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 2024.10.02 03:03:47 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 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 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 2.77 27 2.80 26 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 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 24 2.77 25 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.76 41 2.76 42 2.77 31 2.77 18 2.77 26 2.77 27 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 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 53 2.80 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 62 2.77 42 2.77 38 2.77 44 2.78 43 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 2.77 48 2.77 49 2.77 37 2.77 41 2.77 25 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 62 2.79 45 2.79 49 2.79 53 2.80 44 0.829 0.328 0.157- 29 2.76 46 2.76 24 2.76 35 2.77 42 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 2.75 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 53 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 42 2.77 44 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 49 2.79 55 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 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 2.81 58 0.911 0.411 0.237- 60 2.76 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 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 66 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 2.17 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 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.533 0.413 0.327- 69 1.02 71 1.60 66 1.65 73 2.05 66 0.463 0.567 0.302- 69 1.00 65 1.65 62 2.17 60 2.78 67 0.245 0.509 0.331- 70 0.98 68 1.56 68 0.101 0.645 0.330- 70 0.97 67 1.56 69 0.446 0.509 0.325- 66 1.00 65 1.02 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.597 0.339 0.375- 65 1.60 72 0.347 0.459 0.398- 73 0.474 0.467 0.394- 65 2.05 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 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660871730 0.662966740 0.000620390 0.411080490 0.913012420 0.000550150 0.410999640 0.663073990 0.000576400 0.160834170 0.913045120 0.000862430 0.910866490 0.412891060 0.000666060 0.911149370 0.162711310 0.001042590 0.661070850 0.412863670 0.000689660 0.160997260 0.163036790 0.000682240 0.910938560 0.912990200 0.001059430 0.910666560 0.663139620 0.000548190 0.660851100 0.912952430 0.000799160 0.160893370 0.663052040 0.000500770 0.661054670 0.162738200 0.000880030 0.411152870 0.412811740 0.000619310 0.411087740 0.162773960 0.000812350 0.160978870 0.412857280 0.000461220 0.744465550 0.745795550 0.079715550 0.744748450 0.495483640 0.079652550 0.494495900 0.746126250 0.079554470 0.994526480 0.495761240 0.079380090 0.494583790 0.995793690 0.079925030 0.244703660 0.245943920 0.079710820 0.244513930 0.996294100 0.079591730 0.994950420 0.245591990 0.079874920 0.494520840 0.495779110 0.079479150 0.244355500 0.745797260 0.079590630 0.244451710 0.495682370 0.079302590 0.994625640 0.745600940 0.079723040 0.744869230 0.245396280 0.079864980 0.744490790 0.995714680 0.080043800 0.494605290 0.245668040 0.079797150 0.994920860 0.995127180 0.080322040 0.328302580 0.328187770 0.157166000 0.077801090 0.578336450 0.156725680 0.077824650 0.328295750 0.157319820 0.827912810 0.578131510 0.157150790 0.578147650 0.078739550 0.157781280 0.578025480 0.828697920 0.157557070 0.327853360 0.078943610 0.157603880 0.827729740 0.829185590 0.157498330 0.578612610 0.578347480 0.156977390 0.579018300 0.328192150 0.157177870 0.327962100 0.578604080 0.156721460 0.828688450 0.327764410 0.157498220 0.327289590 0.830217510 0.156887390 0.077913080 0.078572210 0.157761440 0.078405030 0.827936810 0.157987940 0.828336330 0.078352320 0.157930280 0.412341660 0.409893570 0.235016700 0.411752790 0.160712150 0.236845670 0.160585250 0.409919250 0.235278410 0.661771950 0.161231590 0.236991300 0.161302910 0.660981340 0.235804290 0.910891550 0.911706280 0.237133910 0.909303250 0.662184970 0.235451310 0.661017570 0.911863010 0.236917840 0.161269170 0.160829200 0.236827920 0.910824970 0.411313930 0.236585770 0.911353070 0.161310390 0.237059520 0.662414680 0.411101940 0.236314820 0.411309880 0.911995750 0.236668200 0.411892810 0.663515410 0.234691180 0.161534300 0.911889350 0.236846810 0.661354480 0.661680230 0.236581750 0.532594470 0.412524470 0.326963930 0.462586330 0.567142160 0.302198620 0.245129630 0.509322660 0.330696970 0.100529580 0.645010130 0.330382380 0.446028700 0.508934110 0.324671350 0.151484870 0.551610840 0.317556550 0.597364300 0.339396520 0.375461660 0.346872790 0.458673700 0.398205360 0.473508540 0.466598510 0.393985420 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 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 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) 0.66087173 0.66296674 0.00062039 0.41108049 0.91301242 0.00055015 0.41099964 0.66307399 0.00057640 0.16083417 0.91304512 0.00086243 0.91086649 0.41289106 0.00066606 0.91114937 0.16271131 0.00104259 0.66107085 0.41286367 0.00068966 0.16099726 0.16303679 0.00068224 0.91093856 0.91299020 0.00105943 0.91066656 0.66313962 0.00054819 0.66085110 0.91295243 0.00079916 0.16089337 0.66305204 0.00050077 0.66105467 0.16273820 0.00088003 0.41115287 0.41281174 0.00061931 0.41108774 0.16277396 0.00081235 0.16097887 0.41285728 0.00046122 0.74446555 0.74579555 0.07971555 0.74474845 0.49548364 0.07965255 0.49449590 0.74612625 0.07955447 0.99452648 0.49576124 0.07938009 0.49458379 0.99579369 0.07992503 0.24470366 0.24594392 0.07971082 0.24451393 0.99629410 0.07959173 0.99495042 0.24559199 0.07987492 0.49452084 0.49577911 0.07947915 0.24435550 0.74579726 0.07959063 0.24445171 0.49568237 0.07930259 0.99462564 0.74560094 0.07972304 0.74486923 0.24539628 0.07986498 0.74449079 0.99571468 0.08004380 0.49460529 0.24566804 0.07979715 0.99492086 0.99512718 0.08032204 0.32830258 0.32818777 0.15716600 0.07780109 0.57833645 0.15672568 0.07782465 0.32829575 0.15731982 0.82791281 0.57813151 0.15715079 0.57814765 0.07873955 0.15778128 0.57802548 0.82869792 0.15755707 0.32785336 0.07894361 0.15760388 0.82772974 0.82918559 0.15749833 0.57861261 0.57834748 0.15697739 0.57901830 0.32819215 0.15717787 0.32796210 0.57860408 0.15672146 0.82868845 0.32776441 0.15749822 0.32728959 0.83021751 0.15688739 0.07791308 0.07857221 0.15776144 0.07840503 0.82793681 0.15798794 0.82833633 0.07835232 0.15793028 0.41234166 0.40989357 0.23501670 0.41175279 0.16071215 0.23684567 0.16058525 0.40991925 0.23527841 0.66177195 0.16123159 0.23699130 0.16130291 0.66098134 0.23580429 0.91089155 0.91170628 0.23713391 0.90930325 0.66218497 0.23545131 0.66101757 0.91186301 0.23691784 0.16126917 0.16082920 0.23682792 0.91082497 0.41131393 0.23658577 0.91135307 0.16131039 0.23705952 0.66241468 0.41110194 0.23631482 0.41130988 0.91199575 0.23666820 0.41189281 0.66351541 0.23469118 0.16153430 0.91188935 0.23684681 0.66135448 0.66168023 0.23658175 0.53259447 0.41252447 0.32696393 0.46258633 0.56714216 0.30219862 0.24512963 0.50932266 0.33069697 0.10052958 0.64501013 0.33038238 0.44602870 0.50893411 0.32467135 0.15148487 0.55161084 0.31755655 0.59736430 0.33939652 0.37546166 0.34687279 0.45867370 0.39820536 0.47350854 0.46659851 0.39398542 position of ions in cartesian coordinates (Angst): 11.00214051 6.36549926 0.01802383 9.61884578 8.76632195 0.01598318 8.23242843 6.36652902 0.01674581 6.84457138 8.76663592 0.02505567 12.38752534 3.96438853 0.01935065 11.00380288 1.56227856 0.03028975 9.61791448 3.96412554 0.02003629 2.68874651 1.56540367 0.01982072 15.16059852 8.76610860 0.03077900 13.77254890 6.36715917 0.01592624 12.38769474 8.76574595 0.02321753 5.45940380 6.36631827 0.01454858 8.23117727 1.56253674 0.02556699 6.84681122 3.96362693 0.01799245 5.46001741 1.56288010 0.02360073 4.07340980 3.96406419 0.01339955 12.38809404 7.16078309 2.31592901 11.00363918 4.75740419 2.31409870 9.61853900 7.16395832 2.31124924 13.77444183 4.76006957 2.30618308 11.00353219 9.56114932 2.32201491 4.07638237 2.36143949 2.31579159 8.23380691 9.56595403 2.31233174 12.39234149 2.35806042 2.32055909 8.23102887 4.76024115 2.30906102 6.84343392 7.16079951 2.31229978 5.45800142 4.75931230 2.30393152 15.16051487 7.15891454 2.31614661 9.61863170 2.35618131 2.32027031 13.77378786 9.56039070 2.32546546 6.84548717 2.35879062 2.31829968 16.54702397 9.55474980 2.33354900 5.45914975 3.15110681 4.56605139 4.06855152 5.55291845 4.55325904 2.68272482 3.15214358 4.57052024 12.38382830 5.55095071 4.56560951 6.84635328 0.75602065 4.58392676 11.00235487 7.95677321 4.57741292 4.07249697 0.75797994 4.57877286 13.77350415 7.96145559 4.57570638 9.62105939 5.55302436 4.56057182 8.23883389 3.15114886 4.56639625 6.84354496 5.55548811 4.55313643 11.00453046 3.14704190 4.57570319 8.23089516 7.97136361 4.55795710 1.29937550 0.75441393 4.58335036 5.45889424 7.94946538 4.58993073 9.61802330 0.75230265 4.58825557 6.84381448 3.93560802 6.82780201 5.45596121 1.54308355 6.88093800 4.05275896 3.93585458 6.83540532 8.23077787 1.54807097 6.88516890 5.45246551 6.34643637 6.85068340 15.15295998 8.75378100 6.88931207 13.75214197 6.35799307 6.84042848 12.38350123 8.75528585 6.88303471 2.67952349 1.54420741 6.88042232 12.37832227 3.94924565 6.87338728 10.99829536 1.54882757 6.88715086 9.62304733 3.94721022 6.86551553 9.61575314 8.75656035 6.87578207 8.24477790 6.37076733 6.81834487 6.84592670 8.75553875 6.88097112 11.00036101 6.35314679 6.87327049 8.19162950 3.96086870 9.49909082 8.27257162 5.44543607 8.77959883 5.54113170 4.89028004 9.60754464 4.69014215 6.19308822 9.59840504 7.76632549 4.88654936 9.43248584 4.73732409 5.29631154 9.22578374 8.50434499 3.25872803 10.90806686 6.38837791 4.40397221 11.56882620 7.83630645 4.48006256 11.44622677 -------------------------------------------------------------------------------------------------------- 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 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4228334E+04 (-0.2538721E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.289786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739346 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403946.11524012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02165817 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00328644 eigenvalues EBANDS = 2471.44617461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.33414418 eV energy without entropy = 4228.33085774 energy(sigma->0) = 4228.33304870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4332270E+04 (-0.3931516E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.289786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739346 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403946.11524012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02165817 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00575630 eigenvalues EBANDS = -1860.82658968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.93615026 eV energy without entropy = -103.94190656 energy(sigma->0) = -103.93806903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3223620E+03 (-0.3018571E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.289786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739346 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403946.11524012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02165817 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01070480 eigenvalues EBANDS = -2183.19353659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.29814867 eV energy without entropy = -426.30885347 energy(sigma->0) = -426.30171693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8565295E+01 (-0.8460310E+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 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.289786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739346 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403946.11524012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02165817 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01072362 eigenvalues EBANDS = -2191.75885042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86344368 eV energy without entropy = -434.87416730 energy(sigma->0) = -434.86701822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2949150E+00 (-0.2941002E+00) number of electron 674.0000009 magnetization 69.8686824 augmentation part 188.3126609 magnetization 53.6598309 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.289786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99360E+01 rms(broyden)= 0.99356E+01 rms(prec ) = 0.10012E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739346 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403946.11524012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02165817 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01079681 eigenvalues EBANDS = -2192.05383862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.15835868 eV energy without entropy = -435.16915550 energy(sigma->0) = -435.16195762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4676910E+02 (-0.1108292E+02) number of electron 674.0000010 magnetization 67.2413106 augmentation part 199.4891251 magnetization 50.5000943 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.874268 electrons x Angstroem Tr[quadrupol] -14393.837614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022361 eV added-field ion interaction 7.460318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73205E+01 rms(broyden)= 0.73200E+01 rms(prec ) = 0.78969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09026413 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403102.65143822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.84976105 PAW double counting = 52052.69678052 -50344.66577518 entropy T*S EENTRO = 0.00980864 eigenvalues EBANDS = -2911.18761109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.38926225 eV energy without entropy = -388.39907089 energy(sigma->0) = -388.39253180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11400 total energy-change (2. order) :-0.4334723E+03 (-0.4677528E+02) number of electron 674.0000008 magnetization 65.7946296 augmentation part 181.3490405 magnetization 45.8135833 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.629938 electrons x Angstroem Tr[quadrupol] -14411.395022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.285944 eV added-field ion interaction -115.918419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15836E+02 rms(broyden)= 0.15836E+02 rms(prec ) = 0.21042E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5777 1.0311 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1236.44794367 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403891.66102250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20979541 PAW double counting = 55790.90235638 -54114.47360168 entropy T*S EENTRO = -0.00289104 eigenvalues EBANDS = -2391.75312139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -821.86159324 eV energy without entropy = -821.85870220 energy(sigma->0) = -821.86062956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9898 total energy-change (2. order) : 0.3268505E+03 (-0.9994857E+01) number of electron 674.0000010 magnetization 62.8804703 augmentation part 195.3185711 magnetization 51.3919878 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.199424 electrons x Angstroem Tr[quadrupol] -14410.559592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042087 eV added-field ion interaction 31.706734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91074E+01 rms(broyden)= 0.91071E+01 rms(prec ) = 0.10157E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6100 1.3535 0.3145 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.31695454 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403725.27498167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.98863351 PAW double counting = 57743.40970469 -56090.63108721 entropy T*S EENTRO = -0.00379513 eigenvalues EBANDS = -2356.28549387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.01111724 eV energy without entropy = -495.00732211 energy(sigma->0) = -495.00985220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.4807772E+02 (-0.6621424E+01) number of electron 674.0000009 magnetization 60.4481164 augmentation part 198.5677472 magnetization 48.4559245 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.472843 electrons x Angstroem Tr[quadrupol] -14391.242562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.063462 eV added-field ion interaction -47.723363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69547E+01 rms(broyden)= 0.69544E+01 rms(prec ) = 0.97318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6979 1.6680 0.6492 0.3571 0.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.86548173 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403126.79366558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.91603332 PAW double counting = 60514.34759772 -58891.59517919 entropy T*S EENTRO = 0.00034787 eigenvalues EBANDS = -2802.14296494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.93340118 eV energy without entropy = -446.93374904 energy(sigma->0) = -446.93351713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) : 0.7651900E+02 (-0.3736968E+01) number of electron 674.0000010 magnetization 58.3596757 augmentation part 199.5669821 magnetization 42.3353235 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.676317 electrons x Angstroem Tr[quadrupol] -14422.333313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.082208 eV added-field ion interaction -54.316370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22629E+01 rms(broyden)= 0.22626E+01 rms(prec ) = 0.25607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 1.8212 0.6253 0.6253 0.3285 0.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.25372941 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403832.65304115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.76529876 PAW double counting = 60793.23003894 -59165.14250383 entropy T*S EENTRO = -0.03955546 eigenvalues EBANDS = -2021.29731346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.41439890 eV energy without entropy = -370.37484344 energy(sigma->0) = -370.40121375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.1580454E+01 (-0.1558960E+01) number of electron 674.0000010 magnetization 56.9381302 augmentation part 201.1322220 magnetization 41.0337314 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.659964 electrons x Angstroem Tr[quadrupol] -14416.637182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012742 eV added-field ion interaction -25.322475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27398E+01 rms(broyden)= 0.27393E+01 rms(prec ) = 0.30372E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6861 2.0580 0.6481 0.4988 0.4988 0.1185 0.2942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.31709001 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403649.09220021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50858966 PAW double counting = 61473.59524362 -59851.61761737 entropy T*S EENTRO = -0.00738695 eigenvalues EBANDS = -2228.16751948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.99485283 eV energy without entropy = -371.98746588 energy(sigma->0) = -371.99239051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) :-0.3490104E-01 (-0.4336757E+00) number of electron 674.0000010 magnetization 55.4073212 augmentation part 201.2205852 magnetization 37.5510254 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.064739 electrons x Angstroem Tr[quadrupol] -14416.474714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -3.063479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22638E+01 rms(broyden)= 0.22637E+01 rms(prec ) = 0.28837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 2.1585 0.6862 0.5419 0.5419 0.1184 0.2892 0.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58870617 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403639.15573030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40606892 PAW double counting = 61935.91595452 -60317.64375183 entropy T*S EENTRO = 0.00275738 eigenvalues EBANDS = -2256.61270662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.02975386 eV energy without entropy = -372.03251124 energy(sigma->0) = -372.03067299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.3130331E+01 (-0.2930582E+00) number of electron 674.0000010 magnetization 53.8249811 augmentation part 200.8880712 magnetization 38.1263238 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.034311 electrons x Angstroem Tr[quadrupol] -14413.297741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.418864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14840E+01 rms(broyden)= 0.14839E+01 rms(prec ) = 0.15849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 2.1181 0.6846 0.6846 0.5935 0.5935 0.1184 0.2838 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07113708 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403593.32019613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.31171438 PAW double counting = 62339.10173659 -60724.20573287 entropy T*S EENTRO = -0.00715912 eigenvalues EBANDS = -2302.58053258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.16008476 eV energy without entropy = -375.15292564 energy(sigma->0) = -375.15769838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) :-0.4759780E+01 (-0.1753641E+00) number of electron 674.0000010 magnetization 52.6985474 augmentation part 200.6906310 magnetization 37.0510237 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.024568 electrons x Angstroem Tr[quadrupol] -14409.881656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.796044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15504E+01 rms(broyden)= 0.15504E+01 rms(prec ) = 0.17987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 2.0033 0.9034 0.9034 0.5435 0.5435 0.1184 0.2880 0.2880 