vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 19:17:33 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 11 2.77 2 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 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 25 2.78 26 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 38 2.77 22 2.77 37 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 24 2.77 18 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78 42 2.78 35 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 55 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 39 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 19 2.77 17 2.77 41 2.77 45 2.77 40 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 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 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 53 2.77 32 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.235- 66 2.68 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 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 36 2.77 58 2.77 40 2.77 54 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 57 2.77 63 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 66 2.75 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79 53 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81 36 2.81 65 0.568 0.372 0.326- 71 1.30 66 1.94 66 0.456 0.557 0.300- 69 1.08 65 1.94 62 2.15 49 2.68 60 2.75 67 0.247 0.505 0.330- 70 0.99 68 1.58 68 0.103 0.646 0.329- 70 0.98 67 1.58 69 0.430 0.539 0.334- 66 1.08 70 0.152 0.551 0.317- 68 0.98 67 0.99 71 0.603 0.355 0.369- 65 1.30 72 0.325 0.480 0.392- 73 0.472 0.459 0.394- 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) 0.660721300 0.663056310 0.000712070 0.410949610 0.913074590 0.000542280 0.410933340 0.663146800 0.000780770 0.160762590 0.913099180 0.000986950 0.910671110 0.412931030 0.000747000 0.911081210 0.162717550 0.001068030 0.660994820 0.412939810 0.000855130 0.160990490 0.162948280 0.000701560 0.910785460 0.913046340 0.001124770 0.910491650 0.663214810 0.000605650 0.660702450 0.912995640 0.000780710 0.160752880 0.663135560 0.000642650 0.660988200 0.162718510 0.000940770 0.411138470 0.412808280 0.000755750 0.411005810 0.162801650 0.000891430 0.160897990 0.412843970 0.000604420 0.744318160 0.745851140 0.079788570 0.744681850 0.495479210 0.079840190 0.494448140 0.746138910 0.079698940 0.994313140 0.495729210 0.079394420 0.494563080 0.995734070 0.079969610 0.244734620 0.245868700 0.079836350 0.244617130 0.996206500 0.079699950 0.994973920 0.245379120 0.079905470 0.494639280 0.495705120 0.079656780 0.244272740 0.745792860 0.079708160 0.244562090 0.495512120 0.079416440 0.994506490 0.745619410 0.079795240 0.744960740 0.245227430 0.079944620 0.744346650 0.995692810 0.080112260 0.494607230 0.245644580 0.079947760 0.994879160 0.995073010 0.080414220 0.328526630 0.328201840 0.157486860 0.077768150 0.578147640 0.156749310 0.077685650 0.328126150 0.157336710 0.827877160 0.578013320 0.157295850 0.578112380 0.078634970 0.157921390 0.577955610 0.828606020 0.157736820 0.327810820 0.078954450 0.157745570 0.827687870 0.829220470 0.157575710 0.578683640 0.578271110 0.157247870 0.579373290 0.327985820 0.157351090 0.328052180 0.578592310 0.156860110 0.828924850 0.327380370 0.157681960 0.327181090 0.830208070 0.157113210 0.077900590 0.078492310 0.157939460 0.078381890 0.827911460 0.158167460 0.828489810 0.078164090 0.158081110 0.412698150 0.409752460 0.235475130 0.411653580 0.160393420 0.237024040 0.160019090 0.409906570 0.235369260 0.661953630 0.160794060 0.237129530 0.161469730 0.660957520 0.235919510 0.910922590 0.911548490 0.237301140 0.909436740 0.662055330 0.235471570 0.661145200 0.911619130 0.237081450 0.161148450 0.160758200 0.237014950 0.910831580 0.411166470 0.236774370 0.911484750 0.161053050 0.237355420 0.662750370 0.411061080 0.236650610 0.411326390 0.911994710 0.236918550 0.411936570 0.663633520 0.234896840 0.161461430 0.911976350 0.237130550 0.661374780 0.661745630 0.236875080 0.567614710 0.371724150 0.325640520 0.456265440 0.557099700 0.299935320 0.247202440 0.504506640 0.329954400 0.102959420 0.646001970 0.329342720 0.430401300 0.539353070 0.334155780 0.151576080 0.550856240 0.317187990 0.603097510 0.354640450 0.368947730 0.325478760 0.479815240 0.391573610 0.472252030 0.458863050 0.394495920 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) 0.66072130 0.66305631 0.00071207 0.41094961 0.91307459 0.00054228 0.41093334 0.66314680 0.00078077 0.16076259 0.91309918 0.00098695 0.91067111 0.41293103 0.00074700 0.91108121 0.16271755 0.00106803 0.66099482 0.41293981 0.00085513 0.16099049 0.16294828 0.00070156 0.91078546 0.91304634 0.00112477 0.91049165 0.66321481 0.00060565 0.66070245 0.91299564 0.00078071 0.16075288 0.66313556 0.00064265 0.66098820 0.16271851 0.00094077 0.41113847 0.41280828 0.00075575 0.41100581 0.16280165 0.00089143 0.16089799 0.41284397 0.00060442 0.74431816 0.74585114 0.07978857 0.74468185 0.49547921 0.07984019 0.49444814 0.74613891 0.07969894 0.99431314 0.49572921 0.07939442 0.49456308 0.99573407 0.07996961 0.24473462 0.24586870 0.07983635 0.24461713 0.99620650 0.07969995 0.99497392 0.24537912 0.07990547 0.49463928 0.49570512 0.07965678 0.24427274 0.74579286 0.07970816 0.24456209 0.49551212 0.07941644 0.99450649 0.74561941 0.07979524 0.74496074 0.24522743 0.07994462 0.74434665 0.99569281 0.08011226 0.49460723 0.24564458 0.07994776 0.99487916 0.99507301 0.08041422 0.32852663 0.32820184 0.15748686 0.07776815 0.57814764 0.15674931 0.07768565 0.32812615 0.15733671 0.82787716 0.57801332 0.15729585 0.57811238 0.07863497 0.15792139 0.57795561 0.82860602 0.15773682 0.32781082 0.07895445 0.15774557 0.82768787 0.82922047 0.15757571 0.57868364 0.57827111 0.15724787 0.57937329 0.32798582 0.15735109 0.32805218 0.57859231 0.15686011 0.82892485 0.32738037 0.15768196 0.32718109 0.83020807 0.15711321 0.07790059 0.07849231 0.15793946 0.07838189 0.82791146 0.15816746 0.82848981 0.07816409 0.15808111 0.41269815 0.40975246 0.23547513 0.41165358 0.16039342 0.23702404 0.16001909 0.40990657 0.23536926 0.66195363 0.16079406 0.23712953 0.16146973 0.66095752 0.23591951 0.91092259 0.91154849 0.23730114 0.90943674 0.66205533 0.23547157 0.66114520 0.91161913 0.23708145 0.16114845 0.16075820 0.23701495 0.91083158 0.41116647 0.23677437 0.91148475 0.16105305 0.23735542 0.66275037 0.41106108 0.23665061 0.41132639 0.91199471 0.23691855 0.41193657 0.66363352 0.23489684 0.16146143 0.91197635 0.23713055 0.66137478 0.66174563 0.23687508 0.56761471 0.37172415 0.32564052 0.45626544 0.55709970 0.29993532 0.24720244 0.50450664 0.32995440 0.10295942 0.64600197 0.32934272 0.43040130 0.53935307 0.33415578 0.15157608 0.55085624 0.31718799 0.60309751 0.35464045 0.36894773 0.32547876 0.47981524 0.39157361 0.47225203 0.45886305 0.39449592 position of ions in cartesian coordinates (Angst): 11.00096916 6.36635924 0.02068735 9.61773929 8.76691884 0.01575454 8.23209692 6.36722809 0.02268325 6.84407740 8.76715494 0.02867328 12.38558068 3.96477228 0.02170215 11.00308173 1.56233847 0.03102885 9.61749356 3.96485658 0.02484359 2.68818078 1.56455383 0.02038201 15.15921223 8.76664760 0.03267728 13.77102642 6.36788109 0.01759559 12.38628612 8.76616080 0.02268151 5.45830915 6.36712016 0.01867053 8.23033113 1.56234768 0.02733164 6.84663234 3.96359369 0.02195636 5.45926253 1.56314596 0.02589819 4.07243928 3.96393637 0.01755986 12.38676802 7.16131681 2.31805042 11.00287617 4.75736163 2.31955011 9.61807961 7.16407984 2.31544646 13.77189891 4.75976201 2.30659941 11.00297200 9.56057684 2.32331007 4.07630861 2.36071725 2.31943855 8.23446541 9.56511289 2.31547580 12.39142193 2.35601653 2.32144665 8.23193179 4.75953071 2.31422161 6.84249193 7.16075723 2.31571432 5.45828138 4.75767762 2.30723915 15.15929616 7.15909185 2.31824420 9.61871019 2.35456008 2.32258405 13.77206846 9.56018068 2.32745440 6.84537858 2.35856536 2.32267528 16.54626125 9.55422965 2.33622706 5.46171173 3.15124189 4.57537317 4.06713963 5.55110556 4.55394556 2.68024356 3.15051515 4.57101095 12.38277780 5.54981589 4.56982387 6.84538247 0.75501652 4.58799731 11.00107071 7.95589080 4.58263511 4.07208540 0.75808402 4.58288932 13.77323320 7.96179046 4.57795448 9.62142348 5.55229107 4.56842993 8.24162579 3.14916776 4.57142872 6.84447837 5.55537508 4.55716457 11.00502243 3.14335451 4.58104130 8.22963984 7.97127294 4.56451774 1.29879409 0.75364677 4.58852229 5.45849712 7.94922195 4.59514624 9.61868143 0.75049535 4.59263757 6.84698457 3.93425313 6.84112053 5.45309439 1.54002325 6.88612011 4.04641168 3.93573282 6.83804476 8.23036666 1.54387001 6.88918485 5.45418294 6.34620763 6.85403085 15.15242932 8.75226593 6.89417053 13.75290322 6.35674830 6.84101711 12.38356423 8.75294419 6.88778801 2.67779147 1.54352570 6.88585602 12.37757805 3.94782980 6.87886659 10.99832866 1.54635671 6.89574749 9.62654252 3.94681789 6.87527106 9.61593035 8.75655033 6.88305537 8.24591774 6.37190135 6.82431982 6.84560102 8.75637405 6.88921448 11.00094854 6.35377470 6.88179246 8.35372081 3.56912293 9.46064261 8.14682263 5.34901300 8.71384454 5.53741534 4.84403883 9.58597123 4.72257971 6.20261138 9.56820045 7.76169199 5.17861809 9.70803145 4.73415220 5.28906620 9.21507622 8.65241241 3.40509316 10.71882152 6.26838147 4.60696345 11.37615792 7.77949447 4.40579024 11.46105807 -------------------------------------------------------------------------------------------------------- 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 4615 (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 : 8984 total energy-change (2. order) : 0.4221956E+04 (-0.2537558E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14369.530585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005113 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742777 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403942.28683557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18476350 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00010610 eigenvalues EBANDS = 2483.79793546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.95621357 eV energy without entropy = 4221.95631967 energy(sigma->0) = 4221.95624894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4323067E+04 (-0.3918619E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14369.530585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005113 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742777 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403942.28683557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18476350 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00290020 eigenvalues EBANDS = -1839.27205319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.11076878 eV energy without entropy = -101.11366898 energy(sigma->0) = -101.11173551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3240485E+03 (-0.3026696E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14369.530585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005113 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742777 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403942.28683557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18476350 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00962073 eigenvalues EBANDS = -2163.32724649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.15924154 eV energy without entropy = -425.16886227 energy(sigma->0) = -425.16244845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8688784E+01 (-0.8576076E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14369.530585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005113 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742777 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403942.28683557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18476350 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01072143 eigenvalues EBANDS = -2172.01713135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.84802570 eV energy without entropy = -433.85874713 energy(sigma->0) = -433.85159951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.2959292E+00 (-0.2951929E+00) number of electron 674.0000009 magnetization 69.8641078 augmentation part 188.2002528 magnetization 53.6625991 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14369.530585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97848E+01 rms(broyden)= 0.97844E+01 rms(prec ) = 0.98649E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742777 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403942.28683557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18476350 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01073015 eigenvalues EBANDS = -2172.31306925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.14395489 eV energy without entropy = -434.15468504 energy(sigma->0) = -434.14753160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9669 total energy-change (2. order) : 0.4299481E+02 (-0.1066710E+02) number of electron 674.0000010 magnetization 67.7250495 augmentation part 200.2554624 magnetization 51.6468369 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.970181 electrons x Angstroem Tr[quadrupol] -14356.212531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027536 eV added-field ion interaction 11.070470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78675E+01 rms(broyden)= 0.78662E+01 rms(prec ) = 0.86557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7546 0.7546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.69524877 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403086.80677991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70397663 PAW double counting = 51900.63734195 -50192.54347128 entropy T*S EENTRO = 0.01821481 eigenvalues EBANDS = -2910.60478229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.14914652 eV energy without entropy = -391.16736132 energy(sigma->0) = -391.15521812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11416 total energy-change (2. order) :-0.4146263E+03 (-0.4090240E+02) number of electron 674.0000008 magnetization 66.4382488 augmentation part 181.5382806 magnetization 46.8101389 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -6.819925 electrons x Angstroem Tr[quadrupol] -14365.862368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.360684 eV added-field ion interaction -321.996435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15172E+02 rms(broyden)= 0.15171E+02 rms(prec ) = 0.20586E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5044 0.8887 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1030.29519612 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403918.20381069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.40020019 PAW double counting = 54809.63069504 -53124.60457001 entropy T*S EENTRO = -0.00062154 eigenvalues EBANDS = -2127.04366497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -805.77547106 eV energy without entropy = -805.77484951 energy(sigma->0) = -805.77526388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10032 total energy-change (2. order) : 0.3262378E+03 (-0.9890424E+01) number of electron 674.0000010 magnetization 62.8461206 augmentation part 194.9088715 magnetization 52.2534206 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.943011 electrons x Angstroem Tr[quadrupol] -14374.048137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026015 eV added-field ion interaction 38.896250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84065E+01 rms(broyden)= 0.84061E+01 rms(prec ) = 0.94675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5866 1.2908 0.3311 0.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.52254944 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403768.49359281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.22783135 PAW double counting = 56432.62999566 -54768.28920452 entropy T*S EENTRO = 0.00230301 eigenvalues EBANDS = -2290.88866434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.53767741 eV energy without entropy = -479.53998042 energy(sigma->0) = -479.53844508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) : 0.5659991E+02 (-0.7598953E+01) number of electron 674.0000010 magnetization 59.6109365 augmentation part 200.1757432 magnetization 50.8059197 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.866319 electrons x Angstroem Tr[quadrupol] -14350.457449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021956 eV added-field ion interaction -27.978661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62468E+01 rms(broyden)= 0.62466E+01 rms(prec ) = 0.85269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 1.7732 0.6421 0.3113 0.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.65169737 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403031.45729101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.16392470 PAW double counting = 59777.75603163 -58150.69051198 entropy T*S EENTRO = -0.00721428 eigenvalues EBANDS = -2874.10550627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.93776502 eV energy without entropy = -422.93055074 energy(sigma->0) = -422.93536026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.5678433E+02 (-0.2906703E+01) number of electron 674.0000010 magnetization 57.6424208 augmentation part 199.8701991 magnetization 42.0946162 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.369294 electrons x Angstroem Tr[quadrupol] -14380.161723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.054852 eV added-field ion interaction -36.051847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24571E+01 rms(broyden)= 0.24568E+01 rms(prec ) = 0.26603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 1.9747 0.5781 0.5781 0.3024 0.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.54561555 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403711.43078883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.84657460 PAW double counting = 60923.63024166 -59297.83296243 entropy T*S EENTRO = -0.03059062 eigenvalues EBANDS = -2133.63263375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.15343901 eV energy without entropy = -366.12284839 energy(sigma->0) = -366.14324213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) :-0.3541802E+00 (-0.1467667E+01) number of electron 674.0000010 magnetization 56.3847823 augmentation part 201.3222629 magnetization 40.9606439 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.336233 electrons x Angstroem Tr[quadrupol] -14372.684919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003307 eV added-field ion interaction -9.855789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21221E+01 rms(broyden)= 0.21216E+01 rms(prec ) = 0.22038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6773 2.0641 0.5800 0.5800 0.1131 0.3021 0.4247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79321800 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403523.79471577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.12503935 PAW double counting = 61538.79938961 -59920.01565438 entropy T*S EENTRO = -0.00159816 eigenvalues EBANDS = -2337.16440262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.50761917 eV energy without entropy = -366.50602101 energy(sigma->0) = -366.50708645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.8020395E+00 (-0.4380114E+00) number of electron 674.0000010 magnetization 54.5185437 augmentation part 201.1739685 magnetization 37.8885413 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.216018 electrons x Angstroem Tr[quadrupol] -14372.678520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001365 eV added-field ion interaction 8.265552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14133E+01 rms(broyden)= 0.14132E+01 rms(prec ) = 0.15934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 2.0981 0.7297 0.7297 0.5739 0.1131 0.3242 0.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.91650152 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403526.13970421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.03578253 PAW double counting = 61714.53538604 -60096.26873301 entropy T*S EENTRO = -0.00105749 eigenvalues EBANDS = -2352.13893888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.30965869 eV energy without entropy = -367.30860120 energy(sigma->0) = -367.30930619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) :-0.5337132E+01 (-0.2723398E+00) number of electron 674.0000010 magnetization 53.1530424 augmentation part 200.8336402 magnetization 37.2880327 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.328067 electrons x Angstroem Tr[quadrupol] -14369.017617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003149 eV added-field ion interaction 9.616426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13046E+01 rms(broyden)= 0.13045E+01 rms(prec ) = 0.13874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6922 1.9836 0.8846 0.8846 0.5545 0.5545 0.1131 0.2813 0.