -0.020533 9.62156 3.94742 6.87408 0.019834 0.012039 -0.057676 9.61650 8.75734 6.87902 -0.006789 -0.012336 -0.017103 8.24269 6.36737 6.83252 0.021480 0.035407 -0.037751 6.84705 8.75703 6.88299 -0.002438 -0.014179 -0.017612 11.00241 6.35474 6.87638 -0.023354 -0.011261 -0.007674 8.34537 3.67360 9.76492 -0.080062 -0.481195 -1.990549 8.25058 5.45388 8.80228 -0.010076 0.066737 0.763658 5.54697 4.88512 9.57062 0.243436 -0.055359 -0.008397 4.71398 6.16663 9.55568 -0.178959 0.332520 0.129737 7.60015 5.04268 9.47301 0.052529 0.496078 0.332697 4.70546 5.25294 9.23133 -0.134323 -0.060658 0.020282 8.56275 3.28160 10.63735 -0.180711 -0.838912 2.060890 6.36440 4.50346 11.51084 -0.149146 -0.968354 0.568259 7.80305 4.51850 11.35301 0.448896 1.493268 -1.343464 ----------------------------------------------------------------------------------- total drift: -0.000385 0.000234 0.005492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8123611499 eV energy without entropy= -453.8105003119 energy(sigma->0) = -453.81174087 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.836 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.837 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.371 0.214 7.214 7.799 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.214 7.203 7.793 53 0.363 0.215 7.208 7.787 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.209 7.801 61 0.376 0.215 7.202 7.793 62 0.382 0.225 7.215 7.822 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.203 7.794 65 1.165 0.831 0.425 2.421 66 1.126 0.645 0.315 2.087 67 1.161 0.657 0.355 2.174 68 1.187 0.640 0.359 2.185 69 0.153 0.624 0.000 0.777 70 0.148 0.640 0.000 0.787 71 0.152 0.634 0.000 0.785 72 0.155 0.625 0.000 0.779 73 0.531 0.671 0.088 1.291 -------------------------------------------------- tot 29.46 21.57 462.39 513.42 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): 6024.284 User time (sec): 4773.822 System time (sec): 1250.461 Elapsed time (sec): 6036.626 Maximum memory used (kb): 217048. Average memory used (kb): N/A Minor page faults: 374924 Major page faults: 5 Voluntary context switches: 3106