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44833396 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403541.93722789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34949067 PAW double counting = 62306.11117275 -60689.63490644 entropy T*S EENTRO = -0.00483984 eigenvalues EBANDS = -2356.72083550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.91986439 eV energy without entropy = -379.91502455 energy(sigma->0) = -379.91825111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.1650505E+01 (-0.8498754E-01) number of electron 674.0000010 magnetization 50.6170702 augmentation part 200.6009072 magnetization 34.6121756 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.004773 electrons x Angstroem Tr[quadrupol] -14409.178454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.140408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12828E+01 rms(broyden)= 0.12828E+01 rms(prec ) = 0.15539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6656 1.9172 1.1616 1.1616 0.4995 0.4995 0.1184 0.3746 0.3746 0.3379 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79271500 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403531.89748659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.34816633 PAW double counting = 62142.80875442 -60523.52078705 entropy T*S EENTRO = -0.00559431 eigenvalues EBANDS = -2369.56508486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.57036916 eV energy without entropy = -381.56477485 energy(sigma->0) = -381.56850439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.6143663E+01 (-0.1812381E+00) number of electron 674.0000010 magnetization 47.5021365 augmentation part 200.3842568 magnetization 32.0892989 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.086202 electrons x Angstroem Tr[quadrupol] -14408.630632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction 4.593509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12734E+01 rms(broyden)= 0.12734E+01 rms(prec ) = 0.15111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7051 1.6941 1.5490 1.5490 0.5445 0.5445 0.6308 0.1184 0.3355 0.2907 0.2907 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.24559927 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403527.71910947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22974423 PAW double counting = 62102.25408736 -60481.18066511 entropy T*S EENTRO = -0.00737205 eigenvalues EBANDS = -2382.00526454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.71403240 eV energy without entropy = -387.70666036 energy(sigma->0) = -387.71157505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.4741608E+01 (-0.2029645E+00) number of electron 674.0000010 magnetization 45.9247571 augmentation part 200.1873864 magnetization 31.2487502 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.278921 electrons x Angstroem Tr[quadrupol] -14408.208583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002276 eV added-field ion interaction 18.191788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84491E+00 rms(broyden)= 0.84488E+00 rms(prec ) = 0.94880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 1.9773 1.9773 1.1322 0.7613 0.5671 0.5671 0.1184 0.3946 0.3086 0.3086 0.2888 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.84181939 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403519.72974651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.64975931 PAW double counting = 62137.10356801 -60515.26400397 entropy T*S EENTRO = -0.00703390 eigenvalues EBANDS = -2405.51895076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.45564053 eV energy without entropy = -392.44860663 energy(sigma->0) = -392.45329590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) :-0.2311030E+01 (-0.4053561E-01) number of electron 674.0000010 magnetization 44.7314741 augmentation part 200.2029914 magnetization 30.5910248 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.362255 electrons x Angstroem Tr[quadrupol] -14407.615283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003839 eV added-field ion interaction 23.626997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76568E+00 rms(broyden)= 0.76567E+00 rms(prec ) = 0.84797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7004 2.0295 2.0295 0.9319 0.9030 0.5934 0.5934 0.4116 0.4116 0.1184 0.3186 0.3186 0.2447 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.27546503 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403501.51160179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.77845625 PAW double counting = 62127.04479685 -60505.25746894 entropy T*S EENTRO = -0.00874653 eigenvalues EBANDS = -2429.55651942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.76667065 eV energy without entropy = -394.75792412 energy(sigma->0) = -394.76375514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10219 total energy-change (2. order) :-0.1318129E+01 (-0.1659189E-01) number of electron 674.0000010 magnetization 41.9208827 augmentation part 200.2609224 magnetization 28.2216402 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.397171 electrons x Angstroem Tr[quadrupol] -14407.004896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004615 eV added-field ion interaction 25.904319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75222E+00 rms(broyden)= 0.75222E+00 rms(prec ) = 0.84543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7372 2.4151 1.8476 1.0137 1.0137 0.7092 0.7092 0.5529 0.5529 0.1184 0.3256 0.3012 0.3012 0.2601 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.55201095 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403485.02650400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.78214368 PAW double counting = 62106.99638823 -60485.28126781 entropy T*S EENTRO = -0.01336459 eigenvalues EBANDS = -2448.56315368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.08479932 eV energy without entropy = -396.07143473 energy(sigma->0) = -396.08034445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11845 total energy-change (2. order) :-0.2594978E+01 (-0.6449950E-01) number of electron 674.0000010 magnetization 38.7860630 augmentation part 200.3235321 magnetization 26.2378943 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.469520 electrons x Angstroem Tr[quadrupol] -14406.137048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006449 eV added-field ion interaction 27.821314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73841E+00 rms(broyden)= 0.73841E+00 rms(prec ) = 0.81628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7525 2.6943 1.8185 1.2643 1.2643 0.6844 0.6844 0.5523 0.5523 0.1184 0.3574 0.2957 0.2957 0.2790 0.2000 0.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.46717152 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403464.82024210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.00695598 PAW double counting = 62046.49682992 -60424.47947972 entropy T*S EENTRO = -0.00924402 eigenvalues EBANDS = -2471.81071717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.67977769 eV energy without entropy = -398.67053368 energy(sigma->0) = -398.67669635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12049 total energy-change (2. order) :-0.2543048E+01 (-0.6254578E-01) number of electron 674.0000010 magnetization 33.5036833 augmentation part 200.3429399 magnetization 21.9785517 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.524180 electrons x Angstroem Tr[quadrupol] -14405.571510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008038 eV added-field ion interaction 31.060190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60358E+00 rms(broyden)= 0.60358E+00 rms(prec ) = 0.65567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8368 3.4259 2.0359 1.5403 1.5403 0.7256 0.7256 0.5630 0.5630 0.5347 0.1184 0.3347 0.3120 0.3120 0.2562 0.2024 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.70445939 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403449.84059736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.15775170 PAW double counting = 61979.39537590 -60356.90026365 entropy T*S EENTRO = -0.01108913 eigenvalues EBANDS = -2491.19741060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.22282584 eV energy without entropy = -401.21173671 energy(sigma->0) = -401.21912947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13073 total energy-change (2. order) :-0.4573062E+01 (-0.1400675E+00) number of electron 674.0000010 magnetization 28.2352374 augmentation part 200.2116834 magnetization 18.4993303 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.570770 electrons x Angstroem Tr[quadrupol] -14405.347284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009531 eV added-field ion interaction 28.711990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48288E+00 rms(broyden)= 0.48287E+00 rms(prec ) = 0.49514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 4.5039 2.2056 1.6167 1.6167 0.7677 0.7677 0.5643 0.5643 0.4726 0.4726 0.1184 0.3080 0.3080 0.3179 0.2577 0.2006 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.35476685 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403446.43753475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.62815525 PAW double counting = 61839.60550728 -60215.88989486 entropy T*S EENTRO = -0.01567415 eigenvalues EBANDS = -2494.51016115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.79588763 eV energy without entropy = -405.78021348 energy(sigma->0) = -405.79066291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12786 total energy-change (2. order) :-0.3967360E+01 (-0.1136016E+00) number of electron 674.0000010 magnetization 25.2338376 augmentation part 200.0573784 magnetization 17.5269866 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.543013 electrons x Angstroem Tr[quadrupol] -14405.426379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008626 eV added-field ion interaction 22.455258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44830E+00 rms(broyden)= 0.44829E+00 rms(prec ) = 0.45662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 4.8746 2.3035 1.6506 1.6506 0.7916 0.7916 0.5632 0.5632 0.5091 0.5091 0.1184 0.3065 0.3065 0.3149 0.2690 0.2390 0.2010 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.09893867 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403449.50523280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38958172 PAW double counting = 61711.33034914 -60086.70996583 entropy T*S EENTRO = -0.02360593 eigenvalues EBANDS = -2486.81226001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76324714 eV energy without entropy = -409.73964121 energy(sigma->0) = -409.75537850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.1720762E+01 (-0.3830330E-01) number of electron 674.0000010 magnetization 24.1252488 augmentation part 200.0113114 magnetization 17.8401257 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.442904 electrons x Angstroem Tr[quadrupol] -14406.011377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005739 eV added-field ion interaction 16.993985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46794E+00 rms(broyden)= 0.46794E+00 rms(prec ) = 0.47427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 4.8486 2.2954 1.6460 1.6460 0.7913 0.7913 0.5633 0.5633 0.5132 0.5132 0.1184 0.3071 0.3071 0.3170 0.2688 0.2422 0.2009 0.1958 0.