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.26559168 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403484.46000696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.46618911 PAW double counting = 61732.31161340 -60112.80401403 entropy T*S EENTRO = -0.00260710 eigenvalues EBANDS = -2398.17466113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.64679021 eV energy without entropy = -372.64418311 energy(sigma->0) = -372.64592118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.3784591E+01 (-0.1947215E+00) number of electron 674.0000010 magnetization 51.3694266 augmentation part 200.6165497 magnetization 35.3561777 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.278370 electrons x Angstroem Tr[quadrupol] -14367.952819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002267 eV added-field ion interaction 16.465195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11993E+01 rms(broyden)= 0.11993E+01 rms(prec ) = 0.12847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 1.6881 1.0989 1.0989 0.6276 0.6276 0.1131 0.2958 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.11524281 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403465.66370883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.01084871 PAW double counting = 61606.32663938 -59984.82491286 entropy T*S EENTRO = 0.00216239 eigenvalues EBANDS = -2427.14875802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.43138163 eV energy without entropy = -376.43354402 energy(sigma->0) = -376.43210242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) :-0.3803712E+01 (-0.1329153E+00) number of electron 674.0000010 magnetization 49.0024316 augmentation part 200.4601527 magnetization 33.5052745 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.330963 electrons x Angstroem Tr[quadrupol] -14367.694928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003204 eV added-field ion interaction 12.663717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95215E+00 rms(broyden)= 0.95213E+00 rms(prec ) = 0.99721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7044 1.7106 1.7106 0.8833 0.6220 0.6220 0.5536 0.1131 0.3101 0.3101 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.31282739 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403465.82980653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.56195891 PAW double counting = 61446.28607600 -59822.73125289 entropy T*S EENTRO = -0.00340833 eigenvalues EBANDS = -2426.58259302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.23509368 eV energy without entropy = -380.23168535 energy(sigma->0) = -380.23395757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10826 total energy-change (2. order) :-0.4787642E+01 (-0.1281018E+00) number of electron 674.0000010 magnetization 47.0591222 augmentation part 200.3944069 magnetization 32.1378204 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.564571 electrons x Angstroem Tr[quadrupol] -14366.909028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009325 eV added-field ion interaction 16.548916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83939E+00 rms(broyden)= 0.83936E+00 rms(prec ) = 0.88079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 1.7805 1.7805 0.7965 0.7965 0.6305 0.6305 0.1131 0.3348 0.3348 0.2778 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.19190593 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403453.94491586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.21701966 PAW double counting = 61480.79336812 -59857.86927869 entropy T*S EENTRO = -0.00672454 eigenvalues EBANDS = -2443.15521489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.02273547 eV energy without entropy = -385.01601093 energy(sigma->0) = -385.02049396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10565 total energy-change (2. order) :-0.3383762E+01 (-0.7253646E-01) number of electron 674.0000010 magnetization 44.0218767 augmentation part 200.4059763 magnetization 29.4481052 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.692327 electrons x Angstroem Tr[quadrupol] -14366.619790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014022 eV added-field ion interaction 36.818834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60592E+00 rms(broyden)= 0.60589E+00 rms(prec ) = 0.62319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7286 1.9061 1.9061 0.9682 0.9682 0.6312 0.6312 0.5385 0.1131 0.3175 0.2938 0.2629 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.45712633 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403436.23481088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.56296711 PAW double counting = 61519.57076717 -59897.46635649 entropy T*S EENTRO = -0.00985402 eigenvalues EBANDS = -2481.03744126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.40649724 eV energy without entropy = -388.39664322 energy(sigma->0) = -388.40321257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11236 total energy-change (2. order) :-0.4520170E+01 (-0.1080293E+00) number of electron 674.0000010 magnetization 41.4656546 augmentation part 200.4368781 magnetization 28.0708086 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.724091 electrons x Angstroem Tr[quadrupol] -14366.136482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015339 eV added-field ion interaction 44.989336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59989E+00 rms(broyden)= 0.59988E+00 rms(prec ) = 0.61611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7573 2.1228 2.1228 1.0665 1.0665 0.6040 0.6040 0.5420 0.5420 0.1131 0.3043 0.3043 0.2440 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.62631184 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403418.05424237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.34142041 PAW double counting = 61477.19866447 -59855.28519515 entropy T*S EENTRO = -0.01880420 eigenvalues EBANDS = -2508.48592690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.92666709 eV energy without entropy = -392.90786290 energy(sigma->0) = -392.92039903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.2623846E+01 (-0.7396784E-01) number of electron 674.0000010 magnetization 37.7940662 augmentation part 200.4069346 magnetization 25.4170416 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.712705 electrons x Angstroem Tr[quadrupol] -14366.283208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014860 eV added-field ion interaction 46.408345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62176E+00 rms(broyden)= 0.62175E+00 rms(prec ) = 0.64734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8134 2.8970 2.1804 1.2303 1.2303 0.6071 0.6071 0.6168 0.6168 0.1131 0.3080 0.3080 0.2533 0.2147 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.04579929 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403418.63508225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.71787923 PAW double counting = 61419.32712354 -59797.08936342 entropy T*S EENTRO = -0.01675433 eigenvalues EBANDS = -2510.65122002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.55051316 eV energy without entropy = -395.53375883 energy(sigma->0) = -395.54492838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11942 total energy-change (2. order) :-0.3552395E+01 (-0.1163555E+00) number of electron 674.0000010 magnetization 33.7595577 augmentation part 200.3234584 magnetization 22.5823703 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.670028 electrons x Angstroem Tr[quadrupol] -14366.811323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013134 eV added-field ion interaction 41.630286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50094E+00 rms(broyden)= 0.50093E+00 rms(prec ) = 0.51395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8648 3.6399 2.2370 1.3589 1.3589 0.6208 0.6208 0.6248 0.6248 0.5024 0.1131 0.3029 0.3029 0.2563 0.2077 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.26946718 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403431.84644726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.32185458 PAW double counting = 61331.44520938 -59708.48496806 entropy T*S EENTRO = -0.01423007 eigenvalues EBANDS = -2494.54489834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.10290779 eV energy without entropy = -399.08867771 energy(sigma->0) = -399.09816443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12224 total energy-change (2. order) :-0.3992855E+01 (-0.1223620E+00) number of electron 674.0000010 magnetization 26.9806641 augmentation part 200.1339134 magnetization 17.1604054 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.552315 electrons x Angstroem Tr[quadrupol] -14367.966086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008924 eV added-field ion interaction 31.020741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45177E+00 rms(broyden)= 0.45176E+00 rms(prec ) = 0.46457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 4.8131 2.3286 1.4786 1.4786 0.7388 0.7388 0.6230 0.6230 0.5646 0.1131 0.3462 0.3051 0.3051 0.2511 0.2084 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.66413186 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403457.88055967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.28657633 PAW double counting = 61252.70426924 -59628.99162074 entropy T*S EENTRO = -0.01307029 eigenvalues EBANDS = -2459.61659423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.09576270 eV energy without entropy = -403.08269242 energy(sigma->0) = -403.09140594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13286 total energy-change (2. order) :-0.5281780E+01 (-0.2463952E+00) number of electron 674.0000010 magnetization 23.6912973 augmentation part 199.9088317 magnetization 16.7368442 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.253632 electrons x Angstroem Tr[quadrupol] -14370.324397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001882 eV added-field ion interaction 11.974979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52069E+00 rms(broyden)= 0.52066E+00 rms(prec ) = 0.56474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 5.4226 2.3810 1.5094 1.5094 0.7673 0.7673 0.6238 0.6238 0.5518 0.1131 0.3832 0.3040 0.3040 0.2465 0.2465 0.2070 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.62541170 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403498.06639982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96991020 PAW double counting = 61140.84082686 -59516.45925314 entropy T*S EENTRO = -0.02689034 eigenvalues EBANDS = -2402.01225283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37754255 eV energy without entropy = -408.35065222 energy(sigma->0) = -408.36857911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11615 total energy-change (2. order) :-0.1205708E+01 (-0.4929051E-01) number of electron 674.0000010 magnetization 23.1817771 augmentation part 199.8686404 magnetization 17.7108572 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.066955 electrons x Angstroem Tr[quadrupol] -14371.679373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 1.962602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52850E+00 rms(broyden)= 0.52849E+00 rms(prec ) = 0.58523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 5.4092 2.3790 1.5080 1.5080 0.7681 0.7681 0.6236 0.6236 0.5532 0.1131 0.3856 0.3038 0.3038 0.2493 0.2493 0.2073 0.1979 0.0340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61478549 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403516.24797769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03167355 PAW double counting = 61086.74428716 -59462.23725744 entropy T*S EENTRO = -0.02843401 eigenvalues EBANDS = -2374.21143278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.58325092 eV energy without entropy = -409.55481691 energy(sigma->0) = -409.57377292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) : 0.6392260E-01 (-0.3458085E-02) number of electron 674.0000010 magnetization 23.8766064 augmentation part 199.8667339 magnetization 18.6632363 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.033606 electrons x Angstroem Tr[quadrupol] -14371.879970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.684266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51599E+00 rms(broyden)= 0.51599E+00 rms(prec ) = 0.57073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8955 5.3768 2.3605 1.4956 1.4956 0.6312 0.7924 0.7924 0.6218 0.6218 0.5520 0.4348 0.1131 0.3060 0.2949 0.2949 0.2560 0.2075 0.1982 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33654716 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403519.27713660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12171272 PAW double counting = 61079.59015913 -59455.09777639 entropy T*S EENTRO = -0.02811415 eigenvalues EBANDS = -2369.91582500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51932831 eV energy without entropy = -409.49121417 energy(sigma->0) = -409.50995693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.2601221E+00 (-0.1382946E-02) number of electron 674.0000010 magnetization 26.1085058 augmentation part 199.8763562 magnetization 20.4806395 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.048683 electrons x Angstroem Tr[quadrupol] -14371.439798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 0.700753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52154E+00 rms(broyden)= 0.52154E+00 rms(prec ) = 0.59225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 5.5552 2.3174 1.7825 1.4694 1.4694 0.8455 0.8455 0.6202 0.6202 0.5320 0.4638 0.1131 0.4001 0.3140 0.3140 0.2985 0.2522 0.2082 0.1983 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35299854 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403514.71804648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37041334 PAW double counting = 61090.60936448 -59466.12335453 entropy T*S EENTRO = -0.02800623 eigenvalues EBANDS = -2374.47368012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25920620 eV energy without entropy = -409.23119997 energy(sigma->0) = -409.24987079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12079 total energy-change (2. order) : 0.5634853E+00 (-0.9178508E-02) number of electron 674.0000010 magnetization 29.1330617 augmentation part 199.9120613 magnetization 22.0392480 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.114686 electrons x Angstroem Tr[quadrupol] -14370.769244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction 3.361717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44211E+00 rms(broyden)= 0.44211E+00 rms(prec ) = 0.49558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 6.2391 3.4565 2.2191 1.4963 1.4963 0.9405 0.9405 0.6156 0.6156 0.5969 0.5969 0.5754 0.1131 0.3429 0.3062 0.3062 0.2668 0.2535 0.2081 0.1983 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01364706 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403506.94806252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93972382 PAW double counting = 61123.32110869 -59498.88785720 entropy T*S EENTRO = -0.02493571 eigenvalues EBANDS = -2384.86044989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69572093 eV energy without entropy = -408.67078522 energy(sigma->0) = -408.68740903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14335 total energy-change (2. order) :-0.2906155E+00 (-0.2050429E-01) number of electron 674.0000010 magnetization 32.7164113 augmentation part 199.9123704 magnetization 24.0169332 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.221462 electrons x Angstroem Tr[quadrupol] -14370.918295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001435 eV added-field ion interaction 15.742206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49706E+00 rms(broyden)= 0.49705E+00 rms(prec ) = 0.51115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 6.1642 5.1224 2.2101 1.5215 1.5215 0.9747 0.9747 0.6164 0.6164 0.6395 0.6395 0.5587 0.1131 0.3617 0.3052 0.3052 0.2879 0.2541 0.2257 0.2081 0.1986 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.39308554 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403510.05090507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95041038 PAW double counting = 61174.15466343 -59549.98850669 entropy T*S EENTRO = -0.00894246 eigenvalues EBANDS = -2394.18724637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.98633643 eV energy without entropy = -408.97739397 energy(sigma->0) = -408.98335561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13097 total energy-change (2. order) : 0.5859918E+00 (-0.1206382E-01) number of electron 674.0000010 magnetization 30.5989475 augmentation part 199.9097722 magnetization 20.7575505 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.308804 electrons x Angstroem Tr[quadrupol] -14370.346275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002790 eV added-field ion interaction 29.321493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57702E+00 rms(broyden)= 0.57701E+00 rms(prec ) = 0.58552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 6.4964 4.1758 2.1804 1.5311 1.5311 0.9693 0.9693 0.6163 0.6163 0.6376 0.6376 0.5677 0.2013 0.1131 0.3626 0.3057 0.3057 0.2902 0.2537 0.2317 0.2081 0.1985 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.97101792 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403500.06047675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72966067 PAW double counting = 61222.74596572 -59598.75457705 entropy T*S EENTRO = -0.00746246 eigenvalues EBANDS = -2417.77557748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.40034462 eV energy without entropy = -408.39288216 energy(sigma->0) = -408.39785713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.6568854E+00 (-0.3375538E-02) number of electron 674.0000010 magnetization 22.4611268 augmentation part 199.9059319 magnetization 13.1748988 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.288880 electrons x Angstroem Tr[quadrupol] -14371.143146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002441 eV added-field ion interaction 30.015455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53964E+00 rms(broyden)= 0.53963E+00 rms(prec ) = 0.55431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0615 8.6406 1.8387 1.8387 2.0555 1.6578 1.6578 0.9745 0.9745 0.6185 0.6185 0.6451 0.6451 0.4800 0.4800 0.1131 0.3262 0.3069 0.3069 0.2625 0.2522 0.1984 0.2088 0.2088 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.66532807 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403509.03988457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00823617 PAW double counting = 61201.56033046 -59577.55097943 entropy T*S EENTRO = -0.00834726 eigenvalues EBANDS = -2409.44301829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.05723005 eV energy without entropy = -409.04888279 energy(sigma->0) = -409.05444763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15263 total energy-change (2. order) :-0.1376129E+01 (-0.5547045E-01) number of electron 674.0000010 magnetization 14.5402523 augmentation part 199.8779800 magnetization 8.6319564 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.005683 electrons x Angstroem Tr[quadrupol] -14373.328729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.302230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55156E+00 rms(broyden)= 0.55154E+00 rms(prec ) = 0.56491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1867 11.3464 2.2503 2.2503 2.0337 1.7788 1.7788 1.0040 1.0040 0.6193 0.6193 0.6726 0.6726 0.4821 0.4821 0.1131 0.3652 0.3138 0.3138 0.2960 0.2554 0.2511 0.2081 0.1983 0.1681 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35008401 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403539.13826857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44632834 PAW double counting = 61142.36046378 -59518.66241474 entropy T*S EENTRO = -0.03047202 eigenvalues EBANDS = -2348.51018471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43335911 eV energy without entropy = -410.40288709 energy(sigma->0) = -410.42320177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14846 total energy-change (2. order) :-0.1019866E+01 (-0.3249536E-01) number of electron 674.0000010 magnetization 5.3206019 augmentation part 199.8505097 magnetization 2.8830900 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.188959 electrons x Angstroem Tr[quadrupol] -14375.804852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001045 eV added-field ion interaction -14.559322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57612E+00 rms(broyden)= 0.57610E+00 rms(prec ) = 0.58832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 15.1039 2.3620 2.3620 2.0377 1.8263 1.8263 1.0001 1.0001 0.6202 0.6202 0.6882 0.6882 0.5034 0.4557 0.4557 0.1131 0.3643 0.3047 0.3047 0.2856 0.2533 0.2464 0.2081 0.1984 0.1679 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.09194795 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403564.92366096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30176350 PAW double counting = 61091.89366531 -59468.51914221 entropy T*S EENTRO = -0.00110060 eigenvalues EBANDS = -2308.04780277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45322498 eV energy without entropy = -411.45212438 energy(sigma->0) = -411.45285811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14821 total energy-change (2. order) :-0.9008516E+00 (-0.3426955E-01) number of electron 674.0000010 magnetization 4.5695928 augmentation part 199.8683812 magnetization 3.6536511 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.396304 electrons x Angstroem Tr[quadrupol] -14378.291671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004595 eV added-field ion interaction -32.900172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30971E+00 rms(broyden)= 0.30970E+00 rms(prec ) = 0.32518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 15.2744 2.3543 2.3543 2.0426 1.8231 1.8231 0.9940 0.9940 0.6885 0.6885 0.6200 0.6200 0.4909 0.4317 0.4317 0.1131 0.3793 0.3017 0.3017 0.2905 0.2529 0.2454 0.2081 0.1986 0.1900 0.1677 0.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.74754791 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403590.74622330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34115265 PAW double counting = 61027.74756138 -59404.54603533 entropy T*S EENTRO = 0.00851074 eigenvalues EBANDS = -2263.65769542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.35407657 eV energy without entropy = -412.36258731 energy(sigma->0) = -412.35691348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) :-0.1161157E+00 (-0.1095302E-02) number of electron 674.0000010 magnetization 5.2672754 augmentation part 199.8777783 magnetization 4.5135669 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.409607 electrons x Angstroem Tr[quadrupol] -14378.364852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004908 eV added-field ion interaction -35.226600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26840E+00 rms(broyden)= 0.26840E+00 rms(prec ) = 0.28020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 15.1758 2.4168 2.4168 2.0016 1.8265 1.8265 0.9709 0.9709 0.6197 0.6197 0.6789 0.6789 0.5385 0.5385 0.5025 0.5025 0.1131 0.3645 0.3645 0.3047 0.3047 0.2809 0.2534 0.2440 0.2081 0.1984 0.1680 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.42080603 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403590.30627270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20003977 PAW double counting = 61022.69843019 -59399.52256376 entropy T*S EENTRO = 0.00490440 eigenvalues EBANDS = -2261.71664102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47019227 eV energy without entropy = -412.47509668 energy(sigma->0) = -412.47182708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10502 total energy-change (2. order) :-0.6689810E-01 (-0.9636266E-03) number of electron 674.0000010 magnetization 6.0844943 augmentation part 199.8969902 magnetization 5.2619189 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.387402 electrons x Angstroem Tr[quadrupol] -14377.904113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004391 eV added-field ion interaction -34.472828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26237E+00 rms(broyden)= 0.26237E+00 rms(prec ) = 0.28017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 16.6609 2.5305 2.5305 1.9734 1.9734 1.7345 1.1191 1.1191 0.8688 0.8688 0.6237 0.6237 0.5840 0.5840 0.5535 0.5535 0.4592 0.1131 0.3513 0.3062 0.3062 0.2834 0.2530 0.2463 0.2081 0.1984 0.1680 0.1918 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.17509632 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403580.95240169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10348202 PAW double counting = 61039.19963366 -59416.17774069 entropy T*S EENTRO = 0.00746327 eigenvalues EBANDS = -2271.64372807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53709037 eV energy without entropy = -412.54455364 energy(sigma->0) = -412.53957813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12869 total energy-change (2. order) :-0.2271645E+00 (-0.4990363E-02) number of electron 674.0000010 magnetization 3.1551607 augmentation part 199.9815048 magnetization 2.2864739 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.359019 electrons x Angstroem Tr[quadrupol] -14376.887539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003771 eV added-field ion interaction -31.947218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25680E+00 rms(broyden)= 0.25680E+00 rms(prec ) = 0.30177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 19.5675 2.2793 2.2793 2.2215 2.2215 1.5932 1.2139 1.2139 0.9556 0.9556 0.6232 0.6232 0.6021 0.6021 0.5357 0.5357 0.5380 0.1131 0.3630 0.3063 0.3063 0.3114 0.2785 0.2529 0.2454 0.2081 0.1983 0.1884 0.1680 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.70132555 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403548.68833884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70525586 PAW double counting = 61094.45611089 -59472.13691346 entropy T*S EENTRO = 0.00966511 eigenvalues EBANDS = -2305.56246476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76425484 eV energy without entropy = -412.77391995 energy(sigma->0) = -412.76747655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11938 total energy-change (2. order) :-0.1349362E+00 (-0.3148675E-02) number of electron 674.0000010 magnetization 1.9354278 augmentation part 200.0278361 magnetization 1.5389466 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.460768 electrons x Angstroem Tr[quadrupol] -14378.254877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006211 eV added-field ion interaction -24.504222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16384E+00 rms(broyden)= 0.16384E+00 rms(prec ) = 0.21131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 21.2602 2.1850 2.1850 2.3146 2.3146 1.5922 1.3693 1.3693 1.0433 1.0433 0.6220 0.6220 0.6112 0.6112 0.5265 0.5265 0.5608 0.5436 0.1131 0.3522 0.3077 0.3077 0.2992 0.2741 0.2532 0.2439 0.2081 0.1983 0.1886 0.1680 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.14188118 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403544.18237471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42538882 PAW double counting = 61085.12332740 -59463.08344879 entropy T*S EENTRO = 0.00109316 eigenvalues EBANDS = -2317.07616287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.89919101 eV energy without entropy = -412.90028417 energy(sigma->0) = -412.89955540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) :-0.2300315E+00 (-0.2186539E-02) number of electron 674.0000010 magnetization 1.8396357 augmentation part 200.0608382 magnetization 1.6862263 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.399672 electrons x Angstroem Tr[quadrupol] -14378.135480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004673 eV added-field ion interaction -26.024955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15943E+00 rms(broyden)= 0.15942E+00 rms(prec ) = 0.18543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 21.6593 2.4283 2.4283 2.1317 2.1317 1.5482 1.5482 1.4129 1.0321 1.0321 0.6190 0.6190 0.6726 0.6726 0.5742 0.5742 0.5147 0.5147 0.1131 0.3534 0.3062 0.3062 0.3006 0.2796 0.2673 0.2528 0.2444 0.2081 0.1983 0.1886 0.1680 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.62268648 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403533.04492485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08670153 PAW double counting = 61071.64676533 -59449.64229985 entropy T*S EENTRO = 0.00008827 eigenvalues EBANDS = -2326.54934422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12922250 eV energy without entropy = -413.12931077 energy(sigma->0) = -413.12925193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.1288698E+00 (-0.1286003E-02) number of electron 674.0000010 magnetization 1.5639405 augmentation part 200.0938449 magnetization 1.4505440 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.323177 electrons x Angstroem Tr[quadrupol] -14377.213098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003055 eV added-field ion interaction -22.972364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10555E+00 rms(broyden)= 0.10555E+00 rms(prec ) = 0.13188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 21.9950 2.6340 2.6340 2.0549 2.0549 1.6017 1.6017 1.3474 1.0658 1.0658 0.7290 0.7290 0.6162 0.6162 0.5282 0.5282 0.5458 0.5458 0.4752 0.1131 0.4164 0.3413 0.3091 0.3091 0.2885 0.2698 0.2532 0.2439 0.2081 0.1983 0.1886 0.1680 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.67689510 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403508.80215562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83383718 PAW double counting = 61086.99786976 -59465.20520100 entropy T*S EENTRO = -0.00081152 eigenvalues EBANDS = -2353.50963099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25809229 eV energy without entropy = -413.25728077 energy(sigma->0) = -413.25782178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11023 total energy-change (2. order) :-0.1609935E+00 (-0.9262160E-03) number of electron 674.0000010 magnetization 1.3709984 augmentation part 200.1092366 magnetization 1.3091709 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.283498 electrons x Angstroem Tr[quadrupol] -14376.378463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002351 eV added-field ion interaction -20.151884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67338E-01 rms(broyden)= 0.67334E-01 rms(prec ) = 0.72650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 22.3307 2.6947 2.6947 2.0387 2.0387 1.6521 1.6521 1.5000 1.0631 1.0631 0.7838 0.7838 0.6201 0.6201 0.6081 0.6081 0.5144 0.5144 0.4921 0.4315 0.1131 0.3542 0.3113 0.3113 0.3041 0.2872 0.2647 0.2533 0.2437 0.2081 0.1983 0.1886 0.1680 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.49807894 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403486.89418280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58649979 PAW double counting = 61094.94700418 -59473.24549658 entropy T*S EENTRO = -0.00157288 eigenvalues EBANDS = -2378.06052125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41908579 eV energy without entropy = -413.41751290 energy(sigma->0) = -413.41856149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11724 total energy-change (2. order) :-0.2514596E+00 (-0.1367341E-02) number of electron 674.0000010 magnetization 1.2536362 augmentation part 200.1237515 magnetization 1.2195667 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.229121 electrons x Angstroem Tr[quadrupol] -14375.278296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001536 eV added-field ion interaction -15.602988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70810E-01 rms(broyden)= 0.70807E-01 rms(prec ) = 0.78121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 22.5212 2.7075 2.7075 2.0328 2.0328 1.8580 1.6361 1.6361 1.0065 1.0065 0.8302 0.8302 0.6205 0.6205 0.6594 0.6594 0.4936 0.4936 0.5310 0.5310 0.1131 0.3743 0.3355 0.3093 0.3093 0.2915 0.2689 0.2532 0.2439 0.2081 0.1983 0.2062 0.1885 0.1680 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.04779075 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403457.35093288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24385225 PAW double counting = 61094.96942438 -59473.23003516 entropy T*S EENTRO = -0.00131664 eigenvalues EBANDS = -2412.10043294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67054543 eV energy without entropy = -413.66922879 energy(sigma->0) = -413.67010655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) :-0.7912581E-01 (-0.7262466E-03) number of electron 674.0000010 magnetization 0.7276421 augmentation part 200.1296044 magnetization 0.7069992 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.191663 electrons x Angstroem Tr[quadrupol] -14374.618817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001075 eV added-field ion interaction -12.480286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56259E-01 rms(broyden)= 0.56257E-01 rms(prec ) = 0.59604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 22.8193 2.9536 2.9536 2.4301 2.0441 2.0441 1.5503 1.5503 1.0143 1.0143 1.0529 0.7517 0.7517 0.6186 0.6186 0.6413 0.6413 0.5092 0.5092 0.5294 0.1131 0.4199 0.3517 0.3087 0.3087 0.3114 0.2849 0.2670 0.2531 0.2439 0.2081 0.1983 0.1886 0.1680 0.1717 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.17095377 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403439.66490043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11605074 PAW double counting = 61092.07946280 -59470.27409116 entropy T*S EENTRO = -0.00129744 eigenvalues EBANDS = -2432.92695431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74967124 eV energy without entropy = -413.74837379 energy(sigma->0) = -413.74923876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12298 total energy-change (2. order) :-0.1265363E+00 (-0.1800655E-02) number of electron 674.0000010 magnetization 0.2116946 augmentation part 200.1438014 magnetization 0.2722257 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.119313 electrons x Angstroem Tr[quadrupol] -14373.423713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -7.057182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55631E-01 rms(broyden)= 0.55628E-01 rms(prec ) = 0.63765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 22.9976 2.9516 2.9093 2.9093 2.0576 2.0576 1.5369 1.5369 1.2457 1.0693 1.0693 0.7285 0.7285 0.6183 0.6183 0.6260 0.6260 0.5038 0.5038 0.5176 0.5176 0.1131 0.3709 0.3447 0.3093 0.3093 0.2983 0.2768 0.2635 0.2530 0.2439 0.2081 0.1983 0.1886 0.1717 0.1680 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59471624 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403407.82937554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90156198 PAW double counting = 61091.88119133 -59470.04026860 entropy T*S EENTRO = -0.00093390 eigenvalues EBANDS = -2470.13420380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87620749 eV energy without entropy = -413.87527359 energy(sigma->0) = -413.87589619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11729 total energy-change (2. order) :-0.6950892E-01 (-0.9559854E-03) number of electron 674.0000010 magnetization -0.1612702 augmentation part 200.1564299 magnetization -0.0260901 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.067756 electrons x Angstroem Tr[quadrupol] -14372.478633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -3.401204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48053E-01 rms(broyden)= 0.48051E-01 rms(prec ) = 0.55735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 23.0510 4.6444 2.5750 2.5750 2.0595 2.0595 1.6462 1.5345 1.5345 1.0437 1.0437 0.7698 0.7698 0.6187 0.6187 0.6684 0.6684 0.5797 0.5797 0.4995 0.4995 0.4392 0.1131 0.3578 0.3199 0.3079 0.3079 0.2868 0.2697 0.2441 0.2538 0.2513 0.2081 0.1983 0.1886 0.1680 0.1717 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25097644 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403383.86320925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75926031 PAW double counting = 61097.32289030 -59475.53121366 entropy T*S EENTRO = -0.00063556 eigenvalues EBANDS = -2497.63488981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94571642 eV energy without entropy = -413.94508086 energy(sigma->0) = -413.94550456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12189 total energy-change (2. order) :-0.8618022E-01 (-0.1227038E-02) number of electron 674.0000010 magnetization 0.0042817 augmentation part 200.1669764 magnetization 0.1626703 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.014354 electrons x Angstroem Tr[quadrupol] -14371.201874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.506396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40891E-01 rms(broyden)= 0.40889E-01 rms(prec ) = 0.42177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4529 22.9459 6.0398 2.6569 2.6569 2.0543 2.0543 1.9613 1.5395 1.5395 0.9468 0.9468 0.8370 0.8370 0.7646 0.7646 0.6184 0.6184 0.5708 0.5708 0.5029 0.5029 0.5391 0.1131 0.4023 0.3493 0.3085 0.3085 0.3138 0.2871 0.2683 0.2531 0.2438 0.2438 0.2081 0.1983 0.1886 0.1680 0.1717 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14591247 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403356.05548006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.59755831 PAW double counting = 61106.16776642 -59484.42537380 entropy T*S EENTRO = -0.00060186 eigenvalues EBANDS = -2528.21278292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03189663 eV energy without entropy = -414.03129477 energy(sigma->0) = -414.03169601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11933 total energy-change (2. order) :-0.6236159E-01 (-0.9389838E-03) number of electron 674.0000010 magnetization 0.1401676 augmentation part 200.1695049 magnetization 0.2158209 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.018538 electrons x Angstroem Tr[quadrupol] -14370.091596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.543382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27660E-01 rms(broyden)= 0.27659E-01 rms(prec ) = 0.30306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 22.8562 7.9310 2.7373 2.7373 2.0522 2.0522 2.1133 1.5332 1.5332 1.0247 1.0247 1.0189 0.8405 0.7151 0.7151 0.6182 0.6182 0.5957 0.5957 0.5004 0.5004 0.5321 0.5321 0.1131 0.3616 0.3230 0.3230 0.3092 0.3092 0.2869 0.2680 0.2531 0.2431 0.2431 0.2081 0.1983 0.1886 0.1680 0.1717 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19568661 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403336.08908821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.50156124 PAW double counting = 61113.51633209 -59491.77698333 entropy T*S EENTRO = -0.00093229 eigenvalues EBANDS = -2549.19193914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09425822 eV energy without entropy = -414.09332593 energy(sigma->0) = -414.09394746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.5932069E-01 (-0.3077768E-03) number of electron 674.0000010 magnetization 0.1027225 augmentation part 200.1675817 magnetization 0.1147883 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.033588 electrons x Angstroem Tr[quadrupol] -14369.467583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.884332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25487E-01 rms(broyden)= 0.25486E-01 rms(prec ) = 0.29469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 22.8404 9.1034 2.7715 2.7715 2.0497 2.0497 2.1250 1.4948 1.4948 1.0495 1.0495 1.0304 1.0304 0.7027 0.7027 0.6179 0.6179 0.6543 0.6078 0.6078 0.5020 0.5020 0.5329 0.1131 0.3699 0.3699 0.3405 0.3081 0.3081 0.2999 0.2853 0.2679 0.2531 0.2437 0.2422 0.2081 0.1983 0.1886 0.1717 0.1680 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53661410 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403326.27290323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43686359 PAW double counting = 61116.22857013 -59494.47809613 entropy T*S EENTRO = -0.00113585 eigenvalues EBANDS = -2559.35459633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.15357891 eV energy without entropy = -414.15244306 energy(sigma->0) = -414.15320030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) :-0.5064188E-01 (-0.8052293E-04) number of electron 674.0000010 magnetization 0.1036181 augmentation part 200.1667108 magnetization 0.1050362 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.036017 electrons x Angstroem Tr[quadrupol] -14369.260393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 0.948272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24080E-01 rms(broyden)= 0.24080E-01 rms(prec ) = 0.27714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 22.7134 9.9817 2.8416 2.8416 2.0497 2.0497 1.7878 1.7878 1.4110 1.4110 1.1570 1.0103 1.0103 0.7359 0.7359 0.6182 0.6182 0.7227 0.6264 0.6264 0.5029 0.5029 0.4970 0.4970 0.1131 0.3791 0.3504 0.3087 0.3087 0.3124 0.2888 0.2790 0.2673 0.2532 0.2081 0.2439 0.2414 0.1983 0.1886 0.1717 0.1680 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60054890 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403323.53355884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39156877 PAW double counting = 61116.03788851 -59494.28529584 entropy T*S EENTRO = -0.00121369 eigenvalues EBANDS = -2562.16526340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20422079 eV energy without entropy = -414.20300709 energy(sigma->0) = -414.20381622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) :-0.2906954E-01 (-0.2985142E-04) number of electron 674.0000010 magnetization 0.1005172 augmentation part 200.1645477 magnetization 0.0944224 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.029785 electrons x Angstroem Tr[quadrupol] -14369.223232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.784203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19777E-01 rms(broyden)= 0.19777E-01 rms(prec ) = 0.22543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 22.6043 10.4766 2.8963 2.8963 2.0512 2.0512 1.9265 1.9265 1.4270 1.4270 1.1865 1.0142 1.0142 0.7399 0.7399 0.7495 0.6183 0.6183 0.6474 0.6474 0.5018 0.5018 0.5152 0.5152 0.4502 0.1131 0.3639 0.3285 0.3090 0.3090 0.3163 0.2878 0.2703 0.2644 0.2531 0.2081 0.2439 0.2413 0.1983 0.1886 0.1717 0.1680 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43649140 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403324.26662324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37726847 PAW double counting = 61114.49774673 -59492.73128947 entropy T*S EENTRO = -0.00119208 eigenvalues EBANDS = -2561.29679694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23329033 eV energy without entropy = -414.23209825 energy(sigma->0) = -414.23289297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.1930344E-01 (-0.2312964E-04) number of electron 674.0000010 magnetization 0.0570304 augmentation part 200.1613601 magnetization 0.0482857 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.018665 electrons x Angstroem Tr[quadrupol] -14369.251858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.491414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13892E-01 rms(broyden)= 0.13891E-01 rms(prec ) = 0.16084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 22.5768 10.9672 2.9676 2.9676 2.0518 2.0518 1.9661 1.9661 1.4486 1.4486 1.4012 1.0171 1.0171 0.8083 0.8083 0.7298 0.7298 0.6182 0.6182 0.5823 0.5823 0.5719 0.5719 0.5015 0.5015 0.1131 0.3740 0.3537 0.3249 0.3086 0.3086 0.3041 0.2869 0.2678 0.2081 0.2532 0.2561 0.2440 0.2411 0.1983 0.1886 0.1680 0.1717 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14371830 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403326.39112551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37542561 PAW double counting = 61112.71675561 -59490.93188062 entropy T*S EENTRO = -0.00112288 eigenvalues EBANDS = -2558.91546909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25259377 eV energy without entropy = -414.25147088 energy(sigma->0) = -414.25221947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.1890818E-01 (-0.2169020E-04) number of electron 674.0000010 magnetization -0.0551067 augmentation part 200.1575176 magnetization -0.0577674 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.005342 electrons x Angstroem Tr[quadrupol] -14369.295494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.363761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96369E-02 rms(broyden)= 0.96363E-02 rms(prec ) = 0.11480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 23.1213 9.6743 2.6237 1.9555 1.9555 2.1687 2.1687 1.4920 1.4920 1.4882 1.1164 1.1164 0.6207 0.6207 0.7381 0.6998 0.6998 0.6009 0.6009 0.5622 0.4500 0.1030 0.3807 0.3694 0.3605 0.1666 0.1688 0.1721 0.1890 0.1984 0.2081 0.3180 0.3011 0.2878 0.2878 0.2679 0.2412 0.2441 0.2527 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01607477 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403329.29059027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37359731 PAW double counting = 61111.46990149 -59489.67299960 entropy T*S EENTRO = -0.00106269 eigenvalues EBANDS = -2555.91752775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27150195 eV energy without entropy = -414.27043926 energy(sigma->0) = -414.27114772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11974 total energy-change (2. order) :-0.4361987E-02 (-0.4120093E-04) number of electron 674.0000010 magnetization -0.0485547 augmentation part 200.1512650 magnetization -0.0298004 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.021144 electrons x Angstroem Tr[quadrupol] -14369.534029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.061391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93928E-02 rms(broyden)= 0.93912E-02 rms(prec ) = 0.11680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 23.1127 10.1433 2.7146 1.9570 1.9570 2.1675 2.1675 1.5291 1.5291 1.5233 1.3260 1.0180 1.0180 0.6211 0.6211 0.6575 0.6575 0.6363 0.6363 0.5831 0.5329 0.1023 0.4012 0.3682 0.3622 0.3397 0.1721 0.1666 0.1681 0.1894 0.1983 0.2081 0.3129 0.2877 0.2877 0.2814 0.2676 0.2531 0.2440 0.2412 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59091017 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403336.21345702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39584784 PAW double counting = 61107.60884353 -59485.78485945 entropy T*S EENTRO = -0.00100330 eigenvalues EBANDS = -2547.62325051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27586393 eV energy without entropy = -414.27486064 energy(sigma->0) = -414.27552950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9565 total energy-change (2. order) :-0.1115405E-01 (-0.8421290E-05) number of electron 674.0000010 magnetization -0.0281402 augmentation part 200.1485792 magnetization -0.0109566 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.029795 electrons x Angstroem Tr[quadrupol] -14369.504469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -2.384582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85361E-02 rms(broyden)= 0.85358E-02 rms(prec ) = 0.11931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 23.0908 11.1089 3.1824 2.4979 1.9335 1.9335 2.1158 1.4909 1.4909 1.5257 1.5257 1.0673 1.0673 0.8116 0.6385 0.6385 0.6552 0.6552 0.5954 0.5954 0.5486 0.5486 0.1028 0.3906 0.3662 0.3662 0.3352 0.1722 0.1666 0.1683 0.1896 0.1983 0.2081 0.3118 0.2878 0.2878 0.2792 0.2676 0.2530 0.2412 0.2441 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26770707 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403337.72349512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39290490 PAW double counting = 61108.16481836 -59486.34094589 entropy T*S EENTRO = -0.00105715 eigenvalues EBANDS = -2544.79805497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28701799 eV energy without entropy = -414.28596084 energy(sigma->0) = -414.28666561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) :-0.5299629E-02 (-0.7533966E-05) number of electron 674.0000010 magnetization -0.0348647 augmentation part 200.1472272 magnetization -0.0225887 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.036920 electrons x Angstroem Tr[quadrupol] -14369.511105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -3.395496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46796E-02 rms(broyden)= 0.46793E-02 rms(prec ) = 0.65672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 23.0955 11.6637 3.4625 1.9261 1.9261 2.4421 2.2381 1.5231 1.5231 1.5052 1.5052 0.9960 0.9960 1.0212 0.6431 0.6431 0.6593 0.6593 0.6028 0.6028 0.5597 0.5597 0.0966 0.3923 0.3923 0.3656 0.3656 0.1666 0.1684 0.1721 0.1897 0.1984 0.2081 0.3224 0.3108 0.2871 0.2871 0.2749 0.2678 0.2530 0.2414 0.2440 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25677890 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403339.13649009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39302085 PAW double counting = 61108.24017728 -59486.41773594 entropy T*S EENTRO = -0.00105262 eigenvalues EBANDS = -2542.37812080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29231762 eV energy without entropy = -414.29126500 energy(sigma->0) = -414.29196674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7461 total energy-change (2. order) :-0.1728417E-02 (-0.2377950E-05) number of electron 674.0000010 magnetization -0.0365142 augmentation part 200.1475307 magnetization -0.0244930 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.040549 electrons x Angstroem Tr[quadrupol] -14369.521648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -3.971194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30235E-02 rms(broyden)= 0.30232E-02 rms(prec ) = 0.38087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 23.1054 11.7739 3.6258 1.9316 1.9316 2.4505 2.2141 1.5770 1.5770 1.4828 1.4828 1.1445 0.9636 0.9636 0.6455 0.6455 0.6670 0.6670 0.6167 0.6167 0.6106 0.6106 0.5367 0.0975 0.3931 0.3649 0.3649 0.3541 0.1721 0.1666 0.1684 0.1896 0.1984 0.2081 0.3157 0.3034 0.2888 0.2888 0.2728 0.2671 0.2530 0.2411 0.2440 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.68107256 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403339.82050588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39253821 PAW double counting = 61107.82745814 -59486.00710997 entropy T*S EENTRO = -0.00104853 eigenvalues EBANDS = -2541.11755536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29404603 eV energy without entropy = -414.29299750 energy(sigma->0) = -414.29369652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) :-0.5431258E-03 (-0.1079306E-05) number of electron 674.0000010 magnetization -0.0228685 augmentation part 200.1478854 magnetization -0.0114593 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.043291 electrons x Angstroem Tr[quadrupol] -14369.538558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -4.368902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28551E-02 rms(broyden)= 0.28549E-02 rms(prec ) = 0.34230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 17.6434 11.1406 3.6156 2.7154 1.8647 1.8647 1.8734 1.4991 1.4991 1.4504 1.0694 1.0694 0.8701 0.7642 0.5739 0.5739 0.6562 0.6562 0.5439 0.4939 0.0918 0.3909 0.3909 0.3589 0.1718 0.1670 0.1670 0.1889 0.1982 0.3260 0.3131 0.2922 0.2922 0.2805 0.2662 0.2662 0.2509 0.2464 0.2410 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.28335756 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403340.46332489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39288857 PAW double counting = 61107.42474109 -59485.60521267 entropy T*S EENTRO = -0.00104181 eigenvalues EBANDS = -2540.07710182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29458916 eV energy without entropy = -414.29354735 energy(sigma->0) = -414.29424189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6657 total energy-change (2. order) :-0.4510683E-03 (-0.1121418E-05) number of electron 674.0000010 magnetization 0.0015680 augmentation part 200.1483394 magnetization 0.0093385 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.046778 electrons x Angstroem Tr[quadrupol] -14369.575313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -4.720802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20416E-02 rms(broyden)= 0.20412E-02 rms(prec ) = 0.24356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 17.4487 11.2656 3.7630 2.7188 1.8945 1.8945 2.1405 1.5057 1.5057 1.4893 1.0796 1.0796 0.9221 0.8412 0.7097 0.7097 0.5826 0.5826 0.5311 0.4778 0.0918 0.4202 0.3974 0.3688 0.3591 0.1670 0.1670 0.1718 0.1981 0.1891 0.3217 0.3056 0.2963 0.2963 0.2774 0.2669 0.2534 0.2491 0.2394 0.2420 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93144902 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403341.47261019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39420314 