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.64055330 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403456.14694273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92805485 PAW double counting = 61650.91178040 -60026.13476072 entropy T*S EENTRO = -0.03052084 eigenvalues EBANDS = -2475.12112095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48400880 eV energy without entropy = -411.45348796 energy(sigma->0) = -411.47383519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10592 total energy-change (2. order) :-0.4484628E+00 (-0.6100490E-02) number of electron 674.0000010 magnetization 25.0582601 augmentation part 199.9988025 magnetization 19.3364759 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.400662 electrons x Angstroem Tr[quadrupol] -14406.240891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004696 eV added-field ion interaction 12.982346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46178E+00 rms(broyden)= 0.46178E+00 rms(prec ) = 0.46542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 4.7565 2.2502 1.6084 1.6084 0.7889 0.7972 0.7972 0.5629 0.5629 0.5523 0.5523 0.1184 0.3101 0.3101 0.3101 0.3101 0.2540 0.2019 0.1990 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.62995648 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403460.05012792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53809154 PAW double counting = 61632.84148389 -60008.06011685 entropy T*S EENTRO = -0.03122853 eigenvalues EBANDS = -2467.26947807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93247157 eV energy without entropy = -411.90124304 energy(sigma->0) = -411.92206206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.3145628E+00 (-0.2310748E-02) number of electron 674.0000010 magnetization 27.6841962 augmentation part 200.0178793 magnetization 21.4125514 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.433691 electrons x Angstroem Tr[quadrupol] -14405.896914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005503 eV added-field ion interaction 14.052546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45441E+00 rms(broyden)= 0.45441E+00 rms(prec ) = 0.45940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 4.8802 1.9843 2.2217 1.5700 1.5700 0.8176 0.8176 0.5617 0.5617 0.5998 0.5998 0.1184 0.4221 0.3423 0.3094 0.3094 0.2744 0.2564 0.2010 0.1964 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.69935060 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403455.36402886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82441656 PAW double counting = 61646.73630636 -60021.97606846 entropy T*S EENTRO = -0.03057348 eigenvalues EBANDS = -2472.97625937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61790874 eV energy without entropy = -411.58733527 energy(sigma->0) = -411.60771759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12160 total energy-change (2. order) : 0.6320007E+00 (-0.1254286E-01) number of electron 674.0000010 magnetization 31.3655927 augmentation part 200.0824881 magnetization 23.4421655 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.510690 electrons x Angstroem Tr[quadrupol] -14404.823010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007630 eV added-field ion interaction 15.023779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42569E+00 rms(broyden)= 0.42568E+00 rms(prec ) = 0.43281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0432 5.8544 4.2342 2.2246 1.5645 1.5645 1.0047 1.0047 0.5620 0.5620 0.6511 0.6511 0.5801 0.1184 0.3563 0.3113 0.3113 0.3185 0.2587 0.2493 0.2008 0.1963 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.66845646 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403438.97520928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51811546 PAW double counting = 61679.62573794 -60054.94929404 entropy T*S EENTRO = -0.01701230 eigenvalues EBANDS = -2490.32565017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98590803 eV energy without entropy = -410.96889573 energy(sigma->0) = -410.98023726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14205 total energy-change (2. order) :-0.2660881E+00 (-0.2851506E-01) number of electron 674.0000010 magnetization 34.3182048 augmentation part 200.1245297 magnetization 24.7871763 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.593931 electrons x Angstroem Tr[quadrupol] -14403.530766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010320 eV added-field ion interaction 15.700538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59731E+00 rms(broyden)= 0.59730E+00 rms(prec ) = 0.62173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 5.7471 4.9677 2.2383 1.5582 1.5582 1.0196 1.0196 0.5620 0.5620 0.6510 0.6510 0.5685 0.1184 0.3637 0.3116 0.3116 0.3168 0.2592 0.2500 0.2009 0.1964 0.1717 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.34252513 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403417.03607725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87460356 PAW double counting = 61699.34376951 -60074.73759509 entropy T*S EENTRO = -0.01209518 eigenvalues EBANDS = -2513.49607471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25199613 eV energy without entropy = -411.23990095 energy(sigma->0) = -411.24796440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11278 total energy-change (2. order) : 0.5220901E+00 (-0.5909934E-02) number of electron 674.0000010 magnetization 22.4151976 augmentation part 200.1242517 magnetization 12.1962236 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.674136 electrons x Angstroem Tr[quadrupol] -14402.673283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013295 eV added-field ion interaction 17.820769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71051E+00 rms(broyden)= 0.71050E+00 rms(prec ) = 0.73948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0469 8.3982 2.2269 1.5941 1.5941 1.6791 1.6791 1.0190 1.0190 0.5622 0.5622 0.6496 0.6496 0.6575 0.1184 0.3856 0.3114 0.3114 0.3226 0.3119 0.2579 0.2454 0.2008 0.1961 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.45978073 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403405.39689362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63980577 PAW double counting = 61721.91675866 -60097.30212645 entropy T*S EENTRO = -0.00614743 eigenvalues EBANDS = -2527.51003158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72990601 eV energy without entropy = -410.72375858 energy(sigma->0) = -410.72785687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15492 total energy-change (2. order) :-0.1368030E+01 (-0.1095705E+00) number of electron 674.0000010 magnetization 17.5622658 augmentation part 200.0813347 magnetization 11.1863814 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.293149 electrons x Angstroem Tr[quadrupol] -14406.676277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002514 eV added-field ion interaction 7.749383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58003E+00 rms(broyden)= 0.58001E+00 rms(prec ) = 0.61113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 11.1567 2.2437 1.8344 1.8344 1.7871 1.7871 1.0408 1.0408 0.5623 0.5623 0.6559 0.6559 0.6093 0.5146 0.1184 0.3356 0.3356 0.3094 0.3094 0.2773 0.2577 0.2438 0.2008 0.1961 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.39917630 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403458.81609306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82053010 PAW double counting = 61610.01522469 -59985.42166955 entropy T*S EENTRO = -0.02509798 eigenvalues EBANDS = -2463.53895425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09793585 eV energy without entropy = -412.07283787 energy(sigma->0) = -412.08956986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13953 total energy-change (2. order) :-0.7283112E+00 (-0.2653616E-01) number of electron 674.0000010 magnetization 10.8557618 augmentation part 199.9971425 magnetization 6.8920401 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.090643 electrons x Angstroem Tr[quadrupol] -14408.814118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 0.773478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65603E+00 rms(broyden)= 0.65602E+00 rms(prec ) = 0.68504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 14.0139 2.2447 1.8835 1.8835 1.8723 1.8723 1.0522 1.0522 0.5622 0.5622 0.6762 0.6762 0.5905 0.5905 0.1184 0.3467 0.3467 0.3095 0.3095 0.3006 0.2583 0.2454 0.2008 0.1961 0.1735 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42554443 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403490.17737095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04533179 PAW double counting = 61570.46362523 -59946.00944182 entropy T*S EENTRO = -0.02442532 eigenvalues EBANDS = -2425.01845834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82624707 eV energy without entropy = -412.80182175 energy(sigma->0) = -412.81810530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13766 total energy-change (2. order) :-0.8590261E+00 (-0.2761696E-01) number of electron 674.0000010 magnetization 5.2268053 augmentation part 199.9235540 magnetization 3.6885167 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.141498 electrons x Angstroem Tr[quadrupol] -14411.883529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction -0.363078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53209E+00 rms(broyden)= 0.53207E+00 rms(prec ) = 0.55028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 16.4830 2.2300 1.8919 1.8919 1.8959 1.8959 1.0148 1.0148 0.5619 0.5619 0.6919 0.6919 0.5819 0.5819 0.5132 0.1184 0.3698 0.3113 0.3113 0.3211 0.2839 0.2573 0.2451 0.2008 0.1961 0.1731 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28864331 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403530.78453131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07757817 PAW double counting = 61525.49204330 -59901.33331269 entropy T*S EENTRO = 0.00537767 eigenvalues EBANDS = -2382.90001952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68527317 eV energy without entropy = -413.69065084 energy(sigma->0) = -413.68706573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12288 total energy-change (2. order) :-0.9327158E+00 (-0.1341600E-01) number of electron 674.0000010 magnetization 4.1591547 augmentation part 199.9571891 magnetization 3.2944432 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.242611 electrons x Angstroem Tr[quadrupol] -14413.387727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001722 eV added-field ion interaction -10.756583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34637E+00 rms(broyden)= 0.34637E+00 rms(prec ) = 