PAW double counting = 61106.92758060 -59485.10840834 entropy T*S EENTRO = -0.00104490 eigenvalues EBANDS = -2538.71731437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29504023 eV energy without entropy = -414.29399533 energy(sigma->0) = -414.29469193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6448 total energy-change (2. order) :-0.2932860E-03 (-0.7302437E-06) number of electron 674.0000010 magnetization 0.0045909 augmentation part 200.1481199 magnetization 0.0068029 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.048530 electrons x Angstroem Tr[quadrupol] -14369.599796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -4.752808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13730E-02 rms(broyden)= 0.13726E-02 rms(prec ) = 0.17766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 17.5743 11.3865 4.1342 2.7281 1.9012 1.9012 2.2152 1.5351 1.5351 1.4777 1.1599 1.1599 0.8546 0.8546 0.7595 0.7595 0.5843 0.5843 0.6052 0.5333 0.4812 0.0943 0.3913 0.3796 0.3595 0.1717 0.1674 0.1666 0.1882 0.1980 0.2195 0.3219 0.3102 0.2943 0.2943 0.2867 0.2678 0.2660 0.2526 0.2412 0.2438 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89943760 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403342.07991790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39562088 PAW double counting = 61106.90407290 -59485.08414290 entropy T*S EENTRO = -0.00105447 eigenvalues EBANDS = -2538.08045443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29533351 eV energy without entropy = -414.29427904 energy(sigma->0) = -414.29498202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5764 total energy-change (2. order) :-0.2303977E-03 (-0.2816312E-06) number of electron 674.0000010 magnetization 0.0012693 augmentation part 200.1477308 magnetization 0.0020295 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.050026 electrons x Angstroem Tr[quadrupol] -14369.626071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -4.750104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12142E-02 rms(broyden)= 0.12138E-02 rms(prec ) = 0.16584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 17.6800 11.5273 4.3216 2.5781 2.5169 1.9113 1.9113 1.6147 1.6147 1.2754 1.2754 1.1681 1.1681 0.9199 0.7492 0.7492 0.6748 0.6748 0.5905 0.5905 0.5366 0.4768 0.0942 0.3992 0.3755 0.3588 0.1675 0.1667 0.1717 0.1976 0.1889 0.2073 0.3235 0.3086 0.2926 0.2926 0.2820 0.2675 0.2646 0.2519 0.2481 0.2412 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.90213777 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403342.61872600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39675641 PAW double counting = 61106.79377823 -59484.97256490 entropy T*S EENTRO = -0.00106273 eigenvalues EBANDS = -2537.54698749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29556391 eV energy without entropy = -414.29450118 energy(sigma->0) = -414.29520967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6487 total energy-change (2. order) :-0.4042003E-03 (-0.4572155E-06) number of electron 674.0000010 magnetization -0.0038874 augmentation part 200.1476134 magnetization -0.0036066 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.052117 electrons x Angstroem Tr[quadrupol] -14369.670166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -4.637569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72022E-03 rms(broyden)= 0.71945E-03 rms(prec ) = 0.95589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 17.6804 11.6240 4.4798 2.5829 2.5829 1.9196 1.9196 1.7662 1.6587 1.4435 1.4435 1.1441 1.1441 0.8923 0.7624 0.7624 0.5908 0.5908 0.6664 0.6664 0.5360 0.5077 0.0944 0.4576 0.3938 0.3615 0.3615 0.1717 0.1669 0.1674 0.1884 0.1980 0.2082 0.3229 0.3090 0.2865 0.2865 0.2876 0.2679 0.2648 0.2523 0.2412 0.2481 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.01466600 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403343.36683014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39789244 PAW double counting = 61106.56261576 -59484.74090183 entropy T*S EENTRO = -0.00106144 eigenvalues EBANDS = -2536.91345370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29596811 eV energy without entropy = -414.29490667 energy(sigma->0) = -414.29561430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4836 total energy-change (2. order) :-0.2039337E-03 (-0.2318768E-06) number of electron 674.0000010 magnetization -0.0029117 augmentation part 200.1476599 magnetization -0.0018565 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.053243 electrons x Angstroem Tr[quadrupol] -14369.694213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -4.578940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53959E-03 rms(broyden)= 0.53857E-03 rms(prec ) = 0.59968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 14.0475 9.5717 4.4419 2.5558 2.5558 1.9676 1.9676 1.5806 1.5806 1.4399 1.2044 0.7729 0.7729 0.6334 0.6334 0.7244 0.7244 0.6284 0.6284 0.6054 0.0896 0.3971 0.3845 0.1673 0.1673 0.1714 0.1883 0.3584 0.3420 0.2096 0.3213 0.2999 0.2999 0.3048 0.2682 0.2801 0.2574 0.2413 0.2436 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07329148 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403343.75021015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39829906 PAW double counting = 61106.49134184 -59484.67027176 entropy T*S EENTRO = -0.00105736 eigenvalues EBANDS = -2536.58866995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29617205 eV energy without entropy = -414.29511468 energy(sigma->0) = -414.29581959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5786 total energy-change (2. order) :-0.1260338E-03 (-0.3063617E-06) number of electron 674.0000010 magnetization -0.0022078 augmentation part 200.1478029 magnetization -0.0011702 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.051244 electrons x Angstroem Tr[quadrupol] -14369.837634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -1.807877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22301E-02 rms(broyden)= 0.22298E-02 rms(prec ) = 0.32759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 14.0635 9.7950 4.4615 2.5425 2.5425 2.0675 2.0675 1.5646 1.5646 1.5769 1.1845 0.8406 0.7832 0.7832 0.7529 0.6323 0.6323 0.6251 0.5690 0.5690 0.0320 0.5289 0.3953 0.3723 0.3613 0.1672 0.1672 0.1714 0.1876 0.3337 0.3216 0.2985 0.2985 0.3045 0.2099 0.2674 0.2569 0.2407 0.2437 0.2477 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84436109 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403343.97895779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39857989 PAW double counting = 61106.58950587 -59484.76958579 entropy T*S EENTRO = -0.00104697 eigenvalues EBANDS = -2539.13025918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29629808 eV energy without entropy = -414.29525111 energy(sigma->0) = -414.29594909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3240 total energy-change (2. order) :-0.3773748E-04 (-0.5328649E-07) number of electron 674.0000010 magnetization -0.0015867 augmentation part 200.1477909 magnetization -0.0008507 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.050727 electrons x Angstroem Tr[quadrupol] -14369.901407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -0.578829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20086E-02 rms(broyden)= 0.20083E-02 rms(prec ) = 0.29682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 14.3271 10.0558 4.4627 2.5426 2.5426 2.1222 2.1222 1.5711 1.5711 1.5498 1.1756 0.9061 0.7907 0.7907 0.7687 0.6330 0.6330 0.5787 0.5787 0.6348 0.5844 0.0339 0.3885 0.3885 0.3691 0.3601 0.1673 0.1673 0.1714 0.1876 0.2080 0.3212 0.3054 0.3054 0.2861 0.2785 0.2662 0.2510 0.2394 0.2435 0.2455 0.3071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07341086 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403344.02823255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39858499 PAW double counting = 61106.63870521 -59484.81911013 entropy T*S EENTRO = -0.00104949 eigenvalues EBANDS = -2540.30974951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29633582 eV energy without entropy = -414.29528633 energy(sigma->0) = -414.29598599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2351 total energy-change (2. order) :-0.1264602E-04 (-0.5380234E-08) number of electron 674.0000010 magnetization -0.0026241 augmentation part 200.1477598 magnetization -0.0020174 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.050804 electrons x Angstroem Tr[quadrupol] -14369.933273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 0.026607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13568E-02 rms(broyden)= 0.13564E-02 rms(prec ) = 0.20022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 14.1671 9.8593 4.4891 2.8496 2.8496 2.2005 2.2005 1.5823 1.5823 1.5418 1.0731 1.0731 0.8173 0.8173 0.6329 0.6329 0.7366 0.7366 0.6399 0.6015 0.5519 0.5519 0.0393 0.4017 0.3765 0.3650 0.3586 0.1672 0.1672 0.1713 0.1878 0.1958 0.2088 0.3203 0.3027 0.3027 0.3080 0.2797 0.2681 0.2581 0.2489 0.2421 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67884623 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403344.05166515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39866090 PAW double counting = 61106.65628990 -59484.83671499 entropy T*S EENTRO = -0.00105289 eigenvalues EBANDS = -2540.89181726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29634846 eV energy without entropy = -414.29529557 energy(sigma->0) = -414.29599750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5143 total energy-change (2. order) :-0.4109004E-04 (-0.1845404E-06) number of electron 674.0000010 magnetization -0.0011165 augmentation part 200.1477339 magnetization -0.0003603 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.052266 electrons x Angstroem Tr[quadrupol] -14369.950081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 0.183316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68952E-03 rms(broyden)= 0.68850E-03 rms(prec ) = 0.97656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 14.1930 9.8988 4.8168 3.4026 2.6868 2.2174 2.2174 1.5849 1.5849 1.5446 1.1619 1.1619 0.8909 0.8909 0.6269 0.6269 0.7143 0.7143 0.0311 0.6129 0.6129 0.5796 0.5796 0.4204 0.3880 0.1773 0.1667 0.1674 0.1720 0.3733 0.3621 0.1877 0.2094 0.3430 0.3187 0.3036 0.3036 0.3053 0.2419 0.2437 0.2488 0.2581 0.2681 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83555062 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403344.20546690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39876190 PAW double counting = 61106.63645914 -59484.81705497 entropy T*S EENTRO = -0.00105918 eigenvalues EBANDS = -2540.89468497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29638955 eV energy without entropy = -414.29533037 energy(sigma->0) = -414.29603649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4162 total energy-change (2. order) :-0.5780152E-04 (-0.8955928E-07) number of electron 674.0000010 magnetization -0.0018918 augmentation part 200.1477146 magnetization -0.0015490 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.053461 electrons x Angstroem Tr[quadrupol] -14369.960965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 0.187507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13085E-02 rms(broyden)= 0.13081E-02 rms(prec ) = 0.19416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 12.3889 8.4033 4.9877 2.8582 2.1037 1.7275 1.5343 1.5343 1.2947 0.9699 0.9699 0.9995 0.8955 0.8955 0.6018 0.6018 0.7298 0.6510 0.6510 0.0244 0.5339 0.4926 0.4025 0.3807 0.3635 0.1667 0.1713 0.1845 0.1882 0.2146 0.3238 0.3081 0.3004 0.3004 0.2831 0.2725 0.2383 0.2493 0.2493 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83973784 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403344.39869037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39900741 PAW double counting = 61106.64734206 -59484.82821038 entropy T*S EENTRO = -0.00106150 eigenvalues EBANDS = -2540.70567722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29644736 eV energy without entropy = -414.29538586 energy(sigma->0) = -414.29609352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3056 total energy-change (2. order) :-0.2621893E-04 (-0.3168161E-07) number of electron 674.0000010 magnetization -0.0002252 augmentation part 200.1477006 magnetization 0.0003067 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.054565 electrons x Angstroem Tr[quadrupol] -14369.866547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -1.762233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15388E-02 rms(broyden)= 0.15384E-02 rms(prec ) = 0.22818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 12.3781 8.2961 5.0150 2.8559 2.0593 1.8504 1.4359 1.4359 1.3961 0.9182 0.9182 1.0180 0.9284 0.9284 0.7082 0.7082 0.7456 0.6681 0.6681 0.0227 0.5320 0.5320 0.4662 0.3906 0.3757 0.3597 0.1667 0.1713 0.1847 0.1883 0.2142 0.3239 0.3074 0.2361 0.2496 0.2496 0.2606 0.2911 0.2717 0.2764 0.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88999488 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403344.47822259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39912524 PAW double counting = 61106.62653793 -59484.80732667 entropy T*S EENTRO = -0.00106205 eigenvalues EBANDS = -2538.67662510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29647357 eV energy without entropy = -414.29541152 energy(sigma->0) = -414.29611956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) :-0.9822943E-05 (-0.7875601E-08) number of electron 674.0000010 magnetization -0.0002252 augmentation part 200.1477006 magnetization 0.0003067 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.055065 electrons x Angstroem Tr[quadrupol] -14369.819227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -2.764152 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88807444 Ewald energy TEWEN = 353439.80047149 -Hartree energ DENC = -403344.51768073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39921442 PAW double counting = 61106.63851809 -59484.81928088 entropy T*S EENTRO = -0.00106184 eigenvalues EBANDS = -2537.63537170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29648340 eV energy without entropy = -414.29542156 energy(sigma->0) = -414.29612945 -------------------------------------------------------------------------------------------------------- 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 -73.8955 2 -73.8837 3 -73.8905 4 -73.8999 5 -73.8943 6 -73.8975 7 -73.8944 8 -73.8963 9 -73.9041 10 -73.8851 11 -73.8947 12 -73.8827 13 -73.8999 14 -73.8941 15 -73.8999 16 -73.8897 17 -74.4084 18 -74.4218 19 -74.4015 20 -74.4092 21 -74.4053 22 -74.4169 23 -74.4008 24 -74.4258 25 -74.4106 26 -74.4077 27 -74.4129 28 -74.4062 29 -74.4217 30 -74.4153 31 -74.4152 32 -74.4181 33 -74.4244 34 -74.4055 35 -74.4363 36 -74.4118 37 -74.4065 38 -74.3986 39 -74.4103 40 -74.4112 41 -74.4103 42 -74.4084 43 -74.4167 44 -74.4084 45 -74.3961 46 -74.4121 47 -74.4389 48 -74.4011 49 -73.9014 50 -73.8834 51 -73.9297 52 -73.9003 53 -73.9652 54 -73.8665 55 -73.9096 56 -73.9001 57 -73.8971 58 -73.8946 59 -73.8943 60 -73.9102 61 -73.9046 62 -73.9658 63 -73.8748 64 -73.8950 65 -38.5831 66 -38.3313 67 -39.2163 68 -39.8835 69 -75.1536 70 -76.1512 71 -77.0347 72 -76.0825 73 -94.9965 E-fermi : -0.2445 XC(G=0): -5.1566 alpha+bet : -5.3879 Fermi energy: -0.2445492749 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9818 1.00000 2 -20.6758 1.00000 3 -20.4451 1.00000 4 -18.3028 1.00000 5 -11.6216 1.00000 6 -9.8421 1.00000 7 -8.6323 1.00000 8 -8.5396 1.00000 9 -8.4636 1.00000 10 -8.0040 1.00000 11 -8.0029 1.00000 12 -8.0010 1.00000 13 -7.9994 1.00000 14 -7.9977 1.00000 15 -7.9934 1.00000 16 -7.4149 1.00000 17 -7.3248 1.00000 18 -7.2449 1.00000 19 -7.0726 1.00000 20 -7.0701 1.00000 21 -7.0678 1.00000 22 -6.9319 1.00000 23 -6.9290 1.00000 24 -6.9282 1.00000 25 -6.9216 1.00000 26 -6.9123 1.00000 27 -6.9099 1.00000 28 -6.9079 1.00000 29 -6.9069 1.00000 30 -6.9015 1.00000 31 -6.5413 1.00000 32 -6.4680 1.00000 33 -6.4669 1.00000 34 -6.4648 1.00000 35 -6.1852 1.00000 36 -6.1709 1.00000 37 -6.1675 1.00000 38 -6.1660 1.00000 39 -6.1635 1.00000 40 -6.1618 1.00000 41 -6.1591 1.00000 42 -6.1563 1.00000 43 -6.1558 1.00000 44 -6.1542 1.00000 45 -6.1531 1.00000 46 -6.1495 1.00000 47 -6.1487 1.00000 48 -6.1438 1.00000 49 -6.1425 1.00000 50 -6.0685 1.00000 51 -6.0618 1.00000 52 -6.0592 1.00000 53 -6.0034 1.00000 54 -5.9991 1.00000 55 -5.9975 1.00000 56 -5.9947 1.00000 57 -5.9929 1.00000 58 -5.9887 1.00000 59 -5.8399 1.00000 60 -5.8265 1.00000 61 -5.8070 1.00000 62 -5.8025 1.00000 63 -5.8012 1.00000 64 -5.7934 1.00000 65 -5.6827 1.00000 66 -5.6806 1.00000 67 -5.6752 1.00000 68 -5.6741 1.00000 69 -5.6707 1.00000 70 -5.6693 1.00000 71 -5.6119 1.00000 72 -5.3530 1.00000 73 -5.3317 1.00000 74 -5.3290 1.00000 75 -5.3260 1.00000 76 -5.3241 1.00000 77 -5.3189 1.00000 78 -5.2791 1.00000 79 -5.2369 1.00000 80 -5.2299 1.00000 81 -5.1803 1.00000 82 -5.1792 1.00000 83 -5.1745 1.00000 84 -5.1658 1.00000 85 -5.1626 1.00000 86 -5.1601 1.00000 87 -5.1356 1.00000 88 -5.1280 1.00000 89 -5.1252 1.00000 90 -5.1214 1.00000 91 -5.1208 1.00000 92 -5.1206 1.00000 93 -5.0328 1.00000 94 -4.7327 1.00000 95 -4.7256 1.00000 96 -4.7202 1.00000 97 -4.7116 1.00000 98 -4.7089 1.00000 99 -4.7049 1.00000 100 -4.6664 1.00000 101 -4.6649 1.00000 102 -4.6604 1.00000 103 -4.6575 1.00000 104 -4.6552 1.00000 105 -4.6532 1.00000 106 -4.6517 1.00000 107 -4.6489 1.00000 108 -4.6487 1.00000 109 -4.6467 1.00000 110 -4.6415 1.00000 111 -4.6111 1.00000 112 -4.5305 1.00000 113 -4.5233 1.00000 114 -4.5205 1.00000 115 -4.5195 1.00000 116 -4.5173 1.00000 117 -4.5149 1.00000 118 -4.2725 1.00000 119 -4.2513 1.00000 120 -4.2365 1.00000 121 -4.2333 1.00000 122 -4.2314 1.00000 123 -4.2220 1.00000 124 -4.2167 1.00000 125 -4.2147 1.00000 126 -4.2080 1.00000 127 -4.1488 1.00000 128 -4.1471 1.00000 129 -4.1384 1.00000 130 -4.1045 1.00000 131 -4.0877 1.00000 132 -4.0836 1.00000 133 -4.0719 1.00000 134 -4.0693 1.00000 135 -4.0640 1.00000 136 -4.0621 1.00000 137 -3.9620 1.00000 138 -3.9329 1.00000 139 -3.9291 1.00000 140 -3.9281 1.00000 141 -3.9228 1.00000 142 -3.9162 1.00000 143 -3.9105 1.00000 144 -3.9072 1.00000 145 -3.9070 1.00000 146 -3.8212 1.00000 147 -3.7946 1.00000 148 -3.7935 1.00000 149 -3.7057 1.00000 150 -3.6989 1.00000 151 -3.6949 1.00000 152 -3.6881 1.00000 153 -3.6864 1.00000 154 -3.6839 1.00000 155 -3.6132 1.00000 156 -3.6031 1.00000 157 -3.5988 1.00000 158 -3.5912 1.00000 159 -3.4904 1.00000 160 -3.4453 1.00000 161 -3.4427 1.00000 162 -3.4405 1.00000 163 -3.4375 1.00000 164 -3.4314 1.00000 165 -3.4279 1.00000 166 -3.3398 1.00000 167 -3.3367 1.00000 168 -3.3345 1.00000 169 -3.3286 1.00000 170 -3.3271 1.00000 171 -3.3183 1.00000 172 -3.3067 1.00000 173 -3.3013 1.00000 174 -3.2693 1.00000 175 -3.2612 1.00000 176 -3.2586 1.00000 177 -3.2506 1.00000 178 -3.2475 1.00000 179 -3.2436 1.00000 180 -3.2427 1.00000 181 -3.2425 1.00000 182 -3.2392 1.00000 183 -3.2331 1.00000 184 -3.2326 1.00000 185 -3.2309 1.00000 186 -3.2289 1.00000 187 -3.2260 1.00000 188 -3.2198 1.00000 189 -3.2191 1.00000 190 -3.2128 1.00000 191 -3.2107 1.00000 192 -3.2084 1.00000 193 -3.1717 1.00000 194 -3.1214 1.00000 195 -3.1073 1.00000 196 -3.1017 1.00000 197 -3.0970 1.00000 198 -3.0939 1.00000 199 -3.0766 1.00000 200 -3.0626 1.00000 201 -3.0431 1.00000 202 -3.0322 1.00000 203 -3.0286 1.00000 204 -3.0246 1.00000 205 -3.0036 1.00000 206 -2.9779 1.00000 207 -2.9607 1.00000 208 -2.9468 1.00000 209 -2.9360 1.00000 210 -2.9288 1.00000 211 -2.9175 1.00000 212 -2.9083 1.00000 213 -2.9025 1.00000 214 -2.8813 1.00000 215 -2.7231 1.00000 216 -2.5643 1.00000 217 -2.5411 1.00000 218 -2.5393 1.00000 219 -2.5303 1.00000 220 -2.5280 1.00000 221 -2.5247 1.00000 222 -2.5209 1.00000 223 -2.4784 1.00000 224 -2.4748 1.00000 225 -2.4690 1.00000 226 -2.4673 1.00000 227 -2.4662 1.00000 228 -2.4572 1.00000 229 -2.4152 1.00000 230 -2.4083 1.00000 231 -2.4022 1.00000 232 -2.3524 1.00000 233 -2.3448 1.00000 234 -2.3128 1.00000 235 -2.2712 1.00000 236 -2.2660 1.00000 237 -2.2622 1.00000 238 -2.2588 1.00000 239 -2.2562 1.00000 240 -2.2502 1.00000 241 -2.2323 1.00000 242 -2.1753 1.00000 243 -2.1724 1.00000 244 -2.1632 1.00000 245 -2.1524 1.00000 246 -2.0812 1.00000 247 -2.0437 1.00000 248 -1.8962 1.00000 249 -1.8843 1.00000 250 -1.8745 1.00000 251 -1.8722 1.00000 252 -1.8711 1.00000 253 -1.8654 1.00000 254 -1.8322 1.00000 255 -1.8125 1.00000 256 -1.8034 1.00000 257 -1.7955 1.00000 258 -1.7908 1.00000 259 -1.7875 1.00000 260 -1.7842 1.00000 261 -1.7815 1.00000 262 -1.7615 1.00000 263 -1.7568 1.00000 264 -1.7538 1.00000 265 -1.7508 1.00000 266 -1.7496 1.00000 267 -1.7432 1.00000 268 -1.5913 1.00000 269 -1.5849 1.00000 270 -1.5780 1.00000 271 -1.5763 1.00000 272 -1.5706 1.00000 273 -1.5683 1.00000 274 -1.5623 1.00000 275 -1.5118 1.00000 276 -1.5094 1.00000 277 -1.5056 1.00000 278 -1.4848 1.00000 279 -1.4817 1.00000 280 -1.4678 1.00000 281 -1.4563 1.00000 282 -1.4551 1.00000 283 -1.4511 1.00000 284 -1.4413 1.00000 285 -1.4328 1.00000 286 -1.4215 1.00000 287 -1.3724 1.00000 288 -1.3137 1.00000 289 -1.3081 1.00000 290 -1.3041 1.00000 291 -1.2985 1.00000 292 -1.2913 1.00000 293 -1.2878 1.00000 294 -1.2768 1.00000 295 -1.1896 1.00000 296 -1.1850 1.00000 297 -1.1819 1.00000 298 -1.0106 1.00000 299 -0.9999 1.00000 300 -0.9749 1.00000 301 -0.7853 1.00000 302 -0.7807 1.00000 303 -0.7774 1.00000 304 -0.7760 1.00000 305 -0.7732 1.00000 306 -0.7716 1.00000 307 -0.7128 1.00000 308 -0.7085 1.00000 309 -0.6240 1.00000 310 -0.5879 1.00000 311 -0.5810 1.00000 312 -0.5784 1.00000 313 -0.5739 1.00000 314 -0.5629 1.00000 315 -0.5221 1.00000 316 -0.4632 1.00000 317 -0.4536 1.00000 318 -0.4247 1.00000 319 -0.3777 1.00054 320 -0.3751 1.00070 321 -0.3733 1.00082 322 -0.2714 0.89001 323 -0.2574 0.70999 324 -0.2146 0.08052 325 -0.2130 0.06683 326 -0.2095 0.03955 327 -0.2068 0.02229 328 -0.2040 0.00712 329 -0.2020 -0.00194 330 -0.1984 -0.01529 331 -0.1978 -0.01711 332 -0.1967 -0.02007 333 -0.1885 -0.03359 334 -0.1861 -0.03493 335 -0.1797 -0.03473 336 -0.1427 -0.00709 337 -0.1421 -0.00679 338 -0.1384 -0.00528 339 0.0051 -0.00000 340 0.0120 -0.00000 341 0.0223 -0.00000 342 0.0282 -0.00000 343 0.0349 -0.00000 344 0.0355 -0.00000 345 0.0385 -0.00000 346 0.0429 -0.00000 347 0.0534 -0.00000 348 0.0578 -0.00000 349 0.0595 -0.00000 350 0.0613 -0.00000 351 0.0654 -0.00000 352 0.0676 -0.00000 353 0.1438 -0.00000 354 0.3393 -0.00000 355 0.3426 -0.00000 356 0.3446 -0.00000 357 0.3687 -0.00000 358 0.3695 -0.00000 359 0.3709 -0.00000 360 0.4309 -0.00000 361 0.6766 -0.00000 362 0.7085 -0.00000 363 0.7452 -0.00000 364 1.1619 0.00000 365 1.8227 0.00000 366 1.8245 0.00000 367 1.8260 0.00000 368 1.8264 0.00000 369 1.8281 0.00000 370 1.8294 0.00000 371 2.0390 0.00000 372 2.1123 0.00000 373 2.1302 0.00000 374 2.1385 0.00000 375 2.1479 0.00000 376 2.1516 0.00000 377 2.1658 0.00000 378 2.1902 0.00000 379 2.2691 0.00000 380 2.3491 0.00000 381 2.3510 0.00000 382 2.3653 0.00000 383 2.3657 0.00000 384 2.3745 0.00000 385 2.4196 0.00000 386 2.4890 0.00000 387 2.4974 0.00000 388 2.5051 0.00000 389 2.8304 0.00000 390 2.8364 0.00000 391 2.8471 0.00000 392 3.3205 0.00000 393 3.4431 0.00000 394 3.4695 0.00000 395 3.4866 0.00000 396 3.5059 0.00000 397 3.5405 0.00000 398 3.8482 0.00000 399 4.2919 0.00000 400 4.4186 0.00000 401 4.4632 0.00000 402 4.4637 0.00000 403 4.5443 0.00000 404 4.5921 0.00000 405 4.7982 0.00000 406 5.0988 0.00000 407 5.2188 0.00000 408 5.2998 0.00000 409 5.3177 0.00000 410 5.3458 0.00000 411 5.3728 0.00000 412 5.3823 0.00000 413 5.4196 0.00000 414 5.5984 0.00000 415 5.7588 0.00000 416 5.7786 0.00000 417 5.7909 0.00000 418 5.8370 0.00000 419 5.8933 0.00000 420 5.9067 0.00000 421 5.9449 0.00000 422 6.0385 0.00000 423 6.1824 0.00000 424 6.2756 0.00000 425 6.3589 0.00000 426 6.3651 0.00000 427 6.3786 0.00000 428 6.3922 0.00000 429 6.4444 0.00000 430 6.6113 0.00000 431 6.6241 0.00000 432 6.7111 0.00000 433 6.7760 0.00000 434 6.7937 0.00000 435 6.8096 0.00000 436 6.8275 0.00000 437 7.0052 0.00000 438 7.1142 0.00000 439 7.1431 0.00000 440 7.1470 0.00000 441 7.1633 0.00000 442 7.1821 0.00000 443 7.2559 0.00000 444 7.2942 0.00000 445 7.3064 0.00000 446 7.3451 0.00000 447 7.3860 0.00000 448 7.4622 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -22.9817 1.00000 2 -20.6758 1.00000 3 -20.4450 1.00000 4 -18.3027 1.00000 5 -11.6215 1.00000 6 -9.5986 1.00000 7 -8.9208 1.00000 8 -8.6175 1.00000 9 -8.5393 1.00000 10 -8.3062 1.00000 11 -8.3023 1.00000 12 -8.2364 1.00000 13 -7.6083 1.00000 14 -7.4189 1.00000 15 -7.4151 1.00000 16 -7.3164 1.00000 17 -7.2857 1.00000 18 -7.1073 1.00000 19 -7.0879 1.00000 20 -7.0804 1.00000 21 -7.0725 1.00000 22 -7.0555 1.00000 23 -6.9011 1.00000 24 -6.8983 1.00000 25 -6.8449 1.00000 26 -6.7435 1.00000 27 -6.7424 1.00000 28 -6.7064 1.00000 29 -6.6769 1.00000 30 -6.6747 1.00000 31 -6.5775 1.00000 32 -6.5725 1.00000 33 -6.5524 1.00000 34 -6.5280 1.00000 35 -6.4612 1.00000 36 -6.4587 1.00000 37 -6.4503 1.00000 38 -6.3537 1.00000 39 -6.3431 1.00000 40 -6.3407 1.00000 41 -6.3164 1.00000 42 -6.3125 1.00000 43 -6.2078 1.00000 44 -6.2014 1.00000 45 -6.1919 1.00000 46 -6.1548 1.00000 47 -6.1029 1.00000 48 -6.0986 1.00000 49 -6.0314 1.00000 50 -6.0282 1.00000 51 -6.0064 1.00000 52 -6.0020 1.00000 53 -5.9832 1.00000 54 -5.9804 1.00000 55 -5.9671 1.00000 56 -5.9558 1.00000 57 -5.9449 1.00000 58 -5.9411 1.00000 59 -5.9365 1.00000 60 -5.9292 1.00000 61 -5.9247 1.00000 62 -5.9189 1.00000 63 -5.8514 1.00000 64 -5.8435 1.00000 65 -5.7728 1.00000 66 -5.7691 1.00000 67 -5.7180 1.00000 68 -5.6939 1.00000 69 -5.6781 1.00000 70 -5.6244 1.00000 71 -5.5975 1.00000 72 -5.5878 1.00000 73 -5.5819 1.00000 74 -5.5702 1.00000 75 -5.5128 1.00000 76 -5.5108 1.00000 77 -5.3968 1.00000 78 -5.3908 1.00000 79 -5.2889 1.00000 80 -5.2790 1.00000 81 -5.2391 1.00000 82 -5.2129 1.00000 83 -5.2107 1.00000 84 -5.1667 1.00000 85 -5.1522 1.00000 86 -5.0991 1.00000 87 -5.0639 1.00000 88 -5.0494 1.00000 89 -5.0404 1.00000 90 -5.0244 1.00000 91 -4.9951 1.00000 92 -4.9917 1.00000 93 -4.9729 1.00000 94 -4.9490 1.00000 95 -4.9168 1.00000 96 -4.8725 1.00000 97 -4.8667 1.00000 98 -4.8133 1.00000 99 -4.8021 1.00000 100 -4.7674 1.00000 101 -4.7622 1.00000 102 -4.7391 1.00000 103 -4.7333 1.00000 104 -4.7252 1.00000 105 -4.6937 1.00000 106 -4.6884 1.00000 107 -4.6134 1.00000 108 -4.6123 1.00000 109 -4.5841 1.00000 110 -4.5656 1.00000 111 -4.5471 1.00000 112 -4.5392 1.00000 113 -4.4950 1.00000 114 -4.4923 1.00000 115 -4.4564 1.00000 116 -4.3625 1.00000 117 -4.3559 1.00000 118 -4.3423 1.00000 119 -4.3157 1.00000 120 -4.3071 1.00000 121 -4.2486 1.00000 122 -4.2416 1.00000 123 -4.1690 1.00000 124 -4.1578 1.00000 125 -4.1544 1.00000 126 -4.1454 1.00000 127 -4.1240 1.00000 128 -4.1120 1.00000 129 -4.0662 1.00000 130 -4.0563 1.00000 131 -4.0463 1.00000 132 -4.0424 1.00000 133 -4.0329 1.00000 134 -4.0027 1.00000 135 -3.9788 1.00000 136 -3.9733 1.00000 137 -3.9547 1.00000 138 -3.9440 1.00000 139 -3.9255 1.00000 140 -3.9193 1.00000 141 -3.8948 1.00000 142 -3.8792 1.00000 143 -3.8582 1.00000 144 -3.8049 1.00000 145 -3.7640 1.00000 146 -3.7534 1.00000 147 -3.7450 1.00000 148 -3.7372 1.00000 149 -3.7288 1.00000 150 -3.7241 1.00000 151 -3.7039 1.00000 152 -3.6789 1.00000 153 -3.6550 1.00000 154 -3.6450 1.00000 155 -3.6292 1.00000 156 -3.6186 1.00000 157 -3.6082 1.00000 158 -3.5855 1.00000 159 -3.5765 1.00000 160 -3.5592 1.00000 161 -3.5378 1.00000 162 -3.5308 1.00000 163 -3.5292 1.00000 164 -3.5189 1.00000 165 -3.5046 1.00000 166 -3.4877 1.00000 167 -3.4760 1.00000 168 -3.4693 1.00000 169 -3.4336 1.00000 170 -3.4166 1.00000 171 -3.4078 1.00000 172 -3.3960 1.00000 173 -3.3798 1.00000 174 -3.3693 1.00000 175 -3.3664 1.00000 176 -3.3502 1.00000 177 -3.3442 1.00000 178 -3.3326 1.00000 179 -3.3244 1.00000 180 -3.3060 1.00000 181 -3.2728 1.00000 182 -3.2510 1.00000 183 -3.2445 1.00000 184 -3.2270 1.00000 185 -3.2141 1.00000 186 -3.2115 1.00000 187 -3.1998 1.00000 188 -3.1878 1.00000 189 -3.1764 1.00000 190 -3.1737 1.00000 191 -3.1685 1.00000 192 -3.1640 1.00000 193 -3.1503 1.00000 194 -3.1396 1.00000 195 -3.1271 1.00000 196 -3.1156 1.00000 197 -3.0680 1.00000 198 -3.0475 1.00000 199 -2.9828 1.00000 200 -2.9660 1.00000 201 -2.9384 1.00000 202 -2.8957 1.00000 203 -2.8835 1.00000 204 -2.8749 1.00000 205 -2.8669 1.00000 206 -2.8512 1.00000 207 -2.8103 1.00000 208 -2.7669 1.00000 209 -2.7593 1.00000 210 -2.7506 1.00000 211 -2.7426 1.00000 212 -2.7221 1.00000 213 -2.6638 1.00000 214 -2.5944 1.00000 215 -2.5815 1.00000 216 -2.5762 1.00000 217 -2.5722 1.00000 218 -2.5365 1.00000 219 -2.5220 1.00000 220 -2.4398 1.00000 221 -2.4192 1.00000 222 -2.4154 1.00000 223 -2.4099 1.00000 224 -2.4082 1.00000 225 -2.4026 1.00000 226 -2.3972 1.00000 227 -2.3840 1.00000 228 -2.3743 1.00000 229 -2.3723 1.00000 230 -2.3610 1.00000 231 -2.3409 1.00000 232 -2.3244 1.00000 233 -2.3029 1.00000 234 -2.2980 1.00000 235 -2.2712 1.00000 236 -2.2168 1.00000 237 -2.2082 1.00000 238 -2.1961 1.00000 239 -2.1863 1.00000 240 -2.1745 1.00000 241 -2.1523 1.00000 242 -2.1212 1.00000 243 -2.1127 1.00000 244 -2.0527 1.00000 245 -2.0226 1.00000 246 -1.9970 1.00000 247 -1.9776 1.00000 248 -1.9633 1.00000 249 -1.9468 1.00000 250 -1.9326 1.00000 251 -1.9247 1.00000 252 -1.8455 1.00000 253 -1.8372 1.00000 254 -1.8150 1.00000 255 -1.7883 1.00000 256 -1.7457 1.00000 257 -1.7435 1.00000 258 -1.6643 1.00000 259 -1.6406 1.00000 260 -1.6380 1.00000 261 -1.6167 1.00000 262 -1.6094 1.00000 263 -1.5952 1.00000 264 -1.5900 1.00000 265 -1.5484 1.00000 266 -1.5378 1.00000 267 -1.4778 1.00000 268 -1.4600 1.00000 269 -1.4481 1.00000 270 -1.4286 1.00000 271 -1.4257 1.00000 272 -1.4177 1.00000 273 -1.4108 1.00000 274 -1.3759 1.00000 275 -1.3682 1.00000 276 -1.3475 1.00000 277 -1.3426 1.00000 278 -1.3384 1.00000 279 -1.3352 1.00000 280 -1.3255 1.00000 281 -1.3071 1.00000 282 -1.2949 1.00000 283 -1.2805 1.00000 284 -1.2571 1.00000 285 -1.2427 1.00000 286 -1.2171 1.00000 287 -1.2119 1.00000 288 -1.1871 1.00000 289 -1.1722 1.00000 290 -1.1414 1.00000 291 -1.1355 1.00000 292 -1.0916 1.00000 293 -1.0772 1.00000 294 -1.0758 1.00000 295 -1.0733 1.00000 296 -1.0604 1.00000 297 -1.0352 1.00000 298 -0.9123 1.00000 299 -0.9085 1.00000 300 -0.8702 1.00000 301 -0.8631 1.00000 302 -0.8533 1.00000 303 -0.8459 1.00000 304 -0.8166 1.00000 305 -0.8007 1.00000 306 -0.7887 1.00000 307 -0.7453 1.00000 308 -0.7352 1.00000 309 -0.7178 1.00000 310 -0.6814 1.00000 311 -0.6726 1.00000 312 -0.6700 1.00000 313 -0.6606 1.00000 314 -0.6201 1.00000 315 -0.6078 1.00000 316 -0.6034 1.00000 317 -0.5582 1.00000 318 -0.5566 1.00000 319 -0.5479 1.00000 320 -0.5419 1.00000 321 -0.4920 1.00000 322 -0.4827 1.00000 323 -0.4540 1.00000 324 -0.4516 1.00000 325 -0.4322 1.00000 326 -0.4288 1.00000 327 -0.4246 1.00000 328 -0.4096 1.00002 329 -0.4067 1.00002 330 -0.3769 1.00059 331 -0.3713 1.00099 332 -0.3623 1.00217 333 -0.3610 1.00239 334 -0.3572 1.00325 335 -0.3438 1.00840 336 -0.3336 1.01520 337 -0.2548 0.67018 338 -0.2358 0.35467 339 -0.2321 0.29704 340 -0.2282 0.23919 341 -0.1795 -0.03464 342 -0.1741 -0.03146 343 -0.1684 -0.02663 344 -0.1600 -0.01896 345 -0.1588 -0.01786 346 -0.1546 -0.01445 347 -0.1289 -0.00256 348 -0.1261 -0.00204 349 0.0010 -0.00000 350 0.0236 -0.00000 351 0.0333 -0.00000 352 0.0602 -0.00000 353 0.0629 -0.00000 354 0.0906 -0.00000 355 0.0950 -0.00000 356 0.1052 -0.00000 357 0.2989 -0.00000 358 0.4114 -0.00000 359 0.4329 -0.00000 360 0.4350 -0.00000 361 0.5316 -0.00000 362 0.5579 -0.00000 363 0.6144 -0.00000 364 0.6173 -0.00000 365 0.6640 -0.00000 366 1.0995 0.00000 367 1.2678 0.00000 368 1.3741 0.00000 369 1.3824 0.00000 370 1.4756 0.00000 371 1.5571 0.00000 372 1.6533 0.00000 373 1.6834 0.00000 374 1.7424 0.00000 375 1.7450 0.00000 376 1.8665 0.00000 377 1.8863 0.00000 378 2.0665 0.00000 379 2.0798 0.00000 380 2.2485 0.00000 381 2.2615 0.00000 382 2.6818 0.00000 383 2.7216 0.00000 384 2.7553 0.00000 385 2.7876 0.00000 386 2.9446 0.00000 387 3.0246 0.00000 388 3.2788 0.00000 389 3.2870 0.00000 390 3.3017 0.00000 391 3.3332 0.00000 392 3.6222 0.00000 393 3.7395 0.00000 394 3.8625 0.00000 395 3.9463 0.00000 396 3.9879 0.00000 397 4.0577 0.00000 398 4.0683 0.00000 399 4.1736 0.00000 400 4.2180 0.00000 401 4.3214 0.00000 402 4.7612 0.00000 403 4.9956 0.00000 404 5.0201 0.00000 405 5.0308 0.00000 406 5.2195 0.00000 407 5.2370 0.00000 408 5.3318 0.00000 409 5.3775 0.00000 410 5.4073 0.00000 411 5.4617 0.00000 412 5.4824 0.00000 413 5.5402 0.00000 414 5.7102 0.00000 415 5.7230 0.00000 416 5.7606 0.00000 417 5.8662 0.00000 418 5.8826 0.00000 419 5.9129 0.00000 420 5.9331 0.00000 421 5.9523 0.00000 422 5.9574 0.00000 423 5.9663 0.00000 424 5.9899 0.00000 425 6.0440 0.00000 426 6.0566 0.00000 427 6.1188 0.00000 428 6.2348 0.00000 429 6.3624 0.00000 430 6.4103 0.00000 431 6.4329 0.00000 432 6.5130 0.00000 433 6.6319 0.00000 434 6.6782 0.00000 435 6.7048 0.00000 436 6.7194 0.00000 437 6.7487 0.00000 438 6.7653 0.00000 439 6.8084 0.00000 440 6.8362 0.00000 441 6.8887 0.00000 442 6.9212 0.00000 443 6.9337 0.00000 444 6.9600 0.00000 445 6.9969 0.00000 446 7.1000 0.00000 447 7.1218 0.00000 448 7.3275 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.9817 1.00000 2 -20.6758 1.00000 3 -20.4450 1.00000 4 -18.3027 1.00000 5 -11.6215 1.00000 6 -9.5985 1.00000 7 -8.9204 1.00000 8 -8.6171 1.00000 9 -8.5404 1.00000 10 -8.3057 1.00000 11 -8.3026 1.00000 12 -8.2364 1.00000 13 -7.6073 1.00000 14 -7.4179 1.00000 15 -7.4160 1.00000 16 -7.3211 1.00000 17 -7.2841 1.00000 18 -7.1068 1.00000 19 -7.0875 1.00000 20 -7.0791 1.00000 21 -7.0746 1.00000 22 -7.0514 1.00000 23 -6.9012 1.00000 24 -6.8990 1.00000 25 -6.8449 1.00000 26 -6.7435 1.00000 27 -6.7421 1.00000 28 -6.7061 1.00000 29 -6.6770 1.00000 30 -6.6755 1.00000 31 -6.5781 1.00000 32 -6.5735 1.00000 33 -6.5511 1.00000 34 -6.5271 1.00000 35 -6.4607 1.00000 36 -6.4589 1.00000 37 -6.4491 1.00000 38 -6.3549 1.00000 39 -6.3424 1.00000 40 -6.3401 1.00000 41 -6.3155 1.00000 42 -6.3128 1.00000 43 -6.2074 1.00000 44 -6.2015 1.00000 45 -6.1889 1.00000 46 -6.1513 1.00000 47 -6.1056 1.00000 48 -6.0999 1.00000 49 -6.0334 1.00000 50 -6.0300 1.00000 51 -6.0083 1.00000 52 -6.0042 1.00000 53 -5.9861 1.00000 54 -5.9800 1.00000 55 -5.9654 1.00000 56 -5.9553 1.00000 57 -5.9453 1.00000 58 -5.9406 1.00000 59 -5.9362 1.00000 60 -5.9312 1.00000 61 -5.9238 1.00000 62 -5.9191 1.00000 63 -5.8530 1.00000 64 -5.8440 1.00000 65 -5.7730 1.00000 66 -5.7697 1.00000 67 -5.7143 1.00000 68 -5.6917 1.00000 69 -5.6826 1.00000 70 -5.6208 1.00000 71 -5.6003 1.00000 72 -5.5884 1.00000 73 -5.5823 1.00000 74 -5.5726 1.00000 75 -5.5137 1.00000 76 -5.5103 1.00000 77 -5.4044 1.00000 78 -5.3907 1.00000 79 -5.3054 1.00000 80 -5.2751 1.00000 81 -5.2283 1.00000 82 -5.2122 1.00000 83 -5.2035 1.00000 84 -5.1651 1.00000 85 -5.1595 1.00000 86 -5.1004 1.00000 87 -5.0637 1.00000 88 -5.0533 1.00000 89 -5.0372 1.00000 90 -5.0182 1.00000 91 -4.9926 1.00000 92 -4.9889 1.00000 93 -4.9698 1.00000 94 -4.9578 1.00000 95 -4.9117 1.00000 96 -4.8712 1.00000 97 -4.8647 1.00000 98 -4.8119 1.00000 99 -4.8033 1.00000 100 -4.7649 1.00000 101 -4.7629 1.00000 102 -4.7401 1.00000 103 -4.7291 1.00000 104 -4.7250 1.00000 105 -4.6900 1.00000 106 -4.6884 1.00000 107 -4.6147 1.00000 108 -4.6097 1.00000 109 -4.5784 1.00000 110 -4.5735 1.00000 111 -4.5472 1.00000 112 -4.5350 1.00000 113 -4.4951 1.00000 114 -4.4917 1.00000 115 -4.4579 1.00000 116 -4.3590 1.00000 117 -4.3537 1.00000 118 -4.3502 1.00000 119 -4.3151 1.00000 120 -4.3101 1.00000 121 -4.2514 1.00000 122 -4.2373 1.00000 123 -4.1700 1.00000 124 -4.1579 1.00000 125 -4.1548 1.00000 126 -4.1483 1.00000 127 -4.1255 1.00000 128 -4.1181 1.00000 129 -4.0639 1.00000 130 -4.0621 1.00000 131 -4.0434 1.00000 132 -4.0421 1.00000 133 -4.0314 1.00000 134 -4.0035 1.00000 135 -3.9818 1.00000 136 -3.9725 1.00000 137 -3.9545 1.00000 138 -3.9440 1.00000 139 -3.9235 1.00000 140 -3.9182 1.00000 141 -3.8891 1.00000 142 -3.8771 1.00000 143 -3.8545 1.00000 144 -3.8081 1.00000 145 -3.7631 1.00000 146 -3.7502 1.00000 147 -3.7436 1.00000 148 -3.7416 1.00000 149 -3.7277 1.00000 150 -3.7252 1.00000 151 -3.7055 1.00000 152 -3.6870 1.00000 153 -3.6550 1.00000 154 -3.6454 1.00000 155 -3.6205 1.00000 156 -3.6166 1.00000 157 -3.6064 1.00000 158 -3.5944 1.00000 159 -3.5811 1.00000 160 -3.5496 1.00000 161 -3.5350 1.00000 162 -3.5316 1.00000 163 -3.5252 1.00000 164 -3.5190 1.00000 165 -3.4964 1.00000 166 -3.4835 1.00000 167 -3.4764 1.00000 168 -3.4705 1.00000 169 -3.4368 1.00000 170 -3.4120 1.00000 171 -3.4110 1.00000 172 -3.3875 1.00000 173 -3.3783 1.00000 174 -3.3677 1.00000 175 -3.3611 1.00000 176 -3.3498 1.00000 177 -3.3423 1.00000 178 -3.3299 1.00000 179 -3.3250 1.00000 180 -3.3054 1.00000 181 -3.2757 1.00000 182 -3.2510 1.00000 183 -3.2433 1.00000 184 -3.2277 1.00000 185 -3.2175 1.00000 186 -3.2123 1.00000 187 -3.1984 1.00000 188 -3.1875 1.00000 189 -3.1807 1.00000 190 -3.1743 1.00000 191 -3.1698 1.00000 192 -3.1660 1.00000 193 -3.1500 1.00000 194 -3.1423 1.00000 195 -3.1280 1.00000 196 -3.1234 1.00000 197 -3.0780 1.00000 198 -3.0682 1.00000 199 -2.9756 1.00000 200 -2.9611 1.00000 201 -2.9485 1.00000 202 -2.9025 1.00000 203 -2.8809 1.00000 204 -2.8760 1.00000 205 -2.8605 1.00000 206 -2.8535 1.00000 207 -2.8114 1.00000 208 -2.7731 1.00000 209 -2.7545 1.00000 210 -2.7501 1.00000 211 -2.7424 1.00000 212 -2.7070 1.00000 213 -2.6438 1.00000 214 -2.5962 1.00000 215 -2.5833 1.00000 216 -2.5783 1.00000 217 -2.5729 1.00000 218 -2.5603 1.00000 219 -2.5208 1.00000 220 -2.4264 1.00000 221 -2.4197 1.00000 222 -2.4156 1.00000 223 -2.4107 1.00000 224 -2.4067 1.00000 225 -2.4036 1.00000 226 -2.3972 1.00000 227 -2.3952 1.00000 228 -2.3759 1.00000 229 -2.3711 1.00000 230 -2.3516 1.00000 231 -2.3347 1.00000 232 -2.3151 1.00000 233 -2.3117 1.00000 234 -2.2970 1.00000 235 -2.2902 1.00000 236 -2.2168 1.00000 237 -2.2064 1.00000 238 -2.2019 1.00000 239 -2.1924 1.00000 240 -2.1825 1.00000 241 -2.1446 1.00000 242 -2.1216 1.00000 243 -2.0953 1.00000 244 -2.0368 1.00000 245 -2.0244 1.00000 246 -2.0019 1.00000 247 -1.9792 1.00000 248 -1.9666 1.00000 249 -1.9468 1.00000 250 -1.9316 1.00000 251 -1.9163 1.00000 252 -1.8478 1.00000 253 -1.8351 1.00000 254 -1.8227 1.00000 255 -1.8053 1.00000 256 -1.7459 1.00000 257 -1.7416 1.00000 258 -1.6545 1.00000 259 -1.6418 1.00000 260 -1.6380 1.00000 261 -1.6144 1.00000 262 -1.6052 1.00000 263 -1.6004 1.00000 264 -1.5905 1.00000 265 -1.5488 1.00000 266 -1.5314 1.00000 267 -1.5125 1.00000 268 -1.4618 1.00000 269 -1.4392 1.00000 270 -1.4275 1.00000 271 -1.4225 1.00000 272 -1.4111 1.00000 273 -1.4067 1.00000 274 -1.3746 1.00000 275 -1.3611 1.00000 276 -1.3472 1.00000 277 -1.3436 1.00000 278 -1.3416 1.00000 279 -1.3341 1.00000 280 -1.3205 1.00000 281 -1.3059 1.00000 282 -1.2957 1.00000 283 -1.2778 1.00000 284 -1.2668 1.00000 285 -1.2407 1.00000 286 -1.2211 1.00000 287 -1.2121 1.00000 288 -1.1918 1.00000 289 -1.1756 1.00000 290 -1.1418 1.00000 291 -1.1358 1.00000 292 -1.0922 1.00000 293 -1.0770 1.00000 294 -1.0762 1.00000 295 -1.0639 1.00000 296 -1.0601 1.00000 297 -1.0338 1.00000 298 -0.9135 1.00000 299 -0.9093 1.00000 300 -0.8744 1.00000 301 -0.8622 1.00000 302 -0.8546 1.00000 303 -0.8479 1.00000 304 -0.8029 1.00000 305 -0.7988 1.00000 306 -0.7891 1.00000 307 -0.7455 1.00000 308 -0.7351 1.00000 309 -0.7201 1.00000 310 -0.6840 1.00000 311 -0.6745 1.00000 312 -0.6702 1.00000 313 -0.6501 1.00000 314 -0.6204 1.00000 315 -0.6073 1.00000 316 -0.6040 1.00000 317 -0.5644 1.00000 318 -0.5529 1.00000 319 -0.5500 1.00000 320 -0.5371 1.00000 321 -0.4935 1.00000 322 -0.4855 1.00000 323 -0.4577 1.00000 324 -0.4504 1.00000 325 -0.4311 1.00000 326 -0.4275 1.00000 327 -0.4231 1.00000 328 -0.4106 1.00001 329 -0.4053 1.00003 330 -0.3784 1.00050 331 -0.3695 1.00116 332 -0.3656 1.00164 333 -0.3615 1.00231 334 -0.3582 1.00300 335 -0.3475 1.00657 336 -0.3302 1.01800 337 -0.2575 0.71126 338 -0.2388 0.40338 339 -0.2330 0.31077 340 -0.2270 0.22274 341 -0.1806 -0.03504 342 -0.1748 -0.03198 343 -0.1685 -0.02672 344 -0.1630 -0.02164 345 -0.1607 -0.01954 346 -0.1540 -0.01403 347 -0.1287 -0.00253 348 -0.1260 -0.00202 349 -0.0061 -0.00000 350 0.0249 -0.00000 351 0.0343 -0.00000 352 0.0629 -0.00000 353 0.0660 -0.00000 354 0.0918 -0.00000 355 0.0962 -0.00000 356 0.1058 -0.00000 357 0.3024 -0.00000 358 0.4125 -0.00000 359 0.4325 -0.00000 360 0.4360 -0.00000 361 0.5324 -0.00000 362 0.5577 -0.00000 363 0.6148 -0.00000 364 0.6243 -0.00000 365 0.6784 -0.00000 366 1.1266 0.00000 367 1.2461 0.00000 368 1.3765 0.00000 369 1.3823 0.00000 370 1.4670 0.00000 371 1.5361 0.00000 372 1.6363 0.00000 373 1.7003 0.00000 374 1.7418 0.00000 375 1.7448 0.00000 376 1.8388 0.00000 377 1.9238 0.00000 378 2.0664 0.00000 379 2.0768 0.00000 380 2.2483 0.00000 381 2.2596 0.00000 382 2.6746 0.00000 383 2.7340 0.00000 384 2.7573 0.00000 385 2.7811 0.00000 386 2.9486 0.00000 387 3.0210 0.00000 388 3.2646 0.00000 389 3.2895 0.00000 390 3.2913 0.00000 391 3.3479 0.00000 392 3.6169 0.00000 393 3.7591 0.00000 394 3.8296 0.00000 395 3.9287 0.00000 396 4.0154 0.00000 397 4.0469 0.00000 398 4.0809 0.00000 399 4.1938 0.00000 400 4.2316 0.00000 401 4.3226 0.00000 402 4.7305 0.00000 403 5.0027 0.00000 404 5.0265 0.00000 405 5.0455 0.00000 406 5.2288 0.00000 407 5.2401 0.00000 408 5.3579 0.00000 409 5.4178 0.00000 410 5.4312 0.00000 411 5.4377 0.00000 412 5.4736 0.00000 413 5.5297 0.00000 414 5.7087 0.00000 415 5.7164 0.00000 416 5.7415 0.00000 417 5.8225 0.00000 418 5.8784 0.00000 419 5.9042 0.00000 420 5.9332 0.00000 421 5.9491 0.00000 422 5.9576 0.00000 423 5.9643 0.00000 424 5.9934 0.00000 425 6.0117 0.00000 426 6.0562 0.00000 427 6.0791 0.00000 428 6.2923 0.00000 429 6.3306 0.00000 430 6.3938 0.00000 431 6.4276 0.00000 432 6.5576 0.00000 433 6.6250 0.00000 434 6.6756 0.00000 435 6.7097 0.00000 436 6.7284 0.00000 437 6.7482 0.00000 438 6.7808 0.00000 439 6.8021 0.00000 440 6.8295 0.00000 441 6.8996 0.00000 442 6.9151 0.00000 443 6.9523 0.00000 444 7.0149 0.00000 445 7.0675 0.00000 446 7.1377 0.00000 447 7.1689 0.00000 448 7.2200 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -22.9817 1.00000 2 -20.6757 1.00000 3 -20.4450 1.00000 4 -18.3027 1.00000 5 -11.6215 1.00000 6 -9.5988 1.00000 7 -8.9216 1.00000 8 -8.6169 1.00000 9 -8.5390 1.00000 10 -8.3048 1.00000 11 -8.3039 1.00000 12 -8.2360 1.00000 13 -7.6083 1.00000 14 -7.4177 1.00000 15 -7.4138 1.00000 16 -7.3171 1.00000 17 -7.2872 1.00000 18 -7.1066 1.00000 19 -7.0873 1.00000 20 -7.0834 1.00000 21 -7.0750 1.00000 22 -7.0568 1.00000 23 -6.9003 1.00000 24 -6.8975 1.00000 25 -6.8449 1.00000 26 -6.7437 1.00000 27 -6.7425 1.00000 28 -6.7042 1.00000 29 -6.6752 1.00000 30 -6.6736 1.00000 31 -6.5779 1.00000 32 -6.5746 1.00000 33 -6.5516 1.00000 34 -6.5286 1.00000 35 -6.4618 1.00000 36 -6.4596 1.00000 37 -6.4508 1.00000 38 -6.3523 1.00000 39 -6.3446 1.00000 40 -6.3409 1.00000 41 -6.3159 1.00000 42 -6.3130 1.00000 43 -6.2075 1.00000 44 -6.2043 1.00000 45 -6.1889 1.00000 46 -6.1499 1.00000 47 -6.1102 1.00000 48 -6.0943 1.00000 49 -6.0276 1.00000 50 -6.0262 1.00000 51 -6.0085 1.00000 52 -6.0000 1.00000 53 -5.9861 1.00000 54 -5.9815 1.00000 55 -5.9627 1.00000 56 -5.9561 1.00000 57 -5.9440 1.00000 58 -5.9381 1.00000 59 -5.9367 1.00000 60 -5.9271 1.00000 61 -5.9242 1.00000 62 -5.9205 1.00000 63 -5.8510 1.00000 64 -5.8465 1.00000 65 -5.7726 1.00000 66 -5.7698 1.00000 67 -5.7179 1.00000 68 -5.6919 1.00000 69 -5.6757 1.00000 70 -5.6244 1.00000 71 -5.5968 1.00000 72 -5.5907 1.00000 73 -5.5821 1.00000 74 -5.5737 1.00000 75 -5.5164 1.00000 76 -5.5125 1.00000 77 -5.4028 1.00000 78 -5.3891 1.00000 79 -5.3089 1.00000 80 -5.2772 1.00000 81 -5.2317 1.00000 82 -5.2146 1.00000 83 -5.1944 1.00000 84 -5.1612 1.00000 85 -5.1584 1.00000 86 -5.1048 1.00000 87 -5.0636 1.00000 88 -5.0496 1.00000 89 -5.0417 1.00000 90 -5.0173 1.00000 91 -4.9975 1.00000 92 -4.9864 1.00000 93 -4.9669 1.00000 94 -4.9516 1.00000 95 -4.9286 1.00000 96 -4.8727 1.00000 97 -4.8630 1.00000 98 -4.8120 1.00000 99 -4.7975 1.00000 100 -4.7672 1.00000 101 -4.7588 1.00000 102 -4.7384 1.00000 103 -4.7309 1.00000 104 -4.7213 1.00000 105 -4.6981 1.00000 106 -4.6923 1.00000 107 -4.6154 1.00000 108 -4.6073 1.00000 109 -4.5822 1.00000 110 -4.5749 1.00000 111 -4.5476 1.00000 112 -4.5307 1.00000 113 -4.4946 1.00000 114 -4.4918 1.00000 115 -4.4566 1.00000 116 -4.3615 1.00000 117 -4.3585 1.00000 118 -4.3523 1.00000 119 -4.3149 1.00000 120 -4.3082 1.00000 121 -4.2453 1.00000 122 -4.2371 1.00000 123 -4.1732 1.00000 124 -4.1607 1.00000 125 -4.1516 1.00000 126 -4.1395 1.00000 127 -4.1190 1.00000 128 -4.1120 1.00000 129 -4.0707 1.00000 130 -4.0487 1.00000 131 -4.0429 1.00000 132 -4.0315 1.00000 133 -4.0285 1.00000 134 -4.0044 1.00000 135 -3.9796 1.00000 136 -3.9741 1.00000 137 -3.9647 1.00000 138 -3.9519 1.00000 139 -3.9313 1.00000 140 -3.9285 1.00000 141 -3.8992 1.00000 142 -3.8695 1.00000 143 -3.8549 1.00000 144 -3.7918 1.00000 145 -3.7553 1.00000 146 -3.7488 1.00000 147 -3.7391 1.00000 148 -3.7347 1.00000 149 -3.7331 1.00000 150 -3.7247 1.00000 151 -3.7035 1.00000 152 -3.6654 1.00000 153 -3.6546 1.00000 154 -3.6425 1.00000 155 -3.6260 1.00000 156 -3.6216 1.00000 157 -3.6109 1.00000 158 -3.5842 1.00000 159 -3.5788 1.00000 160 -3.5528 1.00000 161 -3.5467 1.00000 162 -3.5374 1.00000 163 -3.5308 1.00000 164 -3.5281 1.00000 165 -3.5084 1.00000 166 -3.4927 1.00000 167 -3.4878 1.00000 168 -3.4716 1.00000 169 -3.4396 1.00000 170 -3.4179 1.00000 171 -3.4062 1.00000 172 -3.3963 1.00000 173 -3.3904 1.00000 174 -3.3812 1.00000 175 -3.3701 1.00000 176 -3.3613 1.00000 177 -3.3506 1.00000 178 -3.3367 1.00000 179 -3.3280 1.00000 180 -3.3197 1.00000 181 -3.2693 1.00000 182 -3.2561 1.00000 183 -3.2495 1.00000 184 -3.2276 1.00000 185 -3.2205 1.00000 186 -3.2113 1.00000 187 -3.1998 1.00000 188 -3.1761 1.00000 189 -3.1738 1.00000 190 -3.1638 1.00000 191 -3.1553 1.00000 192 -3.1476 1.00000 193 -3.1453 1.00000 194 -3.1387 1.00000 195 -3.1315 1.00000 196 -3.1143 1.00000 197 -3.0677 1.00000 198 -3.0432 1.00000 199 -2.9792 1.00000 200 -2.9692 1.00000 201 -2.9627 1.00000 202 -2.8837 1.00000 203 -2.8807 1.00000 204 -2.8744 1.00000 205 -2.8616 1.00000 206 -2.8546 1.00000 207 -2.8012 1.00000 208 -2.7663 1.00000 209 -2.7577 1.00000 210 -2.7496 1.00000 211 -2.7439 1.00000 212 -2.7092 1.00000 213 -2.6564 1.00000 214 -2.5949 1.00000 215 -2.5877 1.00000 216 -2.5760 1.00000 217 -2.5719 1.00000 218 -2.5487 1.00000 219 -2.5224 1.00000 220 -2.4308 1.00000 221 -2.4194 1.00000 222 -2.4172 1.00000 223 -2.4149 1.00000 224 -2.4064 1.00000 225 -2.4052 1.00000 226 -2.3953 1.00000 227 -2.3881 1.00000 228 -2.3836 1.00000 229 -2.3752 1.00000 230 -2.3566 1.00000 231 -2.3382 1.00000 232 -2.3183 1.00000 233 -2.3022 1.00000 234 -2.2959 1.00000 235 -2.2765 1.00000 236 -2.2278 1.00000 237 -2.2118 1.00000 238 -2.1975 1.00000 239 -2.1883 1.00000 240 -2.1753 1.00000 241 -2.1425 1.00000 242 -2.1211 1.00000 243 -2.0929 1.00000 244 -2.0333 1.00000 245 -2.0207 1.00000 246 -1.9981 1.00000 247 -1.9904 1.00000 248 -1.9537 1.00000 249 -1.9432 1.00000 250 -1.9385 1.00000 251 -1.9205 1.00000 252 -1.8464 1.00000 253 -1.8410 1.00000 254 -1.8177 1.00000 255 -1.8060 1.00000 256 -1.7432 1.00000 257 -1.7410 1.00000 258 -1.6581 1.00000 259 -1.6469 1.00000 260 -1.6406 1.00000 261 -1.6152 1.00000 262 -1.6089 1.00000 263 -1.5958 1.00000 264 -1.5903 1.00000 265 -1.5492 1.00000 266 -1.5290 1.00000 267 -1.4965 1.00000 268 -1.4588 1.00000 269 -1.4438 1.00000 270 -1.4357 1.00000 271 -1.4261 1.00000 272 -1.4218 1.00000 273 -1.4149 1.00000 274 -1.3718 1.00000 275 -1.3659 1.00000 276 -1.3525 1.00000 277 -1.3438 1.00000 278 -1.3397 1.00000 279 -1.3280 1.00000 280 -1.3169 1.00000 281 -1.3030 1.00000 282 -1.2926 1.00000 283 -1.2782 1.00000 284 -1.2598 1.00000 285 -1.2441 1.00000 286 -1.2264 1.00000 287 -1.2121 1.00000 288 -1.1919 1.00000 289 -1.1677 1.00000 290 -1.1387 1.00000 291 -1.1353 1.00000 292 -1.0870 1.00000 293 -1.0789 1.00000 294 -1.0744 1.00000 295 -1.0635 1.00000 296 -1.0580 1.00000 297 -1.0423 1.00000 298 -0.9117 1.00000 299 -0.9083 1.00000 300 -0.8826 1.00000 301 -0.8643 1.00000 302 -0.8533 1.00000 303 -0.8501 1.00000 304 -0.8093 1.00000 305 -0.8031 1.00000 306 -0.7881 1.00000 307 -0.7476 1.00000 308 -0.7366 1.00000 309 -0.7148 1.00000 310 -0.6861 1.00000 311 -0.6732 1.00000 312 -0.6709 1.00000 313 -0.6513 1.00000 314 -0.6210 1.00000 315 -0.6077 1.00000 316 -0.6038 1.00000 317 -0.5580 1.00000 318 -0.5550 1.00000 319 -0.5491 1.00000 320 -0.5423 1.00000 321 -0.4948 1.00000 322 -0.4856 1.00000 323 -0.4555 1.00000 324 -0.4513 1.00000 325 -0.4337 1.00000 326 -0.4301 1.00000 327 -0.4244 1.00000 328 -0.4147 1.00001 329 -0.4069 1.00002 330 -0.3775 1.00055 331 -0.3711 1.00101 332 -0.3628 1.00208 333 -0.3599 1.00262 334 -0.3475 1.00660 335 -0.3409 1.01005 336 -0.3271 1.02077 337 -0.2478 0.55435 338 -0.2323 0.29961 339 -0.2291 0.25202 340 -0.2222 0.16019 341 -0.1750 -0.03211 342 -0.1698 -0.02790 343 -0.1624 -0.02109 344 -0.1598 -0.01876 345 -0.1569 -0.01628 346 -0.1548 -0.01460 347 -0.1283 -0.00244 348 -0.1260 -0.00202 349 0.0037 -0.00000 350 0.0244 -0.00000 351 0.0339 -0.00000 352 0.0540 -0.00000 353 0.0548 -0.00000 354 0.0875 -0.00000 355 0.0898 -0.00000 356 0.1055 -0.00000 357 0.2982 -0.00000 358 0.4168 -0.00000 359 0.4335 -0.00000 360 0.4342 -0.00000 361 0.5203 -0.00000 362 