0.37660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 17.0119 2.2035 1.9506 1.9506 1.8561 1.8561 0.9896 0.9896 0.6865 0.6761 0.6761 0.5614 0.5614 0.5096 0.4603 0.4603 0.1184 0.3439 0.3439 0.3081 0.3081 0.2971 0.2579 0.2449 0.2008 0.1961 0.1723 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.89400216 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403548.78894688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05646323 PAW double counting = 61494.39803308 -59870.63178385 entropy T*S EENTRO = 0.01014698 eigenvalues EBANDS = -2354.02485155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61798893 eV energy without entropy = -414.62813591 energy(sigma->0) = -414.62137125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.2035569E+00 (-0.1500355E-02) number of electron 674.0000010 magnetization 4.7008349 augmentation part 199.9820985 magnetization 4.0287825 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.249021 electrons x Angstroem Tr[quadrupol] -14413.302934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001814 eV added-field ion interaction -16.241668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31002E+00 rms(broyden)= 0.31002E+00 rms(prec ) = 0.33835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 17.9078 2.0679 2.0679 2.0211 2.0267 2.0267 0.9750 0.9750 0.9888 0.9888 0.5621 0.5621 0.7365 0.6449 0.6449 0.5769 0.1184 0.3632 0.3569 0.3104 0.3104 0.3227 0.2858 0.2575 0.2446 0.2008 0.1961 0.1725 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.40882537 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403546.92807192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79953252 PAW double counting = 61500.25831291 -59876.76766932 entropy T*S EENTRO = 0.00500793 eigenvalues EBANDS = -2350.06643120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82154581 eV energy without entropy = -414.82655374 energy(sigma->0) = -414.82321512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10991 total energy-change (2. order) :-0.3872281E+00 (-0.2530525E-02) number of electron 674.0000010 magnetization 4.3822620 augmentation part 200.0352590 magnetization 3.6430462 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.247716 electrons x Angstroem Tr[quadrupol] -14412.618613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001795 eV added-field ion interaction -18.373853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27131E+00 rms(broyden)= 0.27131E+00 rms(prec ) = 0.28684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 20.0919 2.1339 2.1339 2.1625 2.1625 1.5592 1.1588 1.1588 1.0916 1.0916 0.5621 0.5621 0.6573 0.6573 0.5970 0.5970 0.4769 0.1184 0.3599 0.3109 0.3109 0.3247 0.2917 0.2569 0.2526 0.2443 0.2008 0.1961 0.1725 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.27665886 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403528.52913392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30049574 PAW double counting = 61547.31968135 -59924.53368630 entropy T*S EENTRO = 0.00570037 eigenvalues EBANDS = -2365.51743790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20877389 eV energy without entropy = -415.21447426 energy(sigma->0) = -415.21067401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10821 total energy-change (2. order) :-0.2589800E+00 (-0.2193423E-02) number of electron 674.0000010 magnetization 3.5505745 augmentation part 200.0876253 magnetization 2.8786433 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.250759 electrons x Angstroem Tr[quadrupol] -14412.413834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001840 eV added-field ion interaction -19.347676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23850E+00 rms(broyden)= 0.23849E+00 rms(prec ) = 0.25514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 21.2559 2.2650 2.2650 2.0415 2.0415 1.4140 1.2513 1.2513 1.1018 1.1018 0.5621 0.5621 0.6632 0.6632 0.5849 0.5849 0.5540 0.1184 0.3655 0.3104 0.3104 0.3214 0.3214 0.2863 0.2576 0.2447 0.2008 0.1961 0.2053 0.1725 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.30279142 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403514.36810184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88817537 PAW double counting = 61583.80917231 -59961.71296060 entropy T*S EENTRO = 0.00493605 eigenvalues EBANDS = -2377.86071450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46775389 eV energy without entropy = -415.47268994 energy(sigma->0) = -415.46939924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.6448352E-01 (-0.9626130E-03) number of electron 674.0000010 magnetization 2.6034120 augmentation part 200.1057086 magnetization 2.0844860 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.254134 electrons x Angstroem Tr[quadrupol] -14412.583957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001889 eV added-field ion interaction -19.608073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19459E+00 rms(broyden)= 0.19459E+00 rms(prec ) = 0.20998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 22.2745 2.3736 2.3736 1.7484 1.7484 1.4521 1.4521 1.3954 1.1534 1.1534 0.7245 0.7245 0.5620 0.5620 0.6137 0.6137 0.5787 0.4506 0.1184 0.3466 0.3430 0.3099 0.3099 0.2952 0.2652 0.2573 0.2446 0.2008 0.1961 0.1677 0.1724 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.04234484 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403511.88331903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73238072 PAW double counting = 61587.45767312 -59965.57634018 entropy T*S EENTRO = 0.00280677 eigenvalues EBANDS = -2379.77673155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53223741 eV energy without entropy = -415.53504417 energy(sigma->0) = -415.53317300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10539 total energy-change (2. order) :-0.1126936E+00 (-0.1016143E-02) number of electron 674.0000010 magnetization 2.3582009 augmentation part 200.1198262 magnetization 2.0215854 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.254426 electrons x Angstroem Tr[quadrupol] -14412.720689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001894 eV added-field ion interaction -19.630665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15090E+00 rms(broyden)= 0.15090E+00 rms(prec ) = 0.16909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 22.7647 2.5345 2.5345 1.6231 1.6231 1.5921 1.5921 1.5435 1.1163 1.1163 0.7591 0.7591 0.5620 0.5620 0.6472 0.6472 0.5743 0.5743 0.1184 0.3609 0.3609 0.3103 0.3103 0.3242 0.2889 0.2582 0.2524 0.2448 0.2008 0.1961 0.1724 0.1676 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.01974863 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403508.07003580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51201794 PAW double counting = 61588.01659371 -59966.30733273 entropy T*S EENTRO = 0.00066558 eigenvalues EBANDS = -2383.28553623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64493101 eV energy without entropy = -415.64559659 energy(sigma->0) = -415.64515287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.2284501E+00 (-0.7925011E-03) number of electron 674.0000010 magnetization 2.3970905 augmentation part 200.1358582 magnetization 2.1064650 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.241629 electrons x Angstroem Tr[quadrupol] -14412.407439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001708 eV added-field ion interaction -17.922310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10743E+00 rms(broyden)= 0.10743E+00 rms(prec ) = 0.11573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 22.9664 2.5193 2.5193 1.8760 1.6027 1.6027 1.6830 1.6830 1.0510 1.0510 0.7821 0.7821 0.5621 0.5621 0.6761 0.6761 0.5923 0.5923 0.4375 0.1184 0.3630 0.3106 0.3106 0.3174 0.3174 0.2906 0.2578 0.2452 0.2460 0.2008 0.1961 0.1725 0.1678 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.72828938 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403493.86604439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17410499 PAW double counting = 61595.72996682 -59974.17702830 entropy T*S EENTRO = -0.00039364 eigenvalues EBANDS = -2398.93122390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87338115 eV energy without entropy = -415.87298751 energy(sigma->0) = -415.87324994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.1977165E+00 (-0.4242161E-03) number of electron 674.0000010 magnetization 2.2352644 augmentation part 200.1487654 magnetization 1.9330247 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.216459 electrons x Angstroem Tr[quadrupol] -14411.919552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction -15.409595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93399E-01 rms(broyden)= 0.93398E-01 rms(prec ) = 0.98470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 23.1735 2.6717 2.6717 2.2333 1.6180 1.6180 1.6646 1.6646 1.0293 1.0293 0.8678 0.8678 0.5621 0.5621 0.6902 0.6902 0.6111 0.6111 0.5399 0.1184 0.3685 0.3574 0.3398 0.3100 0.3100 0.2950 0.2837 0.2575 0.2444 0.2420 0.2008 0.1961 0.1725 0.1679 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.24134115 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403476.96608995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91010327 PAW double counting = 61597.19833062 -59975.64205676 entropy T*S EENTRO = 0.00001967 eigenvalues EBANDS = -2418.28169351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07109762 eV energy without entropy = -416.07111729 energy(sigma->0) = -416.07110417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.1262292E+00 (-0.4987125E-03) number of electron 674.0000010 magnetization 1.9166105 augmentation part 200.1626989 magnetization 1.6310363 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.175834 electrons x Angstroem Tr[quadrupol] -14411.293578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000905 eV added-field ion interaction -11.992902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92326E-01 rms(broyden)= 0.92325E-01 rms(prec ) = 0.99748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 23.2955 2.9412 2.9412 2.3629 1.6532 1.6532 1.6305 1.6305 0.9944 0.9944 0.9279 0.9279 0.7296 0.7296 0.5620 0.5620 0.6252 0.6252 0.5539 0.4239 0.1184 0.3581 0.3391 0.3105 0.3105 0.3117 0.2904 0.2576 0.2454 0.2472 0.2008 0.1961 0.2070 0.1725 0.1678 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65850111 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403456.51238209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72059711 PAW double counting = 61596.50078866 -59974.88400342 entropy T*S EENTRO = -0.00003654 eigenvalues EBANDS = -2442.14973953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19732679 eV energy without entropy = -416.19729026 energy(sigma->0) = -416.19731462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11971 total energy-change (2. order) :-0.5774514E-01 (-0.7945364E-03) number of electron 674.0000010 magnetization 1.6289296 augmentation part 200.1812444 magnetization 1.3847293 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.120883 