0.5586 -0.00000 363 0.6114 -0.00000 364 0.6232 -0.00000 365 0.6769 -0.00000 366 1.1223 0.00000 367 1.2630 0.00000 368 1.3704 0.00000 369 1.3851 0.00000 370 1.4544 0.00000 371 1.5504 0.00000 372 1.6519 0.00000 373 1.6819 0.00000 374 1.7404 0.00000 375 1.7439 0.00000 376 1.8505 0.00000 377 1.9272 0.00000 378 2.0639 0.00000 379 2.0694 0.00000 380 2.2456 0.00000 381 2.2560 0.00000 382 2.6811 0.00000 383 2.7369 0.00000 384 2.7572 0.00000 385 2.7746 0.00000 386 2.9284 0.00000 387 3.0217 0.00000 388 3.2810 0.00000 389 3.2917 0.00000 390 3.3023 0.00000 391 3.3422 0.00000 392 3.5906 0.00000 393 3.7707 0.00000 394 3.8320 0.00000 395 3.9361 0.00000 396 3.9975 0.00000 397 4.0621 0.00000 398 4.0715 0.00000 399 4.1264 0.00000 400 4.2406 0.00000 401 4.3249 0.00000 402 4.7654 0.00000 403 4.9924 0.00000 404 5.0242 0.00000 405 5.0296 0.00000 406 5.2159 0.00000 407 5.2458 0.00000 408 5.3575 0.00000 409 5.3949 0.00000 410 5.4254 0.00000 411 5.4638 0.00000 412 5.4847 0.00000 413 5.5572 0.00000 414 5.7112 0.00000 415 5.7208 0.00000 416 5.7984 0.00000 417 5.8251 0.00000 418 5.8806 0.00000 419 5.8985 0.00000 420 5.9222 0.00000 421 5.9459 0.00000 422 5.9535 0.00000 423 5.9688 0.00000 424 5.9744 0.00000 425 6.0241 0.00000 426 6.0532 0.00000 427 6.0661 0.00000 428 6.2525 0.00000 429 6.3418 0.00000 430 6.4107 0.00000 431 6.4523 0.00000 432 6.5675 0.00000 433 6.6374 0.00000 434 6.6718 0.00000 435 6.6922 0.00000 436 6.7311 0.00000 437 6.7543 0.00000 438 6.7695 0.00000 439 6.8005 0.00000 440 6.8276 0.00000 441 6.8672 0.00000 442 6.9052 0.00000 443 6.9315 0.00000 444 6.9553 0.00000 445 7.0229 0.00000 446 7.0887 0.00000 447 7.1888 0.00000 448 7.3726 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.9817 1.00000 2 -20.6758 1.00000 3 -20.4451 1.00000 4 -18.3027 1.00000 5 -11.6215 1.00000 6 -9.1412 1.00000 7 -9.1348 1.00000 8 -9.1279 1.00000 9 -8.6094 1.00000 10 -8.5387 1.00000 11 -7.8074 1.00000 12 -7.7948 1.00000 13 -7.7877 1.00000 14 -7.4351 1.00000 15 -7.4337 1.00000 16 -7.4315 1.00000 17 -7.2850 1.00000 18 -6.9712 1.00000 19 -6.9640 1.00000 20 -6.9602 1.00000 21 -6.9545 1.00000 22 -6.9524 1.00000 23 -6.9509 1.00000 24 -6.6918 1.00000 25 -6.6760 1.00000 26 -6.6738 1.00000 27 -6.6635 1.00000 28 -6.6607 1.00000 29 -6.6560 1.00000 30 -6.6030 1.00000 31 -6.5998 1.00000 32 -6.5965 1.00000 33 -6.5937 1.00000 34 -6.5914 1.00000 35 -6.5901 1.00000 36 -6.5368 1.00000 37 -6.4601 1.00000 38 -6.4575 1.00000 39 -6.4492 1.00000 40 -6.4476 1.00000 41 -6.4443 1.00000 42 -6.4393 1.00000 43 -6.3988 1.00000 44 -6.3958 1.00000 45 -6.3901 1.00000 46 -6.1544 1.00000 47 -6.1535 1.00000 48 -6.1501 1.00000 49 -6.1488 1.00000 50 -6.1468 1.00000 51 -6.1454 1.00000 52 -6.0318 1.00000 53 -6.0244 1.00000 54 -6.0209 1.00000 55 -5.9741 1.00000 56 -5.9600 1.00000 57 -5.9573 1.00000 58 -5.9558 1.00000 59 -5.9511 1.00000 60 -5.9488 1.00000 61 -5.7114 1.00000 62 -5.6740 1.00000 63 -5.6691 1.00000 64 -5.6661 1.00000 65 -5.6552 1.00000 66 -5.6525 1.00000 67 -5.6497 1.00000 68 -5.6465 1.00000 69 -5.6360 1.00000 70 -5.6338 1.00000 71 -5.6119 1.00000 72 -5.6086 1.00000 73 -5.5790 1.00000 74 -5.5260 1.00000 75 -5.5185 1.00000 76 -5.5113 1.00000 77 -5.5043 1.00000 78 -5.5030 1.00000 79 -5.4994 1.00000 80 -5.3976 1.00000 81 -5.3818 1.00000 82 -5.3803 1.00000 83 -5.2164 1.00000 84 -5.1674 1.00000 85 -5.1645 1.00000 86 -5.1363 1.00000 87 -5.0441 1.00000 88 -5.0380 1.00000 89 -5.0352 1.00000 90 -5.0302 1.00000 91 -5.0294 1.00000 92 -5.0188 1.00000 93 -5.0100 1.00000 94 -5.0065 1.00000 95 -5.0014 1.00000 96 -4.9952 1.00000 97 -4.9330 1.00000 98 -4.8889 1.00000 99 -4.8860 1.00000 100 -4.8824 1.00000 101 -4.7782 1.00000 102 -4.7004 1.00000 103 -4.6984 1.00000 104 -4.6849 1.00000 105 -4.6802 1.00000 106 -4.6782 1.00000 107 -4.6726 1.00000 108 -4.6528 1.00000 109 -4.5417 1.00000 110 -4.5387 1.00000 111 -4.5355 1.00000 112 -4.4255 1.00000 113 -4.4214 1.00000 114 -4.4094 1.00000 115 -4.3243 1.00000 116 -4.3209 1.00000 117 -4.3155 1.00000 118 -4.3124 1.00000 119 -4.3070 1.00000 120 -4.3037 1.00000 121 -4.2959 1.00000 122 -4.2948 1.00000 123 -4.2912 1.00000 124 -4.2872 1.00000 125 -4.2838 1.00000 126 -4.2659 1.00000 127 -4.0577 1.00000 128 -4.0202 1.00000 129 -4.0148 1.00000 130 -4.0024 1.00000 131 -3.9979 1.00000 132 -3.9826 1.00000 133 -3.9789 1.00000 134 -3.9751 1.00000 135 -3.9601 1.00000 136 -3.9258 1.00000 137 -3.9192 1.00000 138 -3.8605 1.00000 139 -3.8514 1.00000 140 -3.8469 1.00000 141 -3.8390 1.00000 142 -3.8328 1.00000 143 -3.8218 1.00000 144 -3.8117 1.00000 145 -3.7567 1.00000 146 -3.7477 1.00000 147 -3.7366 1.00000 148 -3.7318 1.00000 149 -3.7290 1.00000 150 -3.7254 1.00000 151 -3.7154 1.00000 152 -3.7000 1.00000 153 -3.6974 1.00000 154 -3.6762 1.00000 155 -3.6673 1.00000 156 -3.6614 1.00000 157 -3.6544 1.00000 158 -3.6407 1.00000 159 -3.6306 1.00000 160 -3.6074 1.00000 161 -3.5879 1.00000 162 -3.5811 1.00000 163 -3.5444 1.00000 164 -3.5308 1.00000 165 -3.5240 1.00000 166 -3.5072 1.00000 167 -3.4583 1.00000 168 -3.4509 1.00000 169 -3.4479 1.00000 170 -3.4408 1.00000 171 -3.4391 1.00000 172 -3.4332 1.00000 173 -3.4284 1.00000 174 -3.4252 1.00000 175 -3.4195 1.00000 176 -3.3970 1.00000 177 -3.3899 1.00000 178 -3.3855 1.00000 179 -3.3607 1.00000 180 -3.3523 1.00000 181 -3.3423 1.00000 182 -3.3342 1.00000 183 -3.3055 1.00000 184 -3.2969 1.00000 185 -3.2875 1.00000 186 -3.2687 1.00000 187 -3.2624 1.00000 188 -3.2310 1.00000 189 -3.2001 1.00000 190 -3.1736 1.00000 191 -3.1318 1.00000 192 -3.1239 1.00000 193 -3.1193 1.00000 194 -3.1118 1.00000 195 -3.0980 1.00000 196 -3.0180 1.00000 197 -3.0074 1.00000 198 -3.0046 1.00000 199 -2.9903 1.00000 200 -2.9806 1.00000 201 -2.9506 1.00000 202 -2.9305 1.00000 203 -2.9272 1.00000 204 -2.8494 1.00000 205 -2.8404 1.00000 206 -2.8227 1.00000 207 -2.8159 1.00000 208 -2.7300 1.00000 209 -2.7120 1.00000 210 -2.6978 1.00000 211 -2.6778 1.00000 212 -2.4641 1.00000 213 -2.4517 1.00000 214 -2.4351 1.00000 215 -2.3857 1.00000 216 -2.3666 1.00000 217 -2.3645 1.00000 218 -2.3585 1.00000 219 -2.3559 1.00000 220 -2.3536 1.00000 221 -2.3411 1.00000 222 -2.3227 1.00000 223 -2.3163 1.00000 224 -2.2978 1.00000 225 -2.2725 1.00000 226 -2.2631 1.00000 227 -2.2581 1.00000 228 -2.2299 1.00000 229 -2.2220 1.00000 230 -2.2083 1.00000 231 -2.2035 1.00000 232 -2.2018 1.00000 233 -2.1984 1.00000 234 -2.1818 1.00000 235 -2.1762 1.00000 236 -2.1614 1.00000 237 -2.1411 1.00000 238 -2.0940 1.00000 239 -2.0884 1.00000 240 -2.0809 1.00000 241 -2.0779 1.00000 242 -2.0688 1.00000 243 -2.0651 1.00000 244 -2.0499 1.00000 245 -2.0149 1.00000 246 -1.9720 1.00000 247 -1.9471 1.00000 248 -1.9449 1.00000 249 -1.9352 1.00000 250 -1.9308 1.00000 251 -1.9238 1.00000 252 -1.9150 1.00000 253 -1.9078 1.00000 254 -1.8941 1.00000 255 -1.8886 1.00000 256 -1.8832 1.00000 257 -1.8432 1.00000 258 -1.8419 1.00000 259 -1.8384 1.00000 260 -1.7917 1.00000 261 -1.6163 1.00000 262 -1.6030 1.00000 263 -1.5366 1.00000 264 -1.5086 1.00000 265 -1.4977 1.00000 266 -1.4869 1.00000 267 -1.4604 1.00000 268 -1.4376 1.00000 269 -1.4326 1.00000 270 -1.4309 1.00000 271 -1.4284 1.00000 272 -1.4066 1.00000 273 -1.4014 1.00000 274 -1.3294 1.00000 275 -1.3224 1.00000 276 -1.3102 1.00000 277 -1.2268 1.00000 278 -1.2241 1.00000 279 -1.2235 1.00000 280 -1.2193 1.00000 281 -1.2175 1.00000 282 -1.2142 1.00000 283 -1.2011 1.00000 284 -1.1861 1.00000 285 -1.1604 1.00000 286 -1.0936 1.00000 287 -1.0865 1.00000 288 -1.0674 1.00000 289 -1.0668 1.00000 290 -1.0615 1.00000 291 -1.0585 1.00000 292 -1.0554 1.00000 293 -1.0497 1.00000 294 -1.0460 1.00000 295 -1.0400 1.00000 296 -1.0363 1.00000 297 -1.0240 1.00000 298 -1.0203 1.00000 299 -1.0150 1.00000 300 -1.0067 1.00000 301 -0.9513 1.00000 302 -0.9454 1.00000 303 -0.9059 1.00000 304 -0.8453 1.00000 305 -0.7718 1.00000 306 -0.7648 1.00000 307 -0.7617 1.00000 308 -0.7532 1.00000 309 -0.7485 1.00000 310 -0.7375 1.00000 311 -0.6538 1.00000 312 -0.6503 1.00000 313 -0.6468 1.00000 314 -0.5777 1.00000 315 -0.5749 1.00000 316 -0.5734 1.00000 317 -0.5709 1.00000 318 -0.5660 1.00000 319 -0.5545 1.00000 320 -0.5420 1.00000 321 -0.5340 1.00000 322 -0.5287 1.00000 323 -0.4840 1.00000 324 -0.4737 1.00000 325 -0.4720 1.00000 326 -0.4684 1.00000 327 -0.4657 1.00000 328 -0.4647 1.00000 329 -0.4290 1.00000 330 -0.4242 1.00000 331 -0.4212 1.00000 332 -0.4144 1.00001 333 -0.4120 1.00001 334 -0.4111 1.00001 335 -0.4066 1.00002 336 -0.4032 1.00003 337 -0.3984 1.00006 338 -0.3939 1.00010 339 -0.3885 1.00018 340 -0.3770 1.00058 341 -0.3708 1.00103 342 -0.3515 1.00498 343 -0.3025 1.03472 344 -0.1348 -0.00405 345 -0.1304 -0.00289 346 -0.1252 -0.00189 347 -0.1219 -0.00142 348 -0.1158 -0.00082 349 -0.1103 -0.00049 350 -0.0792 -0.00002 351 -0.0743 -0.00001 352 -0.0718 -0.00001 353 0.2074 -0.00000 354 0.2089 -0.00000 355 0.2181 -0.00000 356 0.2209 -0.00000 357 0.2243 -0.00000 358 0.2280 -0.00000 359 0.4337 -0.00000 360 0.4406 -0.00000 361 0.4475 -0.00000 362 0.4515 -0.00000 363 0.4541 -0.00000 364 0.4570 -0.00000 365 0.5502 -0.00000 366 0.5698 -0.00000 367 0.6024 -0.00000 368 0.9727 -0.00000 369 0.9781 -0.00000 370 1.0512 -0.00000 371 1.1548 0.00000 372 1.4743 0.00000 373 1.4892 0.00000 374 1.4966 0.00000 375 1.5089 0.00000 376 1.5542 0.00000 377 1.5863 0.00000 378 2.4455 0.00000 379 2.5524 0.00000 380 2.5948 0.00000 381 2.6535 0.00000 382 2.6761 0.00000 383 2.7498 0.00000 384 3.0538 0.00000 385 3.0621 0.00000 386 3.0683 0.00000 387 3.4691 0.00000 388 3.5324 0.00000 389 3.5427 0.00000 390 3.5951 0.00000 391 3.7445 0.00000 392 3.7688 0.00000 393 3.7835 0.00000 394 3.7983 0.00000 395 3.8291 0.00000 396 3.9690 0.00000 397 4.0014 0.00000 398 4.0327 0.00000 399 4.1934 0.00000 400 4.4043 0.00000 401 4.4201 0.00000 402 4.4532 0.00000 403 4.6560 0.00000 404 4.7042 0.00000 405 4.7146 0.00000 406 4.7433 0.00000 407 5.0627 0.00000 408 5.3183 0.00000 409 5.3384 0.00000 410 5.3688 0.00000 411 5.4563 0.00000 412 5.4873 0.00000 413 5.5347 0.00000 414 5.7140 0.00000 415 5.7279 0.00000 416 5.7579 0.00000 417 5.8066 0.00000 418 5.8313 0.00000 419 5.8558 0.00000 420 5.9749 0.00000 421 6.0017 0.00000 422 6.0265 0.00000 423 6.0592 0.00000 424 6.1983 0.00000 425 6.2223 0.00000 426 6.3249 0.00000 427 6.3842 0.00000 428 6.4136 0.00000 429 6.4339 0.00000 430 6.4481 0.00000 431 6.4772 0.00000 432 6.4920 0.00000 433 6.5211 0.00000 434 6.5701 0.00000 435 6.6104 0.00000 436 6.6253 0.00000 437 6.6576 0.00000 438 6.7405 0.00000 439 6.9416 0.00000 440 6.9589 0.00000 441 6.9739 0.00000 442 6.9957 0.00000 443 7.0956 0.00000 444 7.2342 0.00000 445 7.3465 0.00000 446 7.4113 0.00000 447 7.4676 0.00000 448 7.5041 0.00000 Fermi energy: -0.2445492749 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9818 1.00000 2 -20.6758 1.00000 3 -20.4451 1.00000 4 -18.3028 1.00000 5 -11.6216 1.00000 6 -9.8421 1.00000 7 -8.6323 1.00000 8 -8.5396 1.00000 9 -8.4636 1.00000 10 -8.0040 1.00000 11 -8.0029 1.00000 12 -8.0010 1.00000 13 -7.9994 1.00000 14 -7.9977 1.00000 15 -7.9934 1.00000 16 -7.4149 1.00000 17 -7.3248 1.00000 18 -7.2449 1.00000 19 -7.0726 1.00000 20 -7.0701 1.00000 21 -7.0678 1.00000 22 -6.9319 1.00000 23 -6.9290 1.00000 24 -6.9282 1.00000 25 -6.9216 1.00000 26 -6.9123 1.00000 27 -6.9098 1.00000 28 -6.9079 1.00000 29 -6.9069 1.00000 30 -6.9015 1.00000 31 -6.5413 1.00000 32 -6.4680 1.00000 33 -6.4669 1.00000 34 -6.4649 1.00000 35 -6.1852 1.00000 36 -6.1709 1.00000 37 -6.1675 1.00000 38 -6.1660 1.00000 39 -6.1635 1.00000 40 -6.1618 1.00000 41 -6.1591 1.00000 42 -6.1563 1.00000 43 -6.1558 1.00000 44 -6.1542 1.00000 45 -6.1531 1.00000 46 -6.1495 1.00000 47 -6.1487 1.00000 48 -6.1438 1.00000 49 -6.1425 1.00000 50 -6.0685 1.00000 51 -6.0618 1.00000 52 -6.0592 1.00000 53 -6.0034 1.00000 54 -5.9991 1.00000 55 -5.9975 1.00000 56 -5.9947 1.00000 57 -5.9929 1.00000 58 -5.9887 1.00000 59 -5.8399 1.00000 60 -5.8265 1.00000 61 -5.8070 1.00000 62 -5.8025 1.00000 63 -5.8012 1.00000 64 -5.7934 1.00000 65 -5.6827 1.00000 66 -5.6806 1.00000 67 -5.6752 1.00000 68 -5.6741 1.00000 69 -5.6707 1.00000 70 -5.6693 1.00000 71 -5.6119 1.00000 72 -5.3530 1.00000 73 -5.3318 1.00000 74 -5.3290 1.00000 75 -5.3260 1.00000 76 -5.3241 1.00000 77 -5.3189 1.00000 78 -5.2791 1.00000 79 -5.2369 1.00000 80 -5.2299 1.00000 81 -5.1803 1.00000 82 -5.1792 1.00000 83 -5.1745 1.00000 84 -5.1658 1.00000 85 -5.1626 1.00000 86 -5.1601 1.00000 87 -5.1356 1.00000 88 -5.1280 1.00000 89 -5.1252 1.00000 90 -5.1214 1.00000 91 -5.1208 1.00000 92 -5.1206 1.00000 93 -5.0328 1.00000 94 -4.7327 1.00000 95 -4.7256 1.00000 96 -4.7202 1.00000 97 -4.7116 1.00000 98 -4.7089 1.00000 99 -4.7049 1.00000 100 -4.6664 1.00000 101 -4.6649 1.00000 102 -4.6604 1.00000 103 -4.6576 1.00000 104 -4.6552 1.00000 105 -4.6532 1.00000 106 -4.6517 1.00000 107 -4.6489 1.00000 108 -4.6487 1.00000 109 -4.6467 1.00000 110 -4.6415 1.00000 111 -4.6111 1.00000 112 -4.5305 1.00000 113 -4.5233 1.00000 114 -4.5205 1.00000 115 -4.5195 1.00000 116 -4.5173 1.00000 117 -4.5149 1.00000 118 -4.2725 1.00000 119 -4.2513 1.00000 120 -4.2365 1.00000 121 -4.2333 1.00000 122 -4.2314 1.00000 123 -4.2220 1.00000 124 -4.2167 1.00000 125 -4.2147 1.00000 126 -4.2080 1.00000 127 -4.1488 1.00000 128 -4.1471 1.00000 129 -4.1384 1.00000 130 -4.1045 1.00000 131 -4.0877 1.00000 132 -4.0836 1.00000 133 -4.0719 1.00000 134 -4.0693 1.00000 135 -4.0640 1.00000 136 -4.0622 1.00000 137 -3.9620 1.00000 138 -3.9329 1.00000 139 -3.9291 1.00000 140 -3.9281 1.00000 141 -3.9228 1.00000 142 -3.9162 1.00000 143 -3.9105 1.00000 144 -3.9073 1.00000 145 -3.9070 1.00000 146 -3.8212 1.00000 147 -3.7946 1.00000 148 -3.7935 1.00000 149 -3.7057 1.00000 150 -3.6989 1.00000 151 -3.6949 1.00000 152 -3.6881 1.00000 153 -3.6865 1.00000 154 -3.6839 1.00000 155 -3.6132 1.00000 156 -3.6031 1.00000 157 -3.5988 1.00000 158 -3.5912 1.00000 159 -3.4904 1.00000 160 -3.4453 1.00000 161 -3.4427 1.00000 162 -3.4405 1.00000 163 -3.4375 1.00000 164 -3.4314 1.00000 165 -3.4279 1.00000 166 -3.3398 1.00000 167 -3.3367 1.00000 168 -3.3345 1.00000 169 -3.3286 1.00000 170 -3.3271 1.00000 171 -3.3183 1.00000 172 -3.3067 1.00000 173 -3.3013 1.00000 174 -3.2693 1.00000 175 -3.2613 1.00000 176 -3.2586 1.00000 177 -3.2506 1.00000 178 -3.2475 1.00000 179 -3.2436 1.00000 180 -3.2427 1.00000 181 -3.2425 1.00000 182 -3.2392 1.00000 183 -3.2331 1.00000 184 -3.2326 1.00000 185 -3.2309 1.00000 186 -3.2289 1.00000 187 -3.2260 1.00000 188 -3.2198 1.00000 189 -3.2191 1.00000 190 -3.2128 1.00000 191 -3.2107 1.00000 192 -3.2085 1.00000 193 -3.1717 1.00000 194 -3.1214 1.00000 195 -3.1073 1.00000 196 -3.1017 1.00000 197 -3.0970 1.00000 198 -3.0939 1.00000 199 -3.0766 1.00000 200 -3.0626 1.00000 201 -3.0431 1.00000 202 -3.0322 1.00000 203 -3.0286 1.00000 204 -3.0246 1.00000 205 -3.0036 1.00000 206 -2.9779 1.00000 207 -2.9607 1.00000 208 -2.9468 1.00000 209 -2.9360 1.00000 210 -2.9288 1.00000 211 -2.9175 1.00000 212 -2.9083 1.00000 213 -2.9025 1.00000 214 -2.8813 1.00000 215 -2.7231 1.00000 216 -2.5643 1.00000 217 -2.5411 1.00000 218 -2.5393 1.00000 219 -2.5303 1.00000 220 -2.5280 1.00000 221 -2.5247 1.00000 222 -2.5209 1.00000 223 -2.4784 1.00000 224 -2.4748 1.00000 225 -2.4690 1.00000 226 -2.4673 1.00000 227 -2.4662 1.00000 228 -2.4572 1.00000 229 -2.4152 1.00000 230 -2.4083 1.00000 231 -2.4022 1.00000 232 -2.3524 1.00000 233 -2.3448 1.00000 234 -2.3128 1.00000 235 -2.2712 1.00000 236 -2.2660 1.00000 237 -2.2622 1.00000 238 -2.2588 1.00000 239 -2.2562 1.00000 240 -2.2502 1.00000 241 -2.2324 1.00000 242 -2.1753 1.00000 243 -2.1724 1.00000 244 -2.1632 1.00000 245 -2.1524 1.00000 246 -2.0812 1.00000 247 -2.0437 1.00000 248 -1.8962 1.00000 249 -1.8843 1.00000 250 -1.8745 1.00000 251 -1.8722 1.00000 252 -1.8711 1.00000 253 -1.8654 1.00000 254 -1.8322 1.00000 255 -1.8125 1.00000 256 -1.8034 1.00000 257 -1.7955 1.00000 258 -1.7908 1.00000 259 -1.7875 1.00000 260 -1.7842 1.00000 261 -1.7815 1.00000 262 -1.7615 1.00000 263 -1.7568 1.00000 264 -1.7538 1.00000 265 -1.7508 1.00000 266 -1.7496 1.00000 267 -1.7432 1.00000 268 -1.5914 1.00000 269 -1.5849 1.00000 270 -1.5780 1.00000 271 -1.5763 1.00000 272 -1.5706 1.00000 273 -1.5683 1.00000 274 -1.5623 1.00000 275 -1.5118 1.00000 276 -1.5094 1.00000 277 -1.5056 1.00000 278 -1.4848 1.00000 279 -1.4817 1.00000 280 -1.4678 1.00000 281 -1.4563 1.00000 282 -1.4551 1.00000 283 -1.4512 1.00000 284 -1.4413 1.00000 285 -1.4328 1.00000 286 -1.4215 1.00000 287 -1.3724 1.00000 288 -1.3137 1.00000 289 -1.3081 1.00000 290 -1.3041 1.00000 291 -1.2985 1.00000 292 -1.2913 1.00000 293 -1.2879 1.00000 294 -1.2768 1.00000 295 -1.1896 1.00000 296 -1.1850 1.00000 297 -1.1819 1.00000 298 -1.0106 1.00000 299 -0.9999 1.00000 300 -0.9749 1.00000 301 -0.7853 1.00000 302 -0.7807 1.00000 303 -0.7774 1.00000 304 -0.7761 1.00000 305 -0.7732 1.00000 306 -0.7716 1.00000 307 -0.7128 1.00000 308 -0.7085 1.00000 309 -0.6240 1.00000 310 -0.5879 1.00000 311 -0.5810 1.00000 312 -0.5784 1.00000 313 -0.5739 1.00000 314 -0.5629 1.00000 315 -0.5221 1.00000 316 -0.4632 1.00000 317 -0.4536 1.00000 318 -0.4247 1.00000 319 -0.3777 1.00054 320 -0.3751 1.00070 321 -0.3733 1.00082 322 -0.2714 0.89013 323 -0.2574 0.71018 324 -0.2146 0.08062 325 -0.2130 0.06692 326 -0.2095 0.03962 327 -0.2068 0.02234 328 -0.2040 0.00717 329 -0.2020 -0.00190 330 -0.1984 -0.01526 331 -0.1978 -0.01708 332 -0.1967 -0.02005 333 -0.1885 -0.03358 334 -0.1861 -0.03493 335 -0.1797 -0.03473 336 -0.1427 -0.00709 337 -0.1421 -0.00679 338 -0.1384 -0.00528 339 0.0051 -0.00000 340 0.0120 -0.00000 341 0.0223 -0.00000 342 0.0282 -0.00000 343 0.0349 -0.00000 344 0.0355 -0.00000 345 0.0385 -0.00000 346 0.0428 -0.00000 347 0.0533 -0.00000 348 0.0578 -0.00000 349 0.0595 -0.00000 350 0.0613 -0.00000 351 0.0654 -0.00000 352 0.0676 -0.00000 353 0.1438 -0.00000 354 0.3393 -0.00000 355 0.3426 -0.00000 356 0.3446 -0.00000 357 0.3687 -0.00000 358 0.3695 -0.00000 359 0.3709 -0.00000 360 0.4309 -0.00000 361 0.6766 -0.00000 362 0.7085 -0.00000 363 0.7452 -0.00000 364 1.1619 0.00000 365 1.8227 0.00000 366 1.8245 0.00000 367 1.8260 0.00000 368 1.8263 0.00000 369 1.8281 0.00000 370 1.8294 0.00000 371 2.0390 0.00000 372 2.1122 0.00000 373 2.1302 0.00000 374 2.1385 0.00000 375 2.1479 0.00000 376 2.1516 0.00000 377 2.1658 0.00000 378 2.1902 0.00000 379 2.2691 0.00000 380 2.3491 0.00000 381 2.3510 0.00000 382 2.3653 0.00000 383 2.3657 0.00000 384 2.3744 0.00000 385 2.4196 0.00000 386 2.4890 0.00000 387 2.4974 0.00000 388 2.5051 0.00000 389 2.8304 0.00000 390 2.8364 0.00000 391 2.8471 0.00000 392 3.3205 0.00000 393 3.4431 0.00000 394 3.4695 0.00000 395 3.4866 0.00000 396 3.5059 0.00000 397 3.5405 0.00000 398 3.8482 0.00000 399 4.2919 0.00000 400 4.4187 0.00000 401 4.4632 0.00000 402 4.4637 0.00000 403 4.5444 0.00000 404 4.5922 0.00000 405 4.8023 0.00000 406 5.1101 0.00000 407 5.2366 0.00000 408 5.3000 0.00000 409 5.3191 0.00000 410 5.3463 0.00000 411 5.3733 0.00000 412 5.3824 0.00000 413 5.4226 0.00000 414 5.6139 0.00000 415 5.7661 0.00000 416 5.7792 0.00000 417 5.7941 0.00000 418 5.8509 0.00000 419 5.8949 0.00000 420 5.9074 0.00000 421 5.9578 0.00000 422 6.0498 0.00000 423 6.1983 0.00000 424 6.2790 0.00000 425 6.3604 0.00000 426 6.3660 0.00000 427 6.3800 0.00000 428 6.3955 0.00000 429 6.4511 0.00000 430 6.6259 0.00000 431 6.6604 0.00000 432 6.7350 0.00000 433 6.8059 0.00000 434 6.8476 0.00000 435 6.9580 0.00000 436 7.0379 0.00000 437 7.1436 0.00000 438 7.2082 0.00000 439 7.2294 0.00000 440 7.2533 0.00000 441 7.3086 0.00000 442 7.3452 0.00000 443 7.4025 0.00000 444 7.4252 0.00000 445 7.4826 0.00000 446 7.5284 0.00000 447 8.7709 0.00000 448 8.7999 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -22.9817 1.00000 2 -20.6758 1.00000 3 -20.4450 1.00000 4 -18.3027 1.00000 5 -11.6215 1.00000 6 -9.5986 1.00000 7 -8.9208 1.00000 8 -8.6175 1.00000 9 -8.5393 1.00000 10 -8.3062 1.00000 11 -8.3023 1.00000 12 -8.2364 1.00000 13 -7.6083 1.00000 14 -7.4189 1.00000 15 -7.4151 1.00000 16 -7.3164 1.00000 17 -7.2857 1.00000 18 -7.1073 1.00000 19 -7.0879 1.00000 20 -7.0804 1.00000 21 -7.0725 1.00000 22 -7.0555 1.00000 23 -6.9011 1.00000 24 -6.8983 1.00000 25 -6.8449 1.00000 26 -6.7435 1.00000 27 -6.7424 1.00000 28 -6.7064 1.00000 29 -6.6769 1.00000 30 -6.6747 1.00000 31 -6.5775 1.00000 32 -6.5725 1.00000 33 -6.5524 1.00000 34 -6.5280 1.00000 35 -6.4612 1.00000 36 -6.4587 1.00000 37 -6.4503 1.00000 38 -6.3537 1.00000 39 -6.3431 1.00000 40 -6.3407 1.00000 41 -6.3164 1.00000 42 -6.3125 1.00000 43 -6.2078 1.00000 44 -6.2014 1.00000 45 -6.1919 1.00000 46 -6.1548 1.00000 47 -6.1029 1.00000 48 -6.0986 1.00000 49 -6.0314 1.00000 50 -6.0282 1.00000 51 -6.0064 1.00000 52 -6.0020 1.00000 53 -5.9832 1.00000 54 -5.9804 1.00000 55 -5.9671 1.00000 56 -5.9558 1.00000 57 -5.9449 1.00000 58 -5.9411 1.00000 59 -5.9365 1.00000 60 -5.9292 1.00000 61 -5.9247 1.00000 62 -5.9189 1.00000 63 -5.8514 1.00000 64 -5.8435 1.00000 65 -5.7728 1.00000 66 -5.7691 1.00000 67 -5.7180 1.00000 68 -5.6939 1.00000 69 -5.6781 1.00000 70 -5.6244 1.00000 71 -5.5975 1.00000 72 -5.5878 1.00000 73 -5.5819 1.00000 74 -5.5702 1.00000 75 -5.5128 1.00000 76 -5.5109 1.00000 77 -5.3968 1.00000 78 -5.3908 1.00000 79 -5.2889 1.00000 80 -5.2790 1.00000 81 -5.2391 1.00000 82 -5.2129 1.00000 83 -5.2107 1.00000 84 -5.1667 1.00000 85 -5.1522 1.00000 86 -5.0991 1.00000 87 -5.0639 1.00000 88 -5.0494 1.00000 89 -5.0404 1.00000 90 -5.0244 1.00000 91 -4.9951 1.00000 92 -4.9917 1.00000 93 -4.9729 1.00000 94 -4.9490 1.00000 95 -4.9168 1.00000 96 -4.8725 1.00000 97 -4.8667 1.00000 98 -4.8133 1.00000 99 -4.8021 1.00000 100 -4.7674 1.00000 101 -4.7622 1.00000 102 -4.7391 1.00000 103 -4.7333 1.00000 104 -4.7253 1.00000 105 -4.6937 1.00000 106 -4.6884 1.00000 107 -4.6134 1.00000 108 -4.6123 1.00000 109 -4.5841 1.00000 110 -4.5656 1.00000 111 -4.5471 1.00000 112 -4.5392 1.00000 113 -4.4950 1.00000 114 -4.4924 1.00000 115 -4.4564 1.00000 116 -4.3625 1.00000 117 -4.3559 1.00000 118 -4.3423 1.00000 119 -4.3157 1.00000 120 -4.3071 1.00000 121 -4.2486 1.00000 122 -4.2416 1.00000 123 -4.1690 1.00000 124 -4.1578 1.00000 125 -4.1545 1.00000 126 -4.1454 1.00000 127 -4.1240 1.00000 128 -4.1120 1.00000 129 -4.0662 1.00000 130 -4.0563 1.00000 131 -4.0463 1.00000 132 -4.0424 1.00000 133 -4.0329 1.00000 134 -4.0027 1.00000 135 -3.9788 1.00000 136 -3.9733 1.00000 137 -3.9547 1.00000 138 -3.9440 1.00000 139 -3.9255 1.00000 140 -3.9193 1.00000 141 -3.8948 1.00000 142 -3.8792 1.00000 143 -3.8582 1.00000 144 -3.8049 1.00000 145 -3.7640 1.00000 146 -3.7534 1.00000 147 -3.7450 1.00000 148 -3.7372 1.00000 149 -3.7288 1.00000 150 -3.7241 1.00000 151 -3.7039 1.00000 152 -3.6789 1.00000 153 -3.6550 1.00000 154 -3.6450 1.00000 155 -3.6292 1.00000 156 -3.6186 1.00000 157 -3.6082 1.00000 158 -3.5855 1.00000 159 -3.5765 1.00000 160 -3.5592 1.00000 161 -3.5378 1.00000 162 -3.5308 1.00000 163 -3.5292 1.00000 164 -3.5189 1.00000 165 -3.5046 1.00000 166 -3.4877 1.00000 167 -3.4760 1.00000 168 -3.4693 1.00000 169 -3.4336 1.00000 170 -3.4166 1.00000 171 -3.4078 1.00000 172 -3.3960 1.00000 173 -3.3798 1.00000 174 -3.3693 1.00000 175 -3.3664 1.00000 176 -3.3502 1.00000 177 -3.3442 1.00000 178 -3.3326 1.00000 179 -3.3244 1.00000 180 -3.3060 1.00000 181 -3.2728 1.00000 182 -3.2510 1.00000 183 -3.2445 1.00000 184 -3.2270 1.00000 185 -3.2141 1.00000 186 -3.2115 1.00000 187 -3.1998 1.00000 188 -3.1878 1.00000 189 -3.1764 1.00000 190 -3.1737 1.00000 191 -3.1685 1.00000 192 -3.1640 1.00000 193 -3.1503 1.00000 194 -3.1396 1.00000 195 -3.1271 1.00000 196 -3.1156 1.00000 197 -3.0680 1.00000 198 -3.0475 1.00000 199 -2.9828 1.00000 200 -2.9660 1.00000 201 -2.9384 1.00000 202 -2.8957 1.00000 203 -2.8835 1.00000 204 -2.8749 1.00000 205 -2.8669 1.00000 206 -2.8512 1.00000 207 -2.8103 1.00000 208 -2.7669 1.00000 209 -2.7593 1.00000 210 -2.7506 1.00000 211 -2.7426 1.00000 212 -2.7221 1.00000 213 -2.6638 1.00000 214 -2.5944 1.00000 215 -2.5815 1.00000 216 -2.5762 1.00000 217 -2.5722 1.00000 218 -2.5365 1.00000 219 -2.5220 1.00000 220 -2.4398 1.00000 221 -2.4192 1.00000 222 -2.4154 1.00000 223 -2.4099 1.00000 224 -2.4082 1.00000 225 -2.4026 1.00000 226 -2.3972 1.00000 227 -2.3840 1.00000 228 -2.3743 1.00000 229 -2.3723 1.00000 230 -2.3611 1.00000 231 -2.3409 1.00000 232 -2.3245 1.00000 233 -2.3029 1.00000 234 -2.2980 1.00000 235 -2.2712 1.00000 236 -2.2168 1.00000 237 -2.2082 1.00000 238 -2.1961 1.00000 239 -2.1863 1.00000 240 -2.1745 1.00000 241 -2.1523 1.00000 242 -2.1212 1.00000 243 -2.1127 1.00000 244 -2.0527 1.00000 245 -2.0226 1.00000 246 -1.9970 1.00000 247 -1.9776 1.00000 248 -1.9633 1.00000 249 -1.9468 1.00000 250 -1.9326 1.00000 251 -1.9247 1.00000 252 -1.8455 1.00000 253 -1.8372 1.00000 254 -1.8150 1.00000 255 -1.7883 1.00000 256 -1.7458 1.00000 257 -1.7436 1.00000 258 -1.6643 1.00000 259 -1.6407 1.00000 260 -1.6380 1.00000 261 -1.6167 1.00000 262 -1.6094 1.00000 263 -1.5952 1.00000 264 -1.5900 1.00000 265 -1.5484 1.00000 266 -1.5378 1.00000 267 -1.4778 1.00000 268 -1.4600 1.00000 269 -1.4481 1.00000 270 -1.4286 1.00000 271 -1.4258 1.00000 272 -1.4177 1.00000 273 -1.4108 1.00000 274 -1.3760 1.00000 275 -1.3682 1.00000 276 -1.3475 1.00000 277 -1.3427 1.00000 278 -1.3384 1.00000 279 -1.3352 1.00000 280 -1.3255 1.00000 281 -1.3071 1.00000 282 -1.2949 1.00000 283 -1.2805 1.00000 284 -1.2571 1.00000 285 -1.2427 1.00000 286 -1.2171 1.00000 287 -1.2119 1.00000 288 -1.1871 1.00000 289 -1.1722 1.00000 290 -1.1415 1.00000 291 -1.1355 1.00000 292 -1.0916 1.00000 293 -1.0772 1.00000 294 -1.0758 1.00000 295 -1.0733 1.00000 296 -1.0604 1.00000 297 -1.0352 1.00000 298 -0.9123 1.00000 299 -0.9085 1.00000 300 -0.8702 1.00000 301 -0.8631 1.00000 302 -0.8533 1.00000 303 -0.8459 1.00000 304 -0.8166 1.00000 305 -0.8007 1.00000 306 -0.7888 1.00000 307 -0.7454 1.00000 308 -0.7352 1.00000 309 -0.7179 1.00000 310 -0.6814 1.00000 311 -0.6726 1.00000 312 -0.6700 1.00000 313 -0.6606 1.00000 314 -0.6201 1.00000 315 -0.6078 1.00000 316 -0.6034 1.00000 317 -0.5582 1.00000 318 -0.5566 1.00000 319 -0.5479 1.00000 320 -0.5419 1.00000 321 -0.4920 1.00000 322 -0.4827 1.00000 323 -0.4540 1.00000 324 -0.4516 1.00000 325 -0.4322 1.00000 326 -0.4288 1.00000 327 -0.4246 1.00000 328 -0.4096 1.00002 329 -0.4067 1.00002 330 -0.3769 1.00059 331 -0.3713 1.00099 332 -0.3623 1.00216 333 -0.3611 1.00239 334 -0.3572 1.00325 335 -0.3438 1.00839 336 -0.3336 1.01519 337 -0.2549 0.67037 338 -0.2358 0.35480 339 -0.2322 0.29719 340 -0.2282 0.23933 341 -0.1795 -0.03464 342 -0.1741 -0.03147 343 -0.1684 -0.02664 344 -0.1600 -0.01897 345 -0.1588 -0.01787 346 -0.1546 -0.01446 347 -0.1289 -0.00256 348 -0.1261 -0.00204 349 0.0010 -0.00000 350 0.0236 -0.00000 351 0.0333 -0.00000 352 0.0602 -0.00000 353 0.0629 -0.00000 354 0.0906 -0.00000 355 0.0950 -0.00000 356 0.1052 -0.00000 357 0.2989 -0.00000 358 0.4114 -0.00000 359 0.4329 -0.00000 360 0.4350 -0.00000 361 0.5316 -0.00000 362 0.5579 -0.00000 363 0.6144 -0.00000 364 0.6173 -0.00000 365 0.6640 -0.00000 366 1.0995 0.00000 367 1.2678 0.00000 368 1.3741 0.00000 369 1.3824 0.00000 370 1.4756 0.00000 371 1.5571 0.00000 372 1.6533 0.00000 373 1.6834 0.00000 374 1.7424 0.00000 375 1.7450 0.00000 376 1.8665 0.00000 377 1.8863 0.00000 378 2.0665 0.00000 379 2.0798 0.00000 380 2.2485 0.00000 381 2.2615 0.00000 382 2.6818 0.00000 383 2.7216 0.00000 384 2.7553 0.00000 385 2.7876 0.00000 386 2.9447 0.00000 387 3.0246 0.00000 388 3.2788 0.00000 389 3.2870 0.00000 390 3.3016 0.00000 391 3.3332 0.00000 392 3.6222 0.00000 393 3.7395 0.00000 394 3.8625 0.00000 395 3.9463 0.00000 396 3.9879 0.00000 397 4.0577 0.00000 398 4.0683 0.00000 399 4.1736 0.00000 400 4.2180 0.00000 401 4.3215 0.00000 402 4.7617 0.00000 403 4.9996 0.00000 404 5.0206 0.00000 405 5.0316 0.00000 406 5.2196 0.00000 407 5.2376 0.00000 408 5.3417 0.00000 409 5.3929 0.00000 410 5.4092 0.00000 411 5.4633 0.00000 412 5.4829 0.00000 413 5.5450 0.00000 414 5.7107 0.00000 415 5.7237 0.00000 416 5.7688 0.00000 417 5.8833 0.00000 418 5.9027 0.00000 419 5.9164 0.00000 420 5.9379 0.00000 421 5.9528 0.00000 422 5.9597 0.00000 423 5.9672 0.00000 424 5.9966 0.00000 425 6.0456 0.00000 426 6.0584 0.00000 427 6.1419 0.00000 428 6.2563 0.00000 429 6.3927 0.00000 430 6.4376 0.00000 431 6.4624 0.00000 432 6.5311 0.00000 433 6.6432 0.00000 434 6.6824 0.00000 435 6.7176 0.00000 436 6.7307 0.00000 437 6.7539 0.00000 438 6.7758 0.00000 439 6.8107 0.00000 440 6.8798 0.00000 441 6.9019 0.00000 442 6.9421 0.00000 443 6.9749 0.00000 444 7.1440 0.00000 445 7.1612 0.00000 446 7.2458 0.00000 447 7.5501 0.00000 448 8.2546 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.9817 1.00000 2 -20.6758 1.00000 3 -20.4450 1.00000 4 -18.3027 1.00000 5 -11.6215 1.00000 6 -9.5985 1.00000 7 -8.9204 1.00000 8 -8.6171 1.00000 9 -8.5404 1.00000 10 -8.3057 1.00000 11 -8.3026 1.00000 12 -8.2364 1.00000 13 -7.6073 1.00000 14 -7.4179 1.00000 15 -7.4160 1.00000 16 -7.3211 1.00000 17 -7.2841 1.00000 18 -7.1068 1.00000 19 -7.0875 1.00000 20 -7.0791 1.00000 21 -7.0746 1.00000 22 -7.0514 1.00000 23 -6.9012 1.00000 24 -6.8990 1.00000 25 -6.8449 1.00000 26 -6.7435 1.00000 27 -6.7421 1.00000 28 -6.7061 1.00000 29 -6.6770 1.00000 30 -6.6755 1.00000 31 -6.5781 1.00000 32 -6.5735 1.00000 33 -6.5511 1.00000 34 -6.5271 1.00000 35 -6.4607 1.00000 36 -6.4589 1.00000 37 -6.4491 1.00000 38 -6.3549 1.00000 39 -6.3424 1.00000 40 -6.3401 1.00000 41 -6.3155 1.00000 42 -6.3128 1.00000 43 -6.2074 1.00000 44 -6.2015 1.00000 45 -6.1889 1.00000 46 -6.1513 1.00000 47 -6.1056 1.00000 48 -6.0999 1.00000 49 -6.0334 1.00000 50 -6.0301 1.00000 51 -6.0083 1.00000 52 -6.0042 1.00000 53 -5.9861 1.00000 54 -5.9800 1.00000 55 -5.9654 1.00000 56 -5.9554 1.00000 57 -5.9453 1.00000 58 -5.9406 1.00000 59 -5.9362 1.00000 60 -5.9312 1.00000 61 -5.9238 1.00000 62 -5.9191 1.00000 63 -5.8530 1.00000 64 -5.8440 1.00000 65 -5.7730 1.00000 66 -5.7697 1.00000 67 -5.7143 1.00000 68 -5.6917 1.00000 69 -5.6826 1.00000 70 -5.6208 1.00000 71 -5.6003 1.00000 72 -5.5884 1.00000 73 -5.5823 1.00000 74 -5.5726 1.00000 75 -5.5137 1.00000 76 -5.5103 1.00000 77 -5.4044 1.00000 78 -5.3907 1.00000 79 -5.3054 1.00000 80 -5.2751 1.00000 81 -5.2283 1.00000 82 -5.2122 1.00000 83 -5.2035 1.00000 84 -5.1651 1.00000 85 -5.1595 1.00000 86 -5.1004 1.00000 87 -5.0637 1.00000 88 -5.0533 1.00000 89 -5.0372 1.00000 90 -5.0182 1.00000 91 -4.9926 1.00000 92 -4.9889 1.00000 93 -4.9698 1.00000 94 -4.9578 1.00000 95 -4.9117 1.00000 96 -4.8712 1.00000 97 -4.8647 1.00000 98 -4.8119 1.00000 99 -4.8033 1.00000 100 -4.7649 1.00000 101 -4.7629 1.00000 102 -4.7401 1.00000 103 -4.7291 1.00000 104 -4.7250 1.00000 105 -4.6900 1.00000 106 -4.6884 1.00000 107 -4.6147 1.00000 108 -4.6097 1.00000 109 -4.5784 1.00000 110 -4.5735 1.00000 111 -4.5472 1.00000 112 -4.5350 1.00000 113 -4.4951 1.00000 114 -4.4917 1.00000 115 -4.4580 1.00000 116 -4.3590 1.00000 117 -4.3537 1.00000 118 -4.3502 1.00000 119 -4.3151 1.00000 120 -4.3101 1.00000 121 -4.2514 1.00000 122 -4.2373 1.00000 123 -4.1700 1.00000 124 -4.1579 1.00000 125 -4.1548 1.00000 126 -4.1483 1.00000 127 -4.1255 1.00000 128 -4.1181 1.00000 129 -4.0639 1.00000 130 -4.0621 1.00000 131 -4.0434 1.00000 132 -4.0421 1.00000 133 -4.0314 1.00000 134 -4.0035 1.00000 135 -3.9819 1.00000 136 -3.9725 1.00000 137 -3.9545 1.00000 138 -3.9440 1.00000 139 -3.9235 1.00000 140 -3.9182 1.00000 141 -3.8891 1.00000 142 -3.8771 1.00000 143 -3.8545 1.00000 144 -3.8081 1.00000 145 -3.7631 1.00000 146 -3.7502 1.00000 147 -3.7436 1.00000 148 -3.7416 1.00000 149 -3.7277 1.00000 150 -3.7252 1.00000 151 -3.7055 1.00000 152 -3.6870 1.00000 153 -3.6550 1.00000 154 -3.6454 1.00000 155 -3.6205 1.00000 156 -3.6166 1.00000 157 -3.6064 1.00000 158 -3.5944 1.00000 159 -3.5811 1.00000 160 -3.5496 1.00000 161 -3.5350 1.00000 162 -3.5316 1.00000 163 -3.5252 1.00000 164 -3.5190 1.00000 165 -3.4964 1.00000 166 -3.4836 1.00000 167 -3.4764 1.00000 168 -3.4706 1.00000 169 -3.4368 1.00000 170 -3.4120 1.00000 171 -3.4110 1.00000 172 -3.3875 1.00000 173 -3.3783 1.00000 174 -3.3677 1.00000 175 -3.3611 1.00000 176 -3.3498 1.00000 177 -3.3423 1.00000 178 -3.3299 1.00000 179 -3.3250 1.00000 180 -3.3054 1.00000 181 -3.2757 1.00000 182 -3.2510 1.00000 183 -3.2433 1.00000 184 -3.2277 1.00000 185 -3.2175 1.00000 186 -3.2123 1.00000 187 -3.1984 1.00000 188 -3.1875 1.00000 189 -3.1807 1.00000 190 -3.1743 1.00000 191 -3.1698 1.00000 192 -3.1660 1.00000 193 -3.1500 1.00000 194 -3.1423 1.00000 195 -3.1280 1.00000 196 -3.1234 1.00000 197 -3.0780 1.00000 198 -3.0682 1.00000 199 -2.9756 1.00000 200 -2.9612 1.00000 201 -2.9485 1.00000 202 -2.9025 1.00000 203 -2.8809 1.00000 204 -2.8760 1.00000 205 -2.8605 1.00000 206 -2.8536 1.00000 207 -2.8114 1.00000 208 -2.7731 1.00000 209 -2.7546 1.00000 210 -2.7502 1.00000 211 -2.7424 1.00000 212 -2.7071 1.00000 213 -2.6438 1.00000 214 -2.5962 1.00000 215 -2.5833 1.00000 216 -2.5783 1.00000 217 -2.5729 1.00000 218 -2.5603 1.00000 219 -2.5208 1.00000 220 -2.4264 1.00000 221 -2.4197 1.00000 222 -2.4157 1.00000 223 -2.4107 1.00000 224 -2.4067 1.00000 225 -2.4036 1.00000 226 -2.3972 1.00000 227 -2.3952 1.00000 228 -2.3759 1.00000 229 -2.3711 1.00000 230 -2.3516 1.00000 231 -2.3348 1.00000 232 -2.3152 1.00000 233 -2.3117 1.00000 234 -2.2970 1.00000 235 -2.2902 1.00000 236 -2.2168 1.00000 237 -2.2064 1.00000 238 -2.2019 1.00000 239 -2.1924 1.00000 240 -2.1825 1.00000 241 -2.1446 1.00000 242 -2.1216 1.00000 243 -2.0953 1.00000 244 -2.0369 1.00000 245 -2.0244 1.00000 246 -2.0019 1.00000 247 -1.9792 1.00000 248 -1.9666 1.00000 249 -1.9468 1.00000 250 -1.9316 1.00000 251 -1.9163 1.00000 252 -1.8478 1.00000 253 -1.8351 1.00000 254 -1.8227 1.00000 255 -1.8053 1.00000 256 -1.7459 1.00000 257 -1.7416 1.00000 258 -1.6545 1.00000 259 -1.6418 1.00000 260 -1.6380 1.00000 261 -1.6144 1.00000 262 -1.6052 1.00000 263 -1.6004 1.00000 264 -1.5905 1.00000 265 -1.5488 1.00000 266 -1.5314 1.00000 267 -1.5125 1.00000 268 -1.4618 1.00000 269 -1.4393 1.00000 270 -1.4275 1.00000 271 -1.4225 1.00000 272 -1.4111 1.00000 273 -1.4067 1.00000 274 -1.3747 1.00000 275 -1.3611 1.00000 276 -1.3472 1.00000 277 -1.3436 1.00000 278 -1.3416 1.00000 279 -1.3342 1.00000 280 -1.3205 1.00000 281 -1.3059 1.00000 282 -1.2957 1.00000 283 -1.2778 1.00000 284 -1.2668 1.00000 285 -1.2407 1.00000 286 -1.2211 1.00000 287 -1.2121 1.00000 288 -1.1918 1.00000 289 -1.1756 1.00000 290 -1.1418 1.00000 291 -1.1358 1.00000 292 -1.0922 1.00000 293 -1.0770 1.00000 294 -1.0762 1.00000 295 -1.0639 1.00000 296 -1.0601 1.00000 297 -1.0338 1.00000 298 -0.9136 1.00000 299 -0.9094 1.00000 300 -0.8744 1.00000 301 -0.8622 1.00000 302 -0.8546 1.00000 303 -0.8480 1.00000 304 -0.8029 1.00000 305 -0.7988 1.00000 306 -0.7891 1.00000 307 -0.7455 1.00000 308 -0.7351 1.00000 309 -0.7201 1.00000 310 -0.6841 1.00000 311 -0.6745 1.00000 312 -0.6702 1.00000 313 -0.6501 1.00000 314 -0.6205 1.00000 315 -0.6073 1.00000 316 -0.6040 1.00000 317 -0.5645 1.00000 318 -0.5529 1.00000 319 -0.5500 1.00000 320 -0.5371 1.00000 321 -0.4935 1.00000 322 -0.4855 1.00000 323 -0.4577 1.00000 324 -0.4504 1.00000 325 -0.4311 1.00000 326 -0.4275 1.00000 327 -0.4231 1.00000 328 -0.4106 1.00001 329 -0.4053 1.00003 330 -0.3785 1.00050 331 -0.3696 1.00116 332 -0.3656 1.00164 333 -0.3615 1.00231 334 -0.3582 1.00300 335 -0.3475 1.00656 336 -0.3302 1.01800 337 -0.2575 0.71144 338 -0.2388 0.40353 339 -0.2330 0.31094 340 -0.2270 0.22285 341 -0.1806 -0.03504 342 -0.1748 -0.03199 343 -0.1685 -0.02672 344 -0.1630 -0.02164 345 -0.1607 -0.01955 346 -0.1540 -0.01404 347 -0.1287 -0.00253 348 -0.1260 -0.00203 349 -0.0061 -0.00000 350 0.0249 -0.00000 351 0.0343 -0.00000 352 0.0629 -0.00000 353 0.0660 -0.00000 354 0.0918 -0.00000 355 0.0962 -0.00000 356 0.1057 -0.00000 357 0.3024 -0.00000 358 0.4125 -0.00000 359 0.4325 -0.00000 360 0.4360 -0.00000 361 0.5324 -0.00000 362 0.5577 -0.00000 363 0.6148 -0.00000 364 0.6243 -0.00000 365 0.6784 -0.00000 366 1.1266 0.00000 367 1.2461 0.00000 368 1.3765 0.00000 369 1.3823 0.00000 370 1.4670 0.00000 371 1.5361 0.00000 372 1.6363 0.00000 373 1.7003 0.00000 374 1.7418 0.00000 375 1.7448 0.00000 376 1.8388 0.00000 377 1.9238 0.00000 378 2.0664 0.00000 379 2.0768 0.00000 380 2.2483 0.00000 381 2.2596 0.00000 382 2.6746 0.00000 383 2.7340 0.00000 384 2.7573 0.00000 385 2.7811 0.00000 386 2.9486 0.00000 387 3.0210 0.00000 388 3.2646 0.00000 389 3.2895 0.00000 390 3.2913 0.00000 391 3.3479 0.00000 392 3.6169 0.00000 393 3.7591 0.00000 394 3.8296 0.00000 395 3.9287 0.00000 396 4.0154 0.00000 397 4.0469 0.00000 398 4.0809 0.00000 399 4.1938 0.00000 400 4.2316 0.00000 401 4.3227 0.00000 402 4.7312 0.00000 403 5.0046 0.00000 404 5.0265 0.00000 405 5.0487 0.00000 406 5.2294 0.00000 407 5.2408 0.00000 408 5.3792 0.00000 409 5.4214 0.00000 410 5.4324 0.00000 411 5.4388 0.00000 412 5.4762 0.00000 413 5.5323 0.00000 414 5.7090 0.00000 415 5.7175 0.00000 416 5.7562 0.00000 417 5.8257 0.00000 418 5.8975 0.00000 419 5.9071 0.00000 420 5.9413 0.00000 421 5.9508 0.00000 422 5.9579 0.00000 423 5.9648 0.00000 424 5.9988 0.00000 425 6.0364 0.00000 426 6.0571 0.00000 427 6.0900 0.00000 428 6.3134 0.00000 429 6.3521 0.00000 430 6.4216 0.00000 431 6.4565 0.00000 432 6.5739 0.00000 433 6.6381 0.00000 434 6.6892 0.00000 435 6.7221 0.00000 436 6.7399 0.00000 437 6.7531 0.00000 438 6.7888 0.00000 439 6.8109 0.00000 440 6.8512 0.00000 441 6.9093 0.00000 442 6.9448 0.00000 443 7.0424 0.00000 444 7.0879 0.00000 445 7.2328 0.00000 446 7.3114 0.00000 447 7.8909 0.00000 448 8.3029 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -22.9817 1.00000 2 -20.6757 1.00000 3 -20.4450 1.00000 4 -18.3027 1.00000 5 -11.6215 1.00000 6 -9.5988 1.00000 7 -8.9216 1.00000 8 -8.6169 1.00000 9 -8.5390 1.00000 10 -8.3048 1.00000 11 -8.3039 1.00000 12 -8.2360 1.00000 13 -7.6083 1.00000 14 -7.4177 1.00000 15 -7.4138 1.00000 16 -7.3171 1.00000 17 -7.2872 1.00000 18 -7.1066 1.00000 19 -7.0873 1.00000 20 -7.0834 1.00000 21 -7.0750 1.00000 22 -7.0568 1.00000 23 -6.9003 1.00000 24 -6.8975 1.00000 25 -6.8449 1.00000 26 -6.7437 1.00000 27 -6.7425 1.00000 28 -6.7042 1.00000 29 -6.6752 1.00000 30 -6.6736 1.00000 31 -6.5779 1.00000 32 -6.5746 1.00000 33 -6.5516 1.00000 34 -6.5286 1.00000 35 -6.4618 1.00000 36 -6.4596 1.00000 37 -6.4508 1.00000 38 -6.3523 1.00000 39 -6.3446 1.00000 40 -6.3409 1.00000 41 -6.3159 1.00000 42 -6.3130 1.00000 43 -6.2075 1.00000 44 -6.2043 1.00000 45 -6.1889 1.00000 46 -6.1499 1.00000 47 -6.1102 1.00000 48 -6.0943 1.00000 49 -6.0276 1.00000 50 -6.0262 1.00000 51 -6.0085 1.00000 52 -6.0000 1.00000 53 -5.9861 1.00000 54 -5.9815 1.00000 55 -5.9627 1.00000 56 -5.9561 1.00000 57 -5.9440 1.00000 58 -5.9381 1.00000 59 -5.9367 1.00000 60 -5.9271 1.00000 61 -5.9242 1.00000 62 -5.9205 1.00000 63 -5.8510 1.00000 64 -5.8465 1.00000 65 -5.7726 1.00000 66 -5.7698 1.00000 67 -5.7179 1.00000 68 -5.6919 1.00000 69 -5.6757 1.00000 70 -5.6244 1.00000 71 -5.5968 1.00000 72 -5.5907 1.00000 73 -5.5821 1.00000 74 -5.5737 1.00000 75 -5.5164 1.00000 76 -5.5125 1.00000 77 -5.4028 1.00000 78 -5.3891 1.00000 79 -5.3089 1.00000 80 -5.2772 1.00000 81 -5.2317 1.00000 82 -5.2146 1.00000 83 -5.1944 1.00000 84 -5.1612 1.00000 85 -5.1584 1.00000 86 -5.1048 1.00000 87 -5.0636 1.00000 88 -5.0496 1.00000 89 -5.0417 1.00000 90 -5.0173 1.00000 91 -4.9975 1.00000 92 -4.9865 1.00000 93 -4.9669 1.00000 94 -4.9516 1.00000 95 -4.9286 1.00000 96 -4.8727 1.00000 97 -4.8630 1.00000 98 -4.8120 1.00000 99 -4.7975 1.00000 100 -4.7672 1.00000 101 -4.7588 1.00000 102 -4.7384 1.00000 103 -4.7309 1.00000 104 -4.7213 1.00000 105 -4.6981 1.00000 106 -4.6923 1.00000 107 -4.6154 1.00000 108 -4.6073 1.00000 109 -4.5822 1.00000 110 -4.5749 1.00000 111 -4.5476 1.00000 112 -4.5307 1.00000 113 -4.4946 1.00000 114 -4.4918 1.00000 115 -4.4566 1.00000 116 -4.3615 1.00000 117 -4.3585 1.00000 118 -4.3523 1.00000 119 -4.3149 1.00000 120 -4.3082 1.00000 121 -4.2453 1.00000 122 -4.2371 1.00000 123 -4.1732 1.00000 124 -4.1607 1.00000 125 -4.1516 1.00000 126 -4.1395 1.00000 127 -4.1190 1.00000 128 -4.1120 1.00000 129 -4.0707 1.00000 130 -4.0487 1.00000 131 -4.0429 1.00000 132 -4.0315 1.00000 133 -4.0285 1.00000 134 -4.0044 1.00000 135 -3.9796 1.00000 136 -3.9741 1.00000 137 -3.9647 1.00000 138 -3.9519 1.00000 139 -3.9313 1.00000 140 -3.9285 1.00000 141 -3.8992 1.00000 142 -3.8695 1.00000 143 -3.8549 1.00000 144 -3.7918 1.00000 145 -3.7553 1.00000 146 -3.7488 1.00000 147 -3.7391 1.00000 148 -3.7347 1.00000 149 -3.7331 1.00000 150 -3.7247 1.00000 151 -3.7035 1.00000 152 -3.6654 1.00000 153 -3.6546 1.00000 154 -3.6425 1.00000 155 -3.6260 1.00000 156 -3.6216 1.00000 157 -3.6109 1.00000 158 -3.5843 1.00000 159 -3.5788 1.00000 160 -3.5528 1.00000 161 -3.5467 1.00000 162 -3.5374 1.00000 163 -3.5308 1.00000 164 -3.5281 1.00000 165 -3.5084 1.00000 166 -3.4927 1.00000 167 -3.4878 1.00000 168 -3.4716 1.00000 169 -3.4396 1.00000 170 -3.4179 1.00000 171 -3.4062 1.00000 172 -3.3963 1.00000 173 -3.3904 1.00000 174 -3.3812 1.00000 175 -3.3701 1.00000 176 -3.3613 1.00000 177 -3.3506 1.00000 178 -3.3367 1.00000 179 -3.3280 1.00000 180 -3.3197 1.00000 181 -3.2693 1.00000 182 -3.2561 1.00000 183 -3.2495 1.00000 184 -3.2276 1.00000 185 -3.2205 1.00000 186 -3.2113 1.00000 187 -3.1998 1.00000 188 -3.1761 1.00000 189 -3.1738 1.00000 190 -3.1638 1.00000 191 -3.1553 1.00000 192 -3.1476 1.00000 193 -3.1453 1.00000 194 -3.1387 1.00000 195 -3.1315 1.00000 196 -3.1143 1.00000 197 -3.0677 1.00000 198 -3.0432 1.00000 199 -2.9792 1.00000 200 -2.9692 1.00000 201 -2.9627 1.00000 202 -2.8837 1.00000 203 -2.8807 1.00000 204 -2.8744 1.00000 205 -2.8616 1.00000 206 -2.8546 1.00000 207 -2.8012 1.00000 208 -2.7663 1.00000 209 -2.7577 1.00000 210 -2.7496 1.00000 211 -2.7439 1.00000 212 -2.7092 1.00000 213 -2.6564 1.00000 214 -2.5949 1.00000 215 -2.5877 1.00000 216 -2.5760 1.00000 217 -2.5719 1.00000 218 -2.5487 1.00000 219 -2.5224 1.00000 220 -2.4308 1.00000 221 -2.4194 1.00000 222 -2.4172 1.00000 223 -2.4149 1.00000 224 -2.4064 1.00000 225 -2.4053 1.00000 226 -2.3954 1.00000 227 -2.3881 1.00000 228 -2.3836 1.00000 229 -2.3752 1.00000 230 -2.3566 1.00000 231 -2.3382 1.00000 232 -2.3183 1.00000 233 -2.3022 1.00000 234 -2.2959 1.00000 235 -2.2765 1.00000 236 -2.2278 1.00000 237 -2.2118 1.00000 238 -2.1975 1.00000 239 -2.1883 1.00000 240 -2.1753 1.00000 241 -2.1425 1.00000 242 -2.1211 1.00000 243 -2.0929 1.00000 244 -2.0333 1.00000 245 -2.0207 1.00000 246 -1.9981 1.00000 247 -1.9904 1.00000 248 -1.9537 1.00000 249 -1.9432 1.00000 250 -1.9385 1.00000 251 -1.9205 1.00000 252 -1.8464 1.00000 253 -1.8410 1.00000 254 -1.8177 1.00000 255 -1.8060 1.00000 256 -1.7432 1.00000 257 -1.7410 1.00000 258 -1.6581 1.00000 259 -1.6469 1.00000 260 -1.6406 1.00000 261 -1.6152 1.00000 262 -1.6089 1.00000 263 -1.5958 1.00000 264 -1.5903 1.00000 265 -1.5492 1.00000 266 -1.5290 1.00000 267 -1.4965 1.00000 268 -1.4588 1.00000 269 -1.4438 1.00000 270 -1.4357 1.00000 271 -1.4261 1.00000 272 -1.4218 1.00000 273 -1.4149 1.00000 274 -1.3718 1.00000 275 -1.3659 1.00000 276 -1.3525 1.00000 277 -1.3438 1.00000 278 -1.3397 1.00000 279 -1.3280 1.00000 280 -1.3169 1.00000 281 -1.3030 1.00000 282 -1.2926 1.00000 283 -1.2782 1.00000 284 -1.2598 1.00000 285 -1.2441 1.00000 286 -1.2264 1.00000 287 -1.2121 1.00000 288 -1.1919 1.00000 289 -1.1677 1.00000 290 -1.1387 1.00000 291 -1.1353 1.00000 292 -1.0870 1.00000 293 -1.0789 1.00000 294 -1.0744 1.00000 295 -1.0635 1.00000 296 -1.0580 1.00000 297 -1.0423 1.00000 298 -0.9117 1.00000 299 -0.9083 1.00000 300 -0.8826 1.00000 301 -0.8643 1.00000 302 -0.8533 1.00000 303 -0.8501 1.00000 304 -0.8093 1.00000 305 -0.8031 1.00000 306 -0.7881 1.00000 307 -0.7476 1.00000 308 -0.7366 1.00000 309 -0.7148 1.00000 310 -0.6861 1.00000 311 -0.6732 1.00000 312 -0.6709 1.00000 313 -0.6513 1.00000 314 -0.6210 1.00000 315 -0.6077 1.00000 316 -0.6038 1.00000 317 -0.5580 1.00000 318 -0.5551 1.00000 319 -0.5491 1.00000 320 -0.5423 1.00000 321 -0.4948 1.00000 322 -0.4857 1.00000 323 -0.4555 1.00000 324 -0.4513 1.00000 325 -0.4337 1.00000 326 -0.4301 1.00000 327 -0.4244 1.00000 328 -0.4147 1.00001 329 -0.4069 1.00002 330 -0.3775 1.00055 331 -0.3711 1.00100 332 -0.3628 1.00208 333 -0.3599 1.00262 334 -0.3475 1.00659 335 -0.3409 1.01004 336 -0.3271 1.02076 337 -0.2478 0.55456 338 -0.2323 0.29974 339 -0.2291 0.25214 340 -0.2222 0.16031 341 -0.1750 -0.03212 342 -0.1698 -0.02791 343 -0.1624 -0.02109 344 -0.1598 -0.01877 345 -0.1569 -0.01628 346 -0.1548 -0.01461 347 -0.1283 -0.00244 348 -0.1260 -0.00202 349 0.0037 -0.00000 350 0.0244 -0.00000 351 0.0339 -0.00000 352 0.0540 -0.00000 353 0.0548 -0.00000 354 0.0875 -0.00000 355 0.0898 -0.00000 356 0.1055 -0.00000 357 0.2982 -0.00000 358 0.4168 -0.00000 359 0.4335 -0.00000 360 0.4342 -0.00000 361 0.5203 -0.00000 362 0.5586 -0.00000 363 0.6114 -0.00000 364 0.6232 -0.00000 365 0.6769 -0.00000 366 1.1223 0.00000 367 1.2630 0.00000 368 1.3704 0.00000 369 1.3851 0.00000 370 1.4544 0.00000 371 1.5504 0.00000 372 1.6519 0.00000 373 1.6819 0.00000 374 1.7404 0.00000 375 1.7439 0.00000 376 1.8505 0.00000 377 1.9272 0.00000 378 2.0638 0.00000 379 2.0694 0.00000 380 2.2456 0.00000 381 2.2560 0.00000 382 2.6811 0.00000 383 2.7369 0.00000 384 2.7572 0.00000 385 2.7746 0.00000 386 2.9284 0.00000 387 3.0217 0.00000 388 3.2810 0.00000 389 3.2917 0.00000 390 3.3023 0.00000 391 3.3422 0.00000 392 3.5907 0.00000 393 3.7707 0.00000 394 3.8321 0.00000 395 3.9362 0.00000 396 3.9975 0.00000 397 4.0621 0.00000 398 4.0715 0.00000 399 4.1264 0.00000 400 4.2406 0.00000 401 4.3250 0.00000 402 4.7660 0.00000 403 4.9964 0.00000 404 5.0243 0.00000 405 5.0304 0.00000 406 5.2164 0.00000 407 5.2472 0.00000 408 5.3752 0.00000 409 5.4027 0.00000 410 5.4259 0.00000 411 5.4646 0.00000 412 5.4885 0.00000 413 5.5622 0.00000 414 5.7121 0.00000 415 5.7212 0.00000 416 5.8035 0.00000 417 5.8308 0.00000 418 5.8976 0.00000 419 5.9124 0.00000 420 5.9319 0.00000 421 5.9480 0.00000 422 5.9537 0.00000 423 5.9708 0.00000 424 5.9802 0.00000 425 6.0343 0.00000 426 6.0552 0.00000 427 6.0800 0.00000 428 6.2739 0.00000 429 6.3646 0.00000 430 6.4459 0.00000 431 6.4740 0.00000 432 6.5848 0.00000 433 6.6460 0.00000 434 6.6843 0.00000 435 6.7070 0.00000 436 6.7366 0.00000 437 6.7624 0.00000 438 6.7785 0.00000 439 6.8086 0.00000 440 6.8323 0.00000 441 6.8907 0.00000 442 6.9194 0.00000 443 6.9641 0.00000 444 7.0535 0.00000 445 7.1426 0.00000 446 7.2259 0.00000 447 7.2659 0.00000 448 8.1855 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.9817 1.00000 2 -20.6758 1.00000 3 -20.4451 1.00000 4 -18.3027 1.00000 5 -11.6215 1.00000 6 -9.1412 1.00000 7 -9.1348 1.00000 8 -9.1279 1.00000 9 -8.6094 1.00000 10 -8.5387 1.00000 11 -7.8074 1.00000 12 -7.7948 1.00000 13 -7.7877 1.00000 14 -7.4351 1.00000 15 -7.4337 1.00000 16 -7.4315 1.00000 17 -7.2850 1.00000 18 -6.9712 1.00000 19 -6.9640 1.00000 20 -6.9602 1.00000 21 -6.9545 1.00000 22 -6.9524 1.00000 23 -6.9509 1.00000 24 -6.6918 1.00000 25 -6.6760 1.00000 26 -6.6738 1.00000 27 -6.6635 1.00000 28 -6.6607 1.00000 29 -6.6560 1.00000 30 -6.6030 1.00000 31 -6.5998 1.00000 32 -6.5965 1.00000 33 -6.5937 1.00000 34 -6.5914 1.00000 35 -6.5901 1.00000 36 -6.5368 1.00000 37 -6.4601 1.00000 38 -6.4575 1.00000 39 -6.4492 1.00000 40 -6.4476 1.00000 41 -6.4443 1.00000 42 -6.4393 1.00000 43 -6.3988 1.00000 44 -6.3958 1.00000 45 -6.3901 1.00000 46 -6.1544 1.00000 47 -6.1535 1.00000 48 -6.1501 1.00000 49 -6.1488 1.00000 50 -6.1468 1.00000 51 -6.1454 1.00000 52 -6.0318 1.00000 53 -6.0244 1.00000 54 -6.0209 1.00000 55 -5.9741 1.00000 56 -5.9600 1.00000 57 -5.9573 1.00000 58 -5.9558 1.00000 59 -5.9511 1.00000 60 -5.9488 1.00000 61 -5.7114 1.00000 62 -5.6740 1.00000 63 -5.6691 1.00000 64 -5.6661 1.00000 65 -5.6552 1.00000 66 -5.6525 1.00000 67 -5.6497 1.00000 68 -5.6465 1.00000 69 -5.6360 1.00000 70 -5.6338 1.00000 71 -5.6119 1.00000 72 -5.6086 1.00000 73 -5.5790 1.00000 74 -5.5260 1.00000 75 -5.5185 1.00000 76 -5.5113 1.00000 77 -5.5043 1.00000 78 -5.5030 1.00000 79 -5.4994 1.00000 80 -5.3976 1.00000 81 -5.3818 1.00000 82 -5.3803 1.00000 83 -5.2164 1.00000 84 -5.1674 1.00000 85 -5.1645 1.00000 86 -5.1363 1.00000 87 -5.0441 1.00000 88 -5.0380 1.00000 89 -5.0353 1.00000 90 -5.0302 1.00000 91 -5.0294 1.00000 92 -5.0188 1.00000 93 -5.0100 1.00000 94 -5.0065 1.00000 95 -5.0014 1.00000 96 -4.9952 1.00000 97 -4.9330 1.00000 98 -4.8889 1.00000 99 -4.8861 1.00000 100 -4.8824 1.00000 101 -4.7782 1.00000 102 -4.7004 1.00000 103 -4.6984 1.00000 104 -4.6849 1.00000 105 -4.6802 1.00000 106 -4.6782 1.00000 107 -4.6726 1.00000 108 -4.6528 1.00000 109 -4.5417 1.00000 110 -4.5387 1.00000 111 -4.5355 1.00000 112 -4.4255 1.00000 113 -4.4214 1.00000 114 -4.4094 1.00000 115 -4.3243 1.00000 116 -4.3209 1.00000 117 -4.3155 1.00000 118 -4.3124 1.00000 119 -4.3070 1.00000 120 -4.3037 1.00000 121 -4.2959 1.00000 122 -4.2948 1.00000 123 -4.2912 1.00000 124 -4.2872 1.00000 125 -4.2838 1.00000 126 -4.2659 1.00000 127 -4.0577 1.00000 128 -4.0202 1.00000 129 -4.0148 1.00000 130 -4.0025 1.00000 131 -3.9979 1.00000 132 -3.9826 1.00000 133 -3.9789 1.00000 134 -3.9751 1.00000 135 -3.9601 1.00000 136 -3.9258 1.00000 137 -3.9192 1.00000 138 -3.8605 1.00000 139 -3.8514 1.00000 140 -3.8469 1.00000 141 -3.8390 1.00000 142 -3.8328 1.00000 143 -3.8218 1.00000 144 -3.8117 1.00000 145 -3.7567 1.00000 146 -3.7477 1.00000 147 -3.7366 1.00000 148 -3.7318 1.00000 149 -3.7290 1.00000 150 -3.7254 1.00000 151 -3.7154 1.00000 152 -3.7000 1.00000 153 -3.6974 1.00000 154 -3.6762 1.00000 155 -3.6673 1.00000 156 -3.6614 1.00000 157 -3.6544 1.00000 158 -3.6407 1.00000 159 -3.6306 1.00000 160 -3.6074 1.00000 161 -3.5879 1.00000 