electrons x Angstroem Tr[quadrupol] -14410.454975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -7.523577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68455E-01 rms(broyden)= 0.68453E-01 rms(prec ) = 0.74001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 23.2917 3.3610 3.3610 2.2868 1.6885 1.6885 1.6404 1.6404 1.1779 0.9924 0.9924 0.7884 0.7884 0.7799 0.5620 0.5620 0.6503 0.6503 0.5801 0.5801 0.1184 0.3680 0.3680 0.3103 0.3103 0.3290 0.2957 0.2834 0.2578 0.2444 0.2444 0.2008 0.1961 0.1676 0.1680 0.1724 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.12830238 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403429.59578529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56937292 PAW double counting = 61601.98774690 -59980.36652561 entropy T*S EENTRO = -0.00027364 eigenvalues EBANDS = -2473.44685749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25507193 eV energy without entropy = -416.25479829 energy(sigma->0) = -416.25498072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12464 total energy-change (2. order) :-0.6205911E-01 (-0.1058795E-02) number of electron 674.0000010 magnetization 1.1858764 augmentation part 200.2025179 magnetization 0.9666778 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.055505 electrons x Angstroem Tr[quadrupol] -14409.378158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -2.957722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54051E-01 rms(broyden)= 0.54048E-01 rms(prec ) = 0.55777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 23.4929 4.5745 2.8496 2.3516 1.7063 1.7063 1.8286 1.5574 1.5574 1.0316 1.0316 0.7890 0.7890 0.5620 0.5620 0.7323 0.7323 0.6803 0.6803 0.6226 0.1184 0.4171 0.3696 0.3105 0.3105 0.3454 0.3288 0.2924 0.2792 0.2577 0.2446 0.2433 0.2008 0.1961 0.1725 0.1690 0.1682 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69449558 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403398.48289065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40125512 PAW double counting = 61619.29962094 -59997.78647531 entropy T*S EENTRO = -0.00117902 eigenvalues EBANDS = -2508.91090561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31713104 eV energy without entropy = -416.31595203 energy(sigma->0) = -416.31673804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12466 total energy-change (2. order) :-0.8662878E-01 (-0.1125594E-02) number of electron 674.0000010 magnetization 0.6567668 augmentation part 200.2220323 magnetization 0.4833137 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.016480 electrons x Angstroem Tr[quadrupol] -14408.040824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.730670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54327E-01 rms(broyden)= 0.54324E-01 rms(prec ) = 0.58173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 23.8842 6.1096 2.6412 2.6412 2.1737 1.7098 1.7098 1.4748 1.4748 0.9847 0.9847 0.8090 0.8090 0.8275 0.8275 0.5620 0.5620 0.6525 0.6525 0.6149 0.5371 0.1184 0.4013 0.3625 0.3104 0.3104 0.3277 0.3222 0.2933 0.2743 0.2578 0.2439 0.2439 0.2008 0.1961 0.1725 0.1692 0.1681 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38296896 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403364.34004820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23293816 PAW double counting = 61633.82466092 -60012.36254483 entropy T*S EENTRO = -0.00141603 eigenvalues EBANDS = -2546.60926670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40375982 eV energy without entropy = -416.40234379 energy(sigma->0) = -416.40328781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) :-0.6630347E-01 (-0.8529974E-03) number of electron 674.0000010 magnetization 0.2452579 augmentation part 200.2332835 magnetization 0.1417399 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.067271 electrons x Angstroem Tr[quadrupol] -14406.973520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 2.380456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35999E-01 rms(broyden)= 0.35996E-01 rms(prec ) = 0.38231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 24.2980 6.7131 2.6639 2.6639 2.6595 1.7095 1.7095 1.5238 1.5238 0.9653 0.9653 0.9851 0.9851 0.7929 0.7929 0.5620 0.5620 0.6692 0.6692 0.6265 0.6265 0.4492 0.1184 0.3606 0.3606 0.3104 0.3104 0.3260 0.3067 0.2908 0.2705 0.2576 0.2440 0.2439 0.2008 0.1961 0.1725 0.1690 0.1681 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03263071 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403339.97895928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13273444 PAW double counting = 61635.74515793 -60014.23157419 entropy T*S EENTRO = -0.00127164 eigenvalues EBANDS = -2572.63772915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47006329 eV energy without entropy = -416.46879165 energy(sigma->0) = -416.46963941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.5242685E-01 (-0.4040561E-03) number of electron 674.0000010 magnetization 0.0307677 augmentation part 200.2316339 magnetization 0.0037488 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.067878 electrons x Angstroem Tr[quadrupol] -14406.665032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 1.996884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26615E-01 rms(broyden)= 0.26615E-01 rms(prec ) = 0.28995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4934 24.4722 7.1712 2.9356 2.6622 2.6622 1.7077 1.7077 1.5496 1.5496 1.1252 1.1252 0.9686 0.9686 0.7794 0.7794 0.5620 0.5620 0.6748 0.6748 0.6327 0.6327 0.4898 0.1184 0.3798 0.3798 0.3367 0.3367 0.3103 0.3103 0.2888 0.2888 0.2662 0.2577 0.2440 0.2436 0.2008 0.1961 0.1725 0.1691 0.1681 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64905664 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403335.05147631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08509863 PAW double counting = 61636.11356241 -60014.61911290 entropy T*S EENTRO = -0.00138709 eigenvalues EBANDS = -2577.16717940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52249013 eV energy without entropy = -416.52110305 energy(sigma->0) = -416.52202777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.3089522E-01 (-0.1976997E-03) number of electron 674.0000010 magnetization -0.1138523 augmentation part 200.2256278 magnetization -0.0930498 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.056611 electrons x Angstroem Tr[quadrupol] -14406.621953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 1.665418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20692E-01 rms(broyden)= 0.20691E-01 rms(prec ) = 0.22130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 24.6358 7.8011 2.8276 2.8276 2.6135 1.7065 1.7065 1.5433 1.5433 1.3162 1.3162 0.9810 0.9810 0.7915 0.7915 0.5620 0.5620 0.6797 0.6797 0.6584 0.6584 0.5484 0.4657 0.1184 0.3886 0.3547 0.3104 0.3104 0.3345 0.3109 0.2929 0.2777 0.2576 0.2531 0.2438 0.2438 0.2008 0.1961 0.1725 0.1691 0.1681 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31763185 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403335.75616029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06391495 PAW double counting = 61636.94967877 -60015.48939276 entropy T*S EENTRO = -0.00137610 eigenvalues EBANDS = -2576.10662967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55338535 eV energy without entropy = -416.55200925 energy(sigma->0) = -416.55292665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11157 total energy-change (2. order) :-0.3942250E-01 (-0.1525137E-03) number of electron 674.0000010 magnetization -0.2149929 augmentation part 200.2180589 magnetization -0.1598636 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.044070 electrons x Angstroem Tr[quadrupol] -14406.625190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.296483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18370E-01 rms(broyden)= 0.18369E-01 rms(prec ) = 0.19527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 24.8843 8.6244 3.1104 3.1104 2.0316 2.0316 1.7062 1.7062 1.5134 1.5134 1.3314 0.9844 0.9844 0.8123 0.8123 0.5620 0.5620 0.7466 0.7466 0.6588 0.6588 0.5873 0.5686 0.4270 0.1184 0.3765 0.3552 0.3104 0.3104 0.3295 0.3097 0.2917 0.2753 0.2008 0.1961 0.2577 0.2434 0.2439 0.2482 0.1725 0.1691 0.1681 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94873370 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403337.00572941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03247829 PAW double counting = 61634.98482558 -60013.52407109 entropy T*S EENTRO = -0.00132736 eigenvalues EBANDS = -2574.49666545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59280785 eV energy without entropy = -416.59148049 energy(sigma->0) = -416.59236539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.5026010E-01 (-0.1444740E-03) number of electron 674.0000010 magnetization -0.2209222 augmentation part 200.2135281 magnetization -0.1463373 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.032006 electrons x Angstroem Tr[quadrupol] -14406.584944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.941567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16625E-01 rms(broyden)= 0.16625E-01 rms(prec ) = 0.17343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 25.1324 9.6252 3.3180 3.3180 2.2037 2.2037 1.7069 1.7069 1.4842 1.4842 1.3947 0.9675 0.9675 0.8590 0.8590 0.8085 0.8085 0.5620 0.5620 0.6629 0.6629 0.5891 0.5891 0.4632 0.1184 0.3851 0.3604 0.3104 0.3104 0.3336 0.3297 0.3020 0.2916 0.2008 0.1961 0.2744 0.2576 0.2435 0.2435 0.2462 0.1725 0.1691 0.1681 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59384434 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403337.39562006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98813904 PAW double counting = 61631.53031188 -60010.05897751 entropy T*S EENTRO = -0.00132938 eigenvalues EBANDS = -2573.76838415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64306794 eV energy without entropy = -416.64173856 energy(sigma->0) = -416.64262482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.5666940E-01 (-0.9864197E-04) number of electron 674.0000010 magnetization -0.1585561 augmentation part 200.2112361 magnetization -0.0901222 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.023135 electrons x Angstroem Tr[quadrupol] -14406.513098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.680597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14644E-01 rms(broyden)= 0.14644E-01 rms(prec ) = 0.16784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 25.1552 9.6728 2.7522 1.6810 1.6810 2.1624 2.1624 1.9095 1.2111 1.2111 1.2113 1.0609 0.9014 0.9014 0.6647 0.6647 0.6406 0.6406 0.5654 0.4715 0.1246 0.3948 0.3564 0.3313 0.3241 0.3103 0.3103 0.1722 0.1669 0.1683 0.1687 0.1961 0.2004 0.2905 0.2905 0.2731 0.2561 0.2458 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33288895 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403337.35759681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93814926 PAW double counting = 61629.58629749 -60008.11008909 entropy T*S EENTRO = -0.00145406 eigenvalues EBANDS = -2573.55688097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69973734 eV energy without entropy = -416.69828328 energy(sigma->0) = -416.69925265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11131 total energy-change (2. order) :-0.2356792E-01 (-0.5202868E-04) number of electron 674.0000010 magnetization -0.0940014 augmentation part 200.2058652 magnetization -0.0455140 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.009020 electrons x Angstroem Tr[quadrupol] -14406.626590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.292254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90038E-02 rms(broyden)= 0.90029E-02 rms(prec ) = 0.10279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 25.0826 10.1978 2.7403 2.3106 2.3106 1.6808 1.6808 2.0602 1.2519 1.2519 1.3412 1.0709 0.8472 0.8472 0.6537 0.6537 0.6917 0.6917 0.5327 0.5327 0.4536 0.1271 0.4028 0.3603 0.1722 0.1669 0.1687 0.1683 0.1961 0.2003 0.3121 0.3121 0.3244 0.3097 0.2928 0.2883 0.2723 0.2565 0.2454 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94455923 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403341.71916935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93845306 PAW double counting = 61625.93573740 -60004.42033500 entropy T*S EENTRO = -0.00143957 eigenvalues EBANDS = -2568.87005893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72330526 eV energy without entropy = -416.72186569 energy(sigma->0) = -416.72282540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.2323985E-01 (-0.2610656E-04) number of electron 674.0000010 magnetization 0.0146982 augmentation part 200.2035884 magnetization 0.0478802 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.002260 electrons x Angstroem Tr[quadrupol] -14406.662447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.073226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57562E-02 rms(broyden)= 0.57557E-02 rms(prec ) = 0.63291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5685 24.8149 10.8757 2.7433 2.5740 2.5740 1.6517 1.6517 2.0913 1.5437 1.2672 1.2672 1.0825 0.9338 0.9338 0.7559 0.7559 0.6624 0.6624 0.5938 0.5938 0.4806 0.1124 0.3963 0.3612 0.1723 0.1669 0.1688 0.1681 0.1961 0.2005 0.3385 0.3123 0.3123 0.3205 0.3088 0.2917 0.2795 0.2703 0.2573 0.2432 0.2432 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72553325 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403343.14125025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92069621 PAW double counting = 61625.41153609 -60003.89623698 entropy T*S EENTRO = -0.00151482 eigenvalues EBANDS = -2567.23425649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74654511 eV energy without entropy = -416.74503028 energy(sigma->0) = -416.74604017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.1350106E-01 (-0.2395562E-04) number of electron 674.0000010 magnetization 0.0463133 augmentation part 200.2022040 magnetization 0.0523588 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.005776 electrons x Angstroem Tr[quadrupol] -14406.716263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.187142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41672E-02 rms(broyden)= 0.41666E-02 rms(prec ) = 0.47477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5624 24.7133 11.2198 2.7500 2.7500 2.7434 1.6605 1.6605 2.0790 1.7464 1.2148 1.2148 1.0859 1.0043 1.0043 0.7721 0.7721 0.6626 0.6626 0.6003 0.6003 0.4838 0.4574 0.1162 0.3877 0.3602 0.3250 0.3250 0.3105 0.3105 0.1723 0.1669 0.1688 0.1682 0.1961 0.2004 0.2962 0.2942 0.2740 0.2659 0.2559 0.2452 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46516423 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403345.00031218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91334954 PAW double counting = 61624.61021236 -60003.09074900 entropy T*S EENTRO = -0.00156546 eigenvalues EBANDS = -2565.12509354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76004616 eV energy without entropy = -416.75848070 energy(sigma->0) = -416.75952434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9309 total energy-change (2. order) :-0.4313938E-02 (-0.8234037E-05) number of electron 674.0000010 magnetization -0.0089125 augmentation part 200.2023472 magnetization -0.0134632 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.011581 electrons x Angstroem Tr[quadrupol] -14406.759807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.375250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36725E-02 rms(broyden)= 0.36721E-02 rms(prec ) = 0.46838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 24.8088 11.6921 2.7343 2.7343 2.7615 2.7615 1.6458 1.6458 1.7622 1.2430 1.2430 1.2205 0.8917 0.8917 0.9832 0.8091 0.8091 0.6665 0.6665 0.6050 0.5934 0.4831 0.1218 0.3960 0.3600 0.3600 0.1723 0.1669 0.1682 0.1689 0.1961 0.2004 0.3082 0.3082 0.3193 0.3193 0.2939 0.2880 0.2732 0.2556 0.2556 0.2432 0.2432 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27705322 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403346.19864071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91137031 PAW double counting = 61623.78425411 -60002.26236661 entropy T*S EENTRO = -0.00158175 eigenvalues EBANDS = -2563.74339657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76436010 eV energy without entropy = -416.76277836 energy(sigma->0) = -416.76383285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8948 total energy-change (2. order) :-0.2934913E-02 (-0.8467187E-05) number of electron 674.0000010 magnetization -0.0044324 augmentation part 200.2030084 magnetization -0.0007953 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.018005 electrons x Angstroem Tr[quadrupol] -14406.810989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.637133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32839E-02 rms(broyden)= 0.32836E-02 rms(prec ) = 0.41941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 15.8092 9.2975 3.3073 2.3846 2.3846 1.5265 1.5265 1.6593 1.2684 1.2684 1.4134 0.8596 0.8596 0.8367 0.6320 0.6320 0.6564 0.6564 0.5926 0.4103 0.3861 0.3671 0.1451 0.1946 0.1718 0.1698 0.1669 0.1680 0.3343 0.3238 0.3092 0.2288 0.2942 0.2852 0.2672 0.2731 0.2481 0.2481 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01516458 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403347.29536331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90798448 PAW double counting = 61622.65977381 -60001.13768694 entropy T*S EENTRO = -0.00157118 eigenvalues EBANDS = -2562.38454437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76729501 eV energy without entropy = -416.76572383 energy(sigma->0) = -416.76677129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6482 total energy-change (2. order) : 0.2234676E-03 (-0.1292261E-05) number of electron 674.0000010 magnetization -0.0189744 augmentation part 200.2033497 magnetization -0.0155635 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.017979 electrons x Angstroem Tr[quadrupol] -14406.811861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.689857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20687E-02 rms(broyden)= 0.20684E-02 rms(prec ) = 0.27977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 16.3765 9.3500 3.5134 2.3585 2.3585 1.5216 1.5216 1.7085 1.4188 1.4188 1.3615 0.9065 0.9065 0.8407 0.6386 0.6386 0.6573 0.6573 0.6189 0.4950 0.1332 0.3956 0.3738 0.3652 0.1721 0.1668 0.1690 0.1680 0.1944 0.3247 0.3247 0.3013 0.2942 0.2279 0.2791 0.2657 0.2476 0.2476 0.2432 0.2432 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96244045 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403347.39754122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90952055 PAW double counting = 61623.00900487 -60001.48883064 entropy T*S EENTRO = -0.00155276 eigenvalues EBANDS = -2562.22906068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76707155 eV energy without entropy = -416.76551878 energy(sigma->0) = -416.76655396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6919 total energy-change (2. order) :-0.7344041E-03 (-0.1435816E-05) number of electron 674.0000010 magnetization -0.0052827 augmentation part 200.2033659 magnetization 0.0006670 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.019974 electrons x Angstroem Tr[quadrupol] -14406.819205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.945195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20744E-02 rms(broyden)= 0.20741E-02 rms(prec ) = 0.28396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 16.3888 9.6391 3.7668 2.4339 2.4339 1.5325 1.5325 1.6751 1.3304 1.3304 1.3772 1.3772 0.8746 0.8746 0.8511 0.6439 0.6439 0.6527 0.6527 0.6119 0.4152 0.3955 0.1328 0.3587 0.3547 0.1947 0.1721 0.1668 0.1691 0.1680 0.3246 0.3180 0.2258 0.2926 0.2926 0.2809 0.2680 0.2701 0.2476 0.2476 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70710021 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403347.81311283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90950708 PAW double counting = 61623.04644780 -60001.52702141 entropy T*S EENTRO = -0.00156190 eigenvalues EBANDS = -2561.55811281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76780595 eV energy without entropy = -416.76624405 energy(sigma->0) = -416.76728532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6843 total energy-change (2. order) :-0.4187033E-03 (-0.1315556E-05) number of electron 674.0000010 magnetization -0.0079274 augmentation part 200.2028424 magnetization -0.0054111 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.022943 electrons x Angstroem Tr[quadrupol] -14406.854045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.154102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10008E-02 rms(broyden)= 0.10002E-02 rms(prec ) = 0.13325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 16.4900 9.7069 4.1573 2.4640 2.4640 1.5212 1.5212 1.7073 1.7073 1.3985 1.3985 1.3721 0.8598 0.8598 0.8476 0.6602 0.6602 0.6159 0.6159 0.6270 0.6046 0.1279 0.3867 0.3955 0.3636 0.1948 0.1722 0.1669 0.1690 0.1679 0.3369 0.3242 0.2237 0.3141 0.2931 0.2886 0.2808 0.2661 0.2701 0.2475 0.2475 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49819029 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403348.79348944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91160455 PAW double counting = 61623.50009846 -60001.98237154 entropy T*S EENTRO = -0.00156882 eigenvalues EBANDS = -2560.36963605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76822465 eV energy without entropy = -416.76665583 energy(sigma->0) = -416.76770171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6238 total energy-change (2. order) :-0.2684665E-03 (-0.8524556E-06) number of electron 674.0000010 magnetization -0.0073954 augmentation part 200.2029953 magnetization -0.0049725 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.025106 electrons x Angstroem Tr[quadrupol] -14406.875602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.337815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63626E-03 