162 -3.5811 1.00000 163 -3.5444 1.00000 164 -3.5309 1.00000 165 -3.5240 1.00000 166 -3.5072 1.00000 167 -3.4583 1.00000 168 -3.4510 1.00000 169 -3.4479 1.00000 170 -3.4408 1.00000 171 -3.4391 1.00000 172 -3.4332 1.00000 173 -3.4284 1.00000 174 -3.4252 1.00000 175 -3.4196 1.00000 176 -3.3970 1.00000 177 -3.3900 1.00000 178 -3.3855 1.00000 179 -3.3607 1.00000 180 -3.3523 1.00000 181 -3.3423 1.00000 182 -3.3342 1.00000 183 -3.3055 1.00000 184 -3.2969 1.00000 185 -3.2875 1.00000 186 -3.2687 1.00000 187 -3.2624 1.00000 188 -3.2310 1.00000 189 -3.2001 1.00000 190 -3.1736 1.00000 191 -3.1318 1.00000 192 -3.1239 1.00000 193 -3.1193 1.00000 194 -3.1118 1.00000 195 -3.0980 1.00000 196 -3.0180 1.00000 197 -3.0074 1.00000 198 -3.0046 1.00000 199 -2.9903 1.00000 200 -2.9806 1.00000 201 -2.9506 1.00000 202 -2.9305 1.00000 203 -2.9272 1.00000 204 -2.8494 1.00000 205 -2.8404 1.00000 206 -2.8227 1.00000 207 -2.8159 1.00000 208 -2.7300 1.00000 209 -2.7120 1.00000 210 -2.6978 1.00000 211 -2.6778 1.00000 212 -2.4641 1.00000 213 -2.4517 1.00000 214 -2.4351 1.00000 215 -2.3857 1.00000 216 -2.3667 1.00000 217 -2.3645 1.00000 218 -2.3585 1.00000 219 -2.3559 1.00000 220 -2.3536 1.00000 221 -2.3411 1.00000 222 -2.3227 1.00000 223 -2.3164 1.00000 224 -2.2979 1.00000 225 -2.2725 1.00000 226 -2.2631 1.00000 227 -2.2581 1.00000 228 -2.2299 1.00000 229 -2.2220 1.00000 230 -2.2083 1.00000 231 -2.2036 1.00000 232 -2.2018 1.00000 233 -2.1984 1.00000 234 -2.1818 1.00000 235 -2.1762 1.00000 236 -2.1614 1.00000 237 -2.1411 1.00000 238 -2.0940 1.00000 239 -2.0884 1.00000 240 -2.0809 1.00000 241 -2.0779 1.00000 242 -2.0688 1.00000 243 -2.0651 1.00000 244 -2.0499 1.00000 245 -2.0149 1.00000 246 -1.9720 1.00000 247 -1.9471 1.00000 248 -1.9449 1.00000 249 -1.9352 1.00000 250 -1.9308 1.00000 251 -1.9238 1.00000 252 -1.9150 1.00000 253 -1.9078 1.00000 254 -1.8941 1.00000 255 -1.8886 1.00000 256 -1.8832 1.00000 257 -1.8432 1.00000 258 -1.8419 1.00000 259 -1.8384 1.00000 260 -1.7917 1.00000 261 -1.6163 1.00000 262 -1.6030 1.00000 263 -1.5366 1.00000 264 -1.5086 1.00000 265 -1.4977 1.00000 266 -1.4869 1.00000 267 -1.4604 1.00000 268 -1.4376 1.00000 269 -1.4326 1.00000 270 -1.4309 1.00000 271 -1.4284 1.00000 272 -1.4066 1.00000 273 -1.4014 1.00000 274 -1.3294 1.00000 275 -1.3224 1.00000 276 -1.3102 1.00000 277 -1.2268 1.00000 278 -1.2241 1.00000 279 -1.2235 1.00000 280 -1.2193 1.00000 281 -1.2175 1.00000 282 -1.2142 1.00000 283 -1.2011 1.00000 284 -1.1861 1.00000 285 -1.1604 1.00000 286 -1.0936 1.00000 287 -1.0865 1.00000 288 -1.0674 1.00000 289 -1.0668 1.00000 290 -1.0615 1.00000 291 -1.0585 1.00000 292 -1.0555 1.00000 293 -1.0497 1.00000 294 -1.0460 1.00000 295 -1.0400 1.00000 296 -1.0363 1.00000 297 -1.0240 1.00000 298 -1.0203 1.00000 299 -1.0150 1.00000 300 -1.0067 1.00000 301 -0.9513 1.00000 302 -0.9454 1.00000 303 -0.9059 1.00000 304 -0.8453 1.00000 305 -0.7718 1.00000 306 -0.7648 1.00000 307 -0.7617 1.00000 308 -0.7532 1.00000 309 -0.7486 1.00000 310 -0.7375 1.00000 311 -0.6538 1.00000 312 -0.6503 1.00000 313 -0.6468 1.00000 314 -0.5777 1.00000 315 -0.5749 1.00000 316 -0.5734 1.00000 317 -0.5709 1.00000 318 -0.5660 1.00000 319 -0.5545 1.00000 320 -0.5420 1.00000 321 -0.5340 1.00000 322 -0.5287 1.00000 323 -0.4841 1.00000 324 -0.4737 1.00000 325 -0.4720 1.00000 326 -0.4684 1.00000 327 -0.4658 1.00000 328 -0.4647 1.00000 329 -0.4290 1.00000 330 -0.4242 1.00000 331 -0.4212 1.00000 332 -0.4144 1.00001 333 -0.4120 1.00001 334 -0.4111 1.00001 335 -0.4066 1.00002 336 -0.4032 1.00003 337 -0.3984 1.00006 338 -0.3939 1.00010 339 -0.3885 1.00018 340 -0.3770 1.00058 341 -0.3708 1.00103 342 -0.3515 1.00497 343 -0.3025 1.03472 344 -0.1348 -0.00406 345 -0.1304 -0.00290 346 -0.1252 -0.00190 347 -0.1219 -0.00142 348 -0.1158 -0.00082 349 -0.1103 -0.00049 350 -0.0792 -0.00002 351 -0.0743 -0.00001 352 -0.0718 -0.00001 353 0.2074 -0.00000 354 0.2089 -0.00000 355 0.2181 -0.00000 356 0.2209 -0.00000 357 0.2243 -0.00000 358 0.2280 -0.00000 359 0.4337 -0.00000 360 0.4406 -0.00000 361 0.4475 -0.00000 362 0.4515 -0.00000 363 0.4541 -0.00000 364 0.4570 -0.00000 365 0.5502 -0.00000 366 0.5698 -0.00000 367 0.6024 -0.00000 368 0.9727 -0.00000 369 0.9781 -0.00000 370 1.0512 -0.00000 371 1.1548 0.00000 372 1.4742 0.00000 373 1.4892 0.00000 374 1.4966 0.00000 375 1.5089 0.00000 376 1.5542 0.00000 377 1.5863 0.00000 378 2.4455 0.00000 379 2.5524 0.00000 380 2.5948 0.00000 381 2.6535 0.00000 382 2.6761 0.00000 383 2.7498 0.00000 384 3.0538 0.00000 385 3.0621 0.00000 386 3.0683 0.00000 387 3.4692 0.00000 388 3.5324 0.00000 389 3.5427 0.00000 390 3.5951 0.00000 391 3.7445 0.00000 392 3.7688 0.00000 393 3.7835 0.00000 394 3.7983 0.00000 395 3.8291 0.00000 396 3.9690 0.00000 397 4.0014 0.00000 398 4.0327 0.00000 399 4.1935 0.00000 400 4.4043 0.00000 401 4.4201 0.00000 402 4.4533 0.00000 403 4.6560 0.00000 404 4.7042 0.00000 405 4.7146 0.00000 406 4.7435 0.00000 407 5.0648 0.00000 408 5.3195 0.00000 409 5.3401 0.00000 410 5.3718 0.00000 411 5.4589 0.00000 412 5.4920 0.00000 413 5.5457 0.00000 414 5.7365 0.00000 415 5.7530 0.00000 416 5.7738 0.00000 417 5.8094 0.00000 418 5.8316 0.00000 419 5.8562 0.00000 420 5.9755 0.00000 421 6.0026 0.00000 422 6.0277 0.00000 423 6.0808 0.00000 424 6.2445 0.00000 425 6.2583 0.00000 426 6.3426 0.00000 427 6.4068 0.00000 428 6.4157 0.00000 429 6.4368 0.00000 430 6.4538 0.00000 431 6.4826 0.00000 432 6.5059 0.00000 433 6.5398 0.00000 434 6.6023 0.00000 435 6.6147 0.00000 436 6.6314 0.00000 437 6.6839 0.00000 438 6.7913 0.00000 439 6.9460 0.00000 440 6.9633 0.00000 441 6.9837 0.00000 442 7.2244 0.00000 443 7.3446 0.00000 444 7.5082 0.00000 445 7.6889 0.00000 446 7.7892 0.00000 447 7.8424 0.00000 448 9.2598 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 -6.702 0.000 0.000 -0.012 -0.000 -6.799 0.000 0.000 0.000 -6.583 -0.001 -0.000 -0.011 0.000 -6.683 -0.001 0.000 -0.001 -6.576 0.000 0.000 0.000 -0.001 -6.676 -0.012 -0.000 0.000 -6.585 0.000 -0.012 -0.000 0.000 -0.000 -0.011 0.000 0.000 -6.702 -0.000 -0.010 0.000 -6.799 0.000 0.000 -0.012 -0.000 -6.880 0.000 0.000 0.000 -6.683 -0.001 -0.000 -0.010 0.000 -6.767 -0.001 0.000 -0.001 -6.676 0.000 0.000 0.000 -0.001 -6.761 -0.012 -0.000 0.000 -6.685 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.799 -0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 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 -6.702 0.000 0.000 -0.012 -0.000 -6.799 0.000 0.000 0.000 -6.583 -0.001 -0.000 -0.011 0.000 -6.683 -0.001 0.000 -0.001 -6.576 0.000 0.000 0.000 -0.001 -6.676 -0.012 -0.000 0.000 -6.585 0.000 -0.012 -0.000 0.000 -0.000 -0.011 0.000 0.000 -6.702 -0.000 -0.010 0.000 -6.799 0.000 0.000 -0.012 -0.000 -6.880 0.000 0.000 0.000 -6.683 -0.001 -0.000 -0.010 0.000 -6.767 -0.001 0.000 -0.001 -6.676 0.000 0.000 0.000 -0.001 -6.761 -0.012 -0.000 0.000 -6.685 0.000 -0.012 -0.000 0.000 -0.000 -0.010 0.000 0.000 -6.799 -0.000 -0.010 0.000 0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036 0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 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 3.142 -0.001 0.004 -0.229 -0.002 -2.110 0.001 -0.002 0.049 0.001 0.000 0.000 0.000 -0.000 -0.051 0.000 -0.001 4.052 -0.016 0.000 -0.222 0.001 -2.232 0.007 0.001 0.054 -0.010 0.003 -0.263 -0.001 -0.001 0.015 0.004 -0.016 4.324 0.007 -0.013 -0.002 0.007 -2.747 -0.004 0.009 0.862 -0.143 -0.001 -0.324 -0.000 0.000 -0.229 0.000 0.007 4.012 0.001 0.057 0.001 -0.004 -2.211 0.000 0.004 -0.001 -0.000 0.000 -0.264 -0.000 -0.002 -0.222 -0.013 0.001 3.144 0.001 0.045 0.009 0.000 -2.115 -0.006 0.001 -0.050 0.001 0.001 0.003 -2.110 0.001 -0.002 0.057 0.001 2.709 -0.001 0.001 0.072 -0.001 -0.001 0.000 -0.000 0.000 0.050 0.000 0.001 -2.232 0.007 0.001 0.045 -0.001 2.246 -0.001 -0.002 0.073 0.007 -0.001 0.249 0.002 0.001 -0.017 -0.002 0.007 -2.747 -0.004 0.009 0.001 -0.001 2.944 0.002 -0.006 -0.749 0.099 0.001 0.378 0.000 0.000 0.049 0.001 -0.004 -2.211 0.000 0.072 -0.002 0.002 2.239 -0.001 -0.003 0.001 0.000 -0.000 0.251 -0.000 0.001 0.054 0.009 0.000 -2.115 -0.001 0.073 -0.006 -0.001 2.716 0.005 -0.000 0.049 -0.000 -0.001 -0.003 0.000 -0.010 0.862 0.004 -0.006 -0.001 0.007 -0.749 -0.003 0.005 2.316 -0.469 0.002 0.188 -0.001 -0.000 0.000 0.003 -0.143 -0.001 0.001 0.000 -0.001 0.099 0.001 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.263 -0.001 -0.000 -0.050 -0.000 0.249 0.001 0.000 0.049 0.002 -0.000 0.279 0.000 0.000 -0.014 -0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000 -0.051 -0.001 -0.000 -0.264 0.001 0.050 0.001 0.000 0.251 -0.001 -0.001 0.000 0.000 -0.000 0.280 -0.000 0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 -0.000 0.001 -0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 -0.000 0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.73555 E6 (eV) : -19.9586 E8 (eV) : -17.7769 % E8 : 47.11 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 389003.85460388303.65766************ -451.14751 -175.90239 15.88195 Hartree399244.39449398711.51436************ -286.30805 -169.51556 43.16710 E(xc) -2989.51754 -2990.06666 -3007.83021 -0.66751 -0.15585 -0.13328 Local ************************806315.45757 716.11897 349.53796 -65.40582 n-local 308.56858 305.12343 243.75130 -0.13901 2.53631 0.87137 augment 3335.79779 3337.91166 3449.53738 0.68696 -1.18605 -0.28927 Kinetic 9855.51198 9867.91429 10142.07056 21.58645 -5.86331 5.74136 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67701 -39.60712 -26.35362 0.00610 -0.02281 0.06228 ------------------------------------------------------------------------------------- Total -71.02910 -64.90413 -8.33706 0.13640 -0.57169 -0.10432 in kB -36.79713 -33.62404 -4.31907 0.07066 -0.29617 -0.05404 external pressure = -24.91 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 ----------------------------------------------------------------------------------------------- -.490E+00 0.352E+00 0.287E+04 0.479E+00 -.314E+00 -.287E+04 0.158E-01 -.419E-01 -.102E+01 -.671E-03 0.124E-03 -.301E-01 0.407E+00 -.534E+00 0.287E+04 -.395E+00 0.535E+00 -.287E+04 -.645E-02 -.278E-02 -.980E+00 0.306E-04 0.324E-03 -.299E-01 0.380E+00 -.383E+00 0.287E+04 -.348E+00 0.396E+00 -.287E+04 -.343E-01 -.164E-01 -.103E+01 0.133E-03 -.136E-03 -.300E-01 0.131E+01 -.150E+01 0.287E+04 -.130E+01 0.151E+01 -.287E+04 -.133E-01 -.470E-02 -.103E+01 -.284E-04 0.480E-03 -.307E-01 0.723E+00 0.164E+01 0.287E+04 -.733E+00 -.162E+01 -.287E+04 0.165E-01 -.289E-01 -.104E+01 -.651E-03 -.752E-03 -.306E-01 0.669E+00 0.124E+01 0.287E+04 -.658E+00 -.121E+01 -.287E+04 -.996E-02 -.260E-01 -.109E+01 -.346E-03 -.195E-04 -.311E-01 -.452E+00 0.222E+01 0.287E+04 0.462E+00 -.218E+01 -.287E+04 -.116E-01 -.414E-01 -.106E+01 -.181E-03 -.557E-03 -.303E-01 0.145E+01 0.261E+00 0.287E+04 -.145E+01 -.265E+00 -.287E+04 -.102E-01 0.107E-01 -.104E+01 -.132E-03 -.515E-03 -.307E-01 -.362E+00 -.187E+01 0.287E+04 0.358E+00 0.187E+01 -.286E+04 0.700E-02 -.639E-02 -.102E+01 0.351E-03 0.715E-03 -.311E-01 -.316E+00 -.106E+01 0.287E+04 0.285E+00 0.107E+01 -.287E+04 0.355E-01 -.189E-01 -.103E+01 0.251E-03 0.290E-03 -.304E-01 -.152E+01 -.888E+00 0.287E+04 0.150E+01 0.881E+00 -.287E+04 0.267E-01 0.584E-02 -.987E+00 -.356E-03 0.641E-03 -.304E-01 0.305E+00 -.138E+01 0.288E+04 -.308E+00 0.140E+01 -.288E+04 0.430E-02 -.316E-01 -.102E+01 0.283E-03 0.371E-04 -.303E-01 -.143E+01 0.906E+00 0.287E+04 0.142E+01 -.918E+00 -.287E+04 0.331E-02 0.137E-01 -.106E+01 0.439E-03 0.237E-03 -.309E-01 -.733E+00 0.119E+01 0.287E+04 0.741E+00 -.117E+01 -.287E+04 -.116E-01 -.171E-01 -.105E+01 0.350E-03 -.168E-03 -.303E-01 -.693E+00 0.574E+00 0.287E+04 0.692E+00 -.582E+00 -.287E+04 0.422E-02 0.765E-02 -.993E+00 0.386E-04 -.329E-03 -.307E-01 0.582E+00 0.663E+00 0.288E+04 -.586E+00 -.646E+00 -.288E+04 0.797E-02 -.164E-01 -.105E+01 0.487E-03 -.351E-03 -.306E-01 0.368E+00 -.200E+01 0.106E+04 -.375E+00 0.202E+01 -.106E+04 0.869E-02 -.213E-01 -.366E+00 -.852E-03 0.180E-03 -.101E+00 -.169E+01 0.405E+00 0.107E+04 0.169E+01 -.370E+00 -.107E+04 -.234E-02 -.342E-01 -.433E+00 -.110E-02 0.177E-03 -.101E+00 -.238E+01 -.259E+01 0.107E+04 0.239E+01 0.263E+01 -.107E+04 -.880E-02 -.323E-01 -.365E+00 -.200E-03 -.214E-03 -.101E+00 0.326E+01 0.577E+00 0.108E+04 -.326E+01 -.538E+00 -.107E+04 0.489E-02 -.349E-01 -.310E+00 -.921E-04 0.313E-03 -.101E+00 -.165E+00 0.126E+01 0.106E+04 0.164E+00 -.127E+01 -.106E+04 -.529E-02 0.856E-02 -.372E+00 -.309E-03 -.589E-03 -.102E+00 0.259E+01 0.388E+01 0.106E+04 -.255E+01 -.388E+01 -.106E+04 -.518E-01 0.152E-02 -.399E+00 0.465E-03 -.367E-03 -.102E+00 0.433E+00 -.155E+01 0.107E+04 -.405E+00 0.157E+01 -.106E+04 -.297E-01 -.123E-01 -.356E+00 0.500E-03 -.842E-03 -.102E+00 0.112E+01 0.236E+01 0.106E+04 -.105E+01 -.236E+01 -.106E+04 -.622E-01 0.178E-02 -.438E+00 -.740E-03 -.229E-04 -.102E+00 -.324E+01 0.362E+00 0.107E+04 0.321E+01 -.316E+00 -.107E+04 0.196E-01 -.375E-01 -.396E+00 0.242E-03 0.340E-03 -.101E+00 -.536E+00 -.537E+01 0.107E+04 0.538E+00 0.538E+01 -.107E+04 0.205E-02 -.143E-02 -.335E+00 0.761E-03 -.676E-03 -.101E+00 0.162E+01 0.735E+00 0.108E+04 -.162E+01 -.739E+00 -.108E+04 -.760E-02 0.154E-01 -.312E+00 0.947E-03 0.336E-03 -.101E+00 0.238E+01 -.475E+01 0.107E+04 -.238E+01 0.474E+01 -.107E+04 0.119E-01 -.246E-02 -.345E+00 0.285E-03 -.137E-03 -.102E+00 -.259E+01 0.359E+01 0.106E+04 0.258E+01 -.359E+01 -.106E+04 0.104E-01 0.571E-02 -.397E+00 -.521E-04 0.804E-03 -.102E+00 -.228E+00 0.426E+00 0.106E+04 0.204E+00 -.447E+00 -.106E+04 0.303E-01 0.229E-01 -.420E+00 -.258E-03 0.129E-03 -.102E+00 -.699E+00 0.519E+01 0.107E+04 0.651E+00 -.520E+01 -.106E+04 0.422E-01 0.163E-02 -.416E+00 0.333E-03 0.416E-03 -.102E+00 0.772E-01 -.244E+01 0.105E+04 -.722E-01 0.234E+01 -.105E+04 -.166E-02 0.908E-01 -.503E+00 0.643E-04 0.983E-04 -.103E+00 0.901E+01 0.168E+02 -.747E+03 -.897E+01 -.168E+02 0.746E+03 -.657E-01 -.774E-03 0.251E+00 0.123E-02 0.121E-02 -.103E+00 0.138E+02 -.500E+01 -.733E+03 -.138E+02 0.500E+01 0.732E+03 0.307E-01 0.131E-01 0.375E+00 0.151E-03 -.208E-04 -.104E+00 0.854E+01 0.920E+01 -.764E+03 -.857E+01 -.920E+01 0.763E+03 0.588E-01 -.111E-02 0.398E+00 -.613E-03 0.104E-02 -.103E+00 0.246E+01 -.394E+01 -.764E+03 -.248E+01 0.391E+01 0.764E+03 0.263E-01 0.382E-01 0.423E+00 -.129E-02 0.192E-03 -.102E+00 0.267E+01 0.132E+02 -.779E+03 -.265E+01 -.132E+02 0.779E+03 -.182E-01 0.127E-01 0.363E+00 0.249E-04 -.217E-04 -.103E+00 -.402E+01 -.574E+01 -.781E+03 0.401E+01 0.573E+01 0.781E+03 0.101E-01 0.100E-01 0.403E+00 -.584E-03 -.151E-02 -.103E+00 0.226E+01 0.589E+01 -.781E+03 -.226E+01 -.590E+01 0.781E+03 0.487E-03 0.152E-01 0.390E+00 0.353E-03 -.963E-03 -.103E+00 0.699E+01 -.584E+01 -.773E+03 -.697E+01 0.591E+01 0.773E+03 -.216E-01 -.777E-01 0.405E+00 -.857E-03 -.863E-03 -.103E+00 -.151E+02 -.701E+01 -.747E+03 0.151E+02 0.699E+01 0.747E+03 -.179E-01 0.264E-01 0.357E+00 -.576E-03 -.112E-04 -.102E+00 -.760E+01 0.135E+02 -.743E+03 0.769E+01 -.135E+02 0.743E+03 -.108E+00 0.268E-01 0.462E+00 0.345E-03 0.199E-02 -.102E+00 -.200E+01 -.739E+01 -.720E+03 0.197E+01 0.740E+01 0.720E+03 0.245E-01 -.199E-01 0.301E+00 0.172E-02 -.467E-03 -.103E+00 -.890E+01 0.514E+01 -.771E+03 0.889E+01 -.521E+01 0.771E+03 -.506E-02 0.941E-01 0.399E+00 -.991E-03 0.188E-02 -.102E+00 -.652E+01 -.153E+02 -.755E+03 0.652E+01 0.154E+02 0.755E+03 0.543E-02 -.799E-01 0.410E+00 0.845E-03 -.220E-02 -.103E+00 -.190E+01 -.113E+01 -.786E+03 0.188E+01 0.114E+01 0.786E+03 0.232E-01 -.134E-01 0.373E+00 0.129E-03 0.414E-06 -.103E+00 0.381E+01 -.184E+02 -.774E+03 -.382E+01 0.183E+02 0.774E+03 0.394E-02 0.957E-01 0.191E+00 0.593E-03 -.116E-02 -.103E+00 -.288E+01 0.594E+01 -.783E+03 0.289E+01 -.594E+01 0.783E+03 -.188E-01 -.427E-02 0.369E+00 -.514E-03 0.886E-03 -.103E+00 0.936E+01 0.561E+02 -.243E+04 -.931E+01 -.567E+02 0.243E+04 -.157E-01 0.522E+00 0.135E+01 0.187E-02 0.740E-03 -.348E-01 0.243E+02 0.566E+02 -.261E+04 -.243E+02 -.567E+02 0.260E+04 0.152E-01 0.208E+00 0.974E+00 0.436E-03 0.112E-03 -.320E-01 0.648E+02 0.555E+02 -.250E+04 -.653E+02 -.564E+02 0.250E+04 0.573E+00 0.863E+00 0.224E+01 -.679E-03 0.147E-03 -.341E-01 -.931E+01 0.632E+02 -.258E+04 0.934E+01 -.633E+02 0.258E+04 -.234E-01 0.110E+00 0.836E+00 0.240E-03 0.110E-02 -.321E-01 0.200E+02 -.789E+02 -.246E+04 -.197E+02 0.797E+02 0.245E+04 -.348E+00 -.889E+00 0.236E+01 0.104E-02 -.416E-03 -.338E-01 0.122E+02 -.244E+02 -.262E+04 -.123E+02 0.245E+02 0.262E+04 0.676E-01 -.883E-01 0.892E+00 -.722E-03 -.117E-04 -.314E-01 0.513E+02 -.272E+02 -.257E+04 -.517E+02 0.274E+02 0.256E+04 0.401E+00 -.236E+00 0.125E+01 -.177E-02 -.336E-03 -.339E-01 0.835E+01 0.642E+01 -.264E+04 -.837E+01 -.640E+01 0.264E+04 0.201E-01 -.216E-01 0.971E+00 -.233E-03 -.125E-02 -.320E-01 0.106E+02 0.168E+02 -.264E+04 -.107E+02 -.169E+02 0.264E+04 0.520E-01 0.117E+00 0.966E+00 -.514E-03 0.356E-03 -.313E-01 -.192E+01 0.119E+02 -.261E+04 0.181E+01 -.119E+02 0.261E+04 0.999E-01 0.185E-01 0.988E+00 -.131E-02 0.111E-02 -.323E-01 -.262E+02 0.185E+02 -.263E+04 0.262E+02 -.185E+02 0.263E+04 -.759E-03 0.516E-01 0.931E+00 -.162E-03 0.152E-02 -.313E-01 -.725E+02 0.222E+02 -.252E+04 0.726E+02 -.224E+02 0.252E+04 -.280E+00 0.178E+00 0.680E+00 0.104E-03 0.154E-02 -.334E-01 -.135E+02 -.236E+02 -.263E+04 0.136E+02 0.236E+02 0.263E+04 -.437E-01 -.549E-01 0.982E+00 -.493E-04 -.184E-02 -.322E-01 -.419E+02 -.771E+02 -.246E+04 0.421E+02 0.770E+02 0.246E+04 -.316E+00 -.773E-01 0.500E+00 0.136E-02 -.112E-02 -.355E-01 -.660E+01 -.512E+02 -.262E+04 0.666E+01 0.514E+02 0.262E+04 -.564E-01 -.175E+00 0.987E+00 0.997E-03 -.589E-03 -.317E-01 -.358E+02 -.286E+02 -.261E+04 0.359E+02 0.287E+02 0.261E+04 -.473E-01 -.521E-01 0.998E+00 -.649E-03 -.109E-02 -.328E-01 -.130E+02 0.346E+02 -.243E+03 0.129E+02 -.342E+02 0.244E+03 0.344E+00 -.585E-01 0.225E+01 0.123E-03 -.113E-03 0.247E-02 -.345E+02 -.230E+02 -.248E+03 0.363E+02 0.239E+02 0.246E+03 -.149E+01 -.657E+00 0.440E+01 0.194E-03 -.140E-04 0.182E-02 -.294E+02 0.369E+02 -.311E+03 0.357E+02 -.402E+02 0.315E+03 -.634E+01 0.373E+01 -.289E+01 0.247E-03 -.215E-03 0.278E-02 0.216E+02 -.914E+02 -.331E+03 -.218E+02 0.988E+02 0.334E+03 0.289E+00 -.762E+01 -.284E+01 -.125E-03 0.487E-03 0.295E-02 -.675E+02 -.167E+03 -.167E+04 0.508E+02 0.171E+03 0.168E+04 0.162E+02 -.277E+01 -.124E+02 0.851E-03 0.188E-03 0.150E-01 0.167E+03 -.576E+01 -.181E+04 -.196E+03 -.145E+02 0.179E+04 0.294E+02 0.204E+02 0.221E+02 -.739E-03 -.223E-03 0.164E-01 -.222E+03 0.246E+03 -.163E+04 0.251E+03 -.273E+03 0.162E+04 -.301E+02 0.238E+02 0.199E+01 0.109E-02 -.890E-03 0.170E-01 0.251E+03 -.465E+01 -.166E+04 -.291E+03 0.114E+02 0.166E+04 0.427E+02 -.856E+01 0.433E+00 -.910E-03 -.520E-04 0.189E-01 -.113E+03 -.488E+02 -.177E+04 0.116E+03 0.555E+02 0.178E+04 -.545E+01 -.380E+01 -.159E+02 0.812E-03 -.198E-03 0.189E-01 ----------------------------------------------------------------------------------------------- -.455E+02 -.249E+02 0.587E+01 -.426E-13 0.469E-12 -.705E-11 0.455E+02 0.249E+02 -.170E+01 0.146E-02 -.111E-02 -.419E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00097 6.36636 0.02069 0.003453 -0.003660 -0.003474 9.61774 8.76692 0.01575 0.006356 -0.001478 0.005270 8.23210 6.36723 0.02268 -0.001703 -0.003506 -0.020302 6.84408 8.76715 0.02867 -0.000393 -0.001711 -0.008244 12.38558 3.96477 0.02170 0.006269 -0.002730 -0.005300 11.00308 1.56234 0.03103 0.000829 0.000440 -0.000529 9.61749 3.96486 0.02484 -0.001603 -0.003028 -0.013104 2.68818 1.56455 0.02038 -0.002234 0.006293 -0.000691 15.15921 8.76665 0.03268 0.003453 -0.001868 -0.000424 13.77103 6.36788 0.01760 0.004159 -0.002389 -0.004481 12.38629 8.76616 0.02268 0.002643 -0.000151 0.007814 5.45831 6.36712 0.01867 0.001915 -0.006346 -0.012391 8.23033 1.56235 0.02733 0.000860 0.002187 -0.002001 6.84663 3.96359 0.02196 -0.003225 0.000639 -0.005076 5.45926 1.56315 0.02590 0.003144 -0.000251 -0.005399 4.07244 3.96394 0.01756 0.004088 0.000564 -0.015435 12.38677 7.16132 2.31805 0.000949 -0.003010 -0.001682 11.00288 4.75736 2.31955 -0.004704 0.001187 -0.007713 9.61808 7.16408 2.31545 -0.005927 0.005130 -0.002923 13.77190 4.75976 2.30660 0.012183 0.003812 0.009349 11.00297 9.56058 2.32331 -0.006133 -0.001613 0.006953 4.07631 2.36072 2.31944 -0.005782 -0.004776 -0.019414 8.23447 9.56511 2.31548 -0.000394 0.002146 -0.004428 12.39142 2.35602 2.32145 0.005960 0.004038 0.002792 8.23193 4.75953 2.31422 -0.002142 0.009200 -0.008106 6.84249 7.16076 2.31571 0.004377 0.004445 0.000625 5.45828 4.75768 2.30724 -0.004784 0.010794 0.009254 15.15930 7.15909 2.31824 0.006615 -0.006142 0.003883 9.61871 2.35456 2.32258 0.000868 0.000742 -0.002438 13.77207 9.56018 2.32745 0.005608 0.000888 -0.002567 6.84538 2.35857 2.32268 -0.005851 -0.004368 -0.007807 16.54626 9.55423 2.33623 0.003474 -0.008485 0.003980 5.46171 3.15124 4.57537 -0.026503 -0.001074 -0.053305 4.06714 5.55111 4.55395 0.014444 0.005382 -0.006182 2.68024 3.15052 4.57101 0.022449 0.008099 0.004843 12.38278 5.54982 4.56982 0.000393 0.002098 -0.016184 6.84538 0.75502 4.58800 0.005899 0.006140 -0.016438 11.00107 7.95589 4.58264 0.001650 0.000701 -0.018821 4.07209 0.75808 4.58289 -0.001490 -0.004335 -0.019267 13.77323 7.96179 4.57795 -0.002999 -0.011131 -0.005862 9.62142 5.55229 4.56843 -0.008730 -0.000092 -0.017741 8.24163 3.14917 4.57143 -0.014782 0.014218 0.006853 6.84448 5.55538 4.55716 -0.003649 -0.013234 0.017636 11.00502 3.14335 4.58104 -0.020576 0.025965 -0.006278 8.22964 7.97127 4.56452 0.005157 -0.023446 -0.004505 1.29879 0.75365 4.58852 0.001196 -0.006625 -0.021155 5.45850 7.94922 4.59515 -0.000505 -0.019356 -0.002317 9.61868 0.75050 4.59264 -0.008329 0.003771 -0.014487 6.84698 3.93425 6.84112 0.039595 0.006782 0.087724 5.45309 1.54002 6.88612 0.018848 0.030277 -0.018931 4.04641 3.93573 6.83804 0.051186 -0.001721 0.002542 8.23037 1.54387 6.88918 -0.004582 0.035648 0.036720 5.45418 6.34621 6.85403 -0.026615 -0.054483 0.069898 15.15243 8.75227 6.89417 0.001176 0.001362 -0.009043 13.75290 6.35675 6.84102 -0.007472 0.003870 0.004799 12.38356 8.75294 6.88779 -0.002908 0.005644 -0.012925 2.67779 1.54353 6.88586 0.004303 -0.004604 -0.015437 12.37758 3.94783 6.87887 -0.008093 0.001943 -0.017796 10.99833 1.54636 6.89575 -0.007938 0.009391 -0.026208 9.62654 3.94682 6.87527 -0.110222 -0.011437 0.129573 9.61593 8.75655 6.88306 -0.005553 -0.008775 -0.029261 8.24592 6.37190 6.82432 -0.063061 -0.164711 0.272165 6.84560 8.75637 6.88921 0.000950 -0.006476 -0.034613 11.00095 6.35377 6.88179 0.009862 -0.001465 -0.043655 8.35372 3.56912 9.46064 0.198299 0.356207 2.853932 8.14682 5.34901 8.71384 0.305423 0.251046 1.802261 5.53742 4.84404 9.58597 -0.005423 0.445441 0.205657 4.72258 6.20261 9.56820 0.100062 -0.281322 0.115227 7.76169 5.17862 9.70803 -0.512360 0.917391 -2.486328 4.73415 5.28907 9.21508 -0.086696 0.164456 -0.244946 8.65241 3.40509 10.71882 -0.098429 -2.777349 -1.877460 6.26838 4.60696 11.37616 2.639629 -1.817786 0.969571 7.77949 4.40579 11.46106 -2.425932 2.916604 -1.456244 ----------------------------------------------------------------------------------- total drift: -0.000325 0.000205 -0.012149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.0320328604 eV energy without entropy= -452.0309710237 energy(sigma->0) = -452.03167891 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.201 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 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.790 11 0.375 0.214 7.201 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.274 7.196 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.838 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.838 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.192 7.831 48 0.365 0.273 7.199 7.837 49 0.372 0.215 7.216 7.802 50 0.375 0.214 7.205 7.793 51 0.367 0.212 7.210 7.789 52 0.375 0.215 7.202 7.793 53 0.361 0.215 7.204 7.781 54 0.374 0.213 7.207 7.794 55 0.376 0.215 7.209 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.215 7.203 7.793 58 0.376 0.214 7.204 7.794 59 0.375 0.214 7.202 7.791 60 0.375 0.218 7.206 7.799 61 0.376 0.215 7.202 7.793 62 0.381 0.227 7.210 7.817 63 0.374 0.213 7.206 7.792 64 0.375 0.214 7.204 7.793 65 0.766 0.319 0.153 1.238 66 1.046 0.585 0.268 1.900 67 1.138 0.644 0.344 2.126 68 1.169 0.618 0.346 2.133 69 0.153 0.624 0.000 0.776 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.779 72 0.156 0.616 0.000 0.772 73 0.528 0.659 0.090 1.277 -------------------------------------------------- tot 28.94 20.94 462.04 511.91 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): 5616.827 User time (sec): 4531.603 System time (sec): 1085.224 Elapsed time (sec): 5627.969 Maximum memory used (kb): 203508. Average memory used (kb): N/A Minor page faults: 530406 Major page faults: 8 Voluntary context switches: 3461