rms(broyden)= 0.63546E-03 rms(prec ) = 0.77647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 16.8545 10.2872 4.4030 2.4790 2.4790 1.4640 1.4640 1.8819 1.7154 1.4685 1.4685 1.3715 0.8868 0.8868 0.8466 0.7508 0.6650 0.6650 0.6353 0.6353 0.6191 0.5621 0.1278 0.3965 0.3718 0.3654 0.1722 0.1668 0.1691 0.1680 0.1944 0.3313 0.3237 0.3085 0.2185 0.2933 0.2825 0.2825 0.2697 0.2600 0.2475 0.2475 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31447389 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403349.38303379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91213206 PAW double counting = 61623.37339961 -60001.85527981 entropy T*S EENTRO = -0.00156994 eigenvalues EBANDS = -2559.59756304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76849312 eV energy without entropy = -416.76692318 energy(sigma->0) = -416.76796981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5118 total energy-change (2. order) :-0.1725775E-03 (-0.3988535E-06) number of electron 674.0000010 magnetization -0.0013433 augmentation part 200.2030724 magnetization 0.0008511 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.026271 electrons x Angstroem Tr[quadrupol] -14406.883559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.478314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62898E-03 rms(broyden)= 0.62821E-03 rms(prec ) = 0.75905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 13.7979 9.9572 4.1538 2.4283 2.4283 2.0151 1.6192 1.6192 1.4175 1.2075 1.2075 0.8892 0.8892 0.9633 0.7561 0.6880 0.6880 0.6053 0.5698 0.1345 0.3968 0.3841 0.3703 0.1721 0.1685 0.1680 0.1670 0.2135 0.3324 0.3132 0.3132 0.3054 0.2849 0.2849 0.2728 0.2662 0.2351 0.2425 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17397287 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403349.67408504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91230975 PAW double counting = 61623.25468484 -60001.73601759 entropy T*S EENTRO = -0.00156861 eigenvalues EBANDS = -2559.16690982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76866570 eV energy without entropy = -416.76709709 energy(sigma->0) = -416.76814283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4234 total energy-change (2. order) :-0.1171301E-03 (-0.1947856E-06) number of electron 674.0000010 magnetization 0.0008852 augmentation part 200.2030214 magnetization 0.0017155 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.026937 electrons x Angstroem Tr[quadrupol] -14406.891912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.515774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30877E-03 rms(broyden)= 0.30721E-03 rms(prec ) = 0.38732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 13.9420 10.2506 4.2296 2.4974 2.4974 2.0034 1.6096 1.6096 1.5360 1.2540 1.2540 0.8943 0.8943 0.9674 0.8210 0.6878 0.6878 0.6567 0.6015 0.5114 0.1344 0.3981 0.3803 0.3698 0.1721 0.1685 0.1681 0.1670 0.3319 0.2129 0.3070 0.3070 0.2866 0.2866 0.2786 0.2317 0.2693 0.2603 0.2425 0.2475 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.13651164 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403349.90643585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91265550 PAW double counting = 61623.25098477 -60001.73202367 entropy T*S EENTRO = -0.00157067 eigenvalues EBANDS = -2558.89785245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76878283 eV energy without entropy = -416.76721215 energy(sigma->0) = -416.76825927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.6815365E-04 (-0.1028074E-06) number of electron 674.0000010 magnetization 0.0008850 augmentation part 200.2029778 magnetization 0.0011854 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.027552 electrons x Angstroem Tr[quadrupol] -14406.895627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.632606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23656E-03 rms(broyden)= 0.23453E-03 rms(prec ) = 0.28940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 13.9151 10.3587 4.2833 2.5409 2.5409 1.9532 1.9532 1.5872 1.5872 1.1465 1.1465 1.0906 0.9004 0.9004 0.9523 0.6886 0.6886 0.6911 0.6129 0.5772 0.1344 0.3993 0.3932 0.3765 0.3707 0.1721 0.1685 0.1680 0.1670 0.2127 0.3305 0.3148 0.3041 0.2311 0.2901 0.2836 0.2744 0.2662 0.2551 0.2427 0.2476 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01967908 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403350.10982552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91297042 PAW double counting = 61623.23464930 -60001.71558486 entropy T*S EENTRO = -0.00157053 eigenvalues EBANDS = -2558.57811678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76885098 eV energy without entropy = -416.76728045 energy(sigma->0) = -416.76832747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3725 total energy-change (2. order) :-0.6493384E-04 (-0.7890107E-07) number of electron 674.0000010 magnetization 0.0008370 augmentation part 200.2029783 magnetization 0.0009117 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.028070 electrons x Angstroem Tr[quadrupol] -14406.898104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.747025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15173E-03 rms(broyden)= 0.14856E-03 rms(prec ) = 0.19461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 13.9265 10.4828 4.3623 2.6591 2.6591 2.1696 2.1696 1.5856 1.5856 1.4204 1.1099 1.1099 0.8987 0.8987 0.9487 0.7586 0.6567 0.6567 0.6540 0.6048 0.5394 0.1341 0.3995 0.3798 0.3701 0.1721 0.1670 0.1685 0.1681 0.2127 0.3333 0.3279 0.3093 0.3035 0.2314 0.2883 0.2826 0.2669 0.2704 0.2535 0.2426 0.2477 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90525931 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403350.27710617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91311795 PAW double counting = 61623.18247831 -60001.66319426 entropy T*S EENTRO = -0.00157175 eigenvalues EBANDS = -2558.29684721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76891592 eV energy without entropy = -416.76734417 energy(sigma->0) = -416.76839200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4536 total energy-change (2. order) :-0.6927982E-04 (-0.1240532E-06) number of electron 674.0000010 magnetization -0.0001124 augmentation part 200.2030245 magnetization -0.0001527 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.027220 electrons x Angstroem Tr[quadrupol] -14406.957941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.638353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10430E-02 rms(broyden)= 0.10425E-02 rms(prec ) = 0.15380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 14.2739 10.5645 4.3952 2.6763 2.6763 2.2264 2.2264 1.6117 1.6117 1.4150 1.1267 1.1267 0.9016 0.9016 0.9487 0.7792 0.6963 0.6963 0.6336 0.6336 0.6042 0.0275 0.4660 0.3994 0.3796 0.3698 0.1723 0.1670 0.1685 0.1680 0.2129 0.3331 0.3270 0.3072 0.3009 0.2263 0.2838 0.2811 0.2710 0.2710 0.2524 0.2424 0.2467 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01393310 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403350.42031711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91323019 PAW double counting = 61623.11647040 -60001.59695235 entropy T*S EENTRO = -0.00156956 eigenvalues EBANDS = -2559.26272778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76898520 eV energy without entropy = -416.76741564 energy(sigma->0) = -416.76846201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2390 total energy-change (2. order) :-0.1546853E-04 (-0.6672647E-08) number of electron 674.0000010 magnetization -0.0018071 augmentation part 200.2030291 magnetization -0.0016566 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.026926 electrons x Angstroem Tr[quadrupol] -14406.982500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.149428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94338E-03 rms(broyden)= 0.94288E-03 rms(prec ) = 0.14006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 10.8382 6.4019 4.1776 2.7286 2.7286 2.2845 1.3471 1.3471 1.3095 1.0223 1.0223 1.2121 0.9926 0.8074 0.8074 0.8797 0.7558 0.0272 0.6642 0.5943 0.5943 0.4441 0.3940 0.3726 0.1684 0.1680 0.1670 0.2045 0.3278 0.3278 0.3089 0.3089 0.2301 0.2428 0.2452 0.2513 0.2795 0.2795 0.2812 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50285768 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403350.41450498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91316639 PAW double counting = 61623.10771691 -60001.58824767 entropy T*S EENTRO = -0.00157034 eigenvalues EBANDS = -2559.75736656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76900066 eV energy without entropy = -416.76743033 energy(sigma->0) = -416.76847722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2211 total energy-change (2. order) :-0.8404393E-05 (-0.1075693E-08) number of electron 674.0000010 magnetization -0.0018071 augmentation part 200.2030291 magnetization -0.0016566 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.026921 electrons x Angstroem Tr[quadrupol] -14406.994445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.091567 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74385312 Ewald energy TEWEN = 353461.51831458 -Hartree energ DENC = -403350.39260544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91306146 PAW double counting = 61623.10253759 -60001.58317252 entropy T*S EENTRO = -0.00157025 eigenvalues EBANDS = -2560.02006092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76900907 eV energy without entropy = -416.76743882 energy(sigma->0) = -416.76848565 -------------------------------------------------------------------------------------------------------- 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 -73.9002 2 -73.8926 3 -73.8932 4 -73.9026 5 -73.9009 6 -73.9034 7 -73.8971 8 -73.9068 9 -73.9102 10 -73.8909 11 -73.9020 12 -73.8895 13 -73.9062 14 -73.8988 15 -73.9044 16 -73.8945 17 -74.4135 18 -74.4263 19 -74.4118 20 -74.4144 21 -74.4121 22 -74.4272 23 -74.4115 24 -74.4319 25 -74.4168 26 -74.4144 27 -74.4170 28 -74.4137 29 -74.4252 30 -74.4208 31 -74.4220 32 -74.4249 33 -74.4432 34 -74.4142 35 -74.4394 36 -74.4201 37 -74.4122 38 -74.4036 39 -74.4159 40 -74.4160 41 -74.4167 42 -74.4161 43 -74.4182 44 -74.4148 45 -74.4014 46 -74.4161 47 -74.4405 48 -74.4069 49 -73.9195 50 -73.8847 51 -73.9293 52 -73.8973 53 -73.9611 54 -73.8710 55 -73.9095 56 -73.9009 57 -73.9006 58 -73.8983 59 -73.8983 60 -73.8976 61 -73.9118 62 -73.9373 63 -73.8853 64 -73.9069 65 -40.1294 66 -40.2544 67 -39.8294 68 -40.2213 69 -77.2742 70 -76.4360 71 -75.8725 72 -76.1334 73 -94.6770 E-fermi : -0.2485 XC(G=0): -5.1413 alpha+bet : -5.3837 Fermi energy: -0.2484515433 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2494 1.00000 2 -21.4533 1.00000 3 -20.9644 1.00000 4 -20.2729 1.00000 5 -10.7815 1.00000 6 -10.0881 1.00000 7 -9.8473 1.00000 8 -8.8138 1.00000 9 -8.4872 1.00000 10 -8.0167 1.00000 11 -8.0130 1.00000 12 -8.0116 1.00000 13 -8.0106 1.00000 14 -8.0073 1.00000 15 -8.0026 1.00000 16 -7.3875 1.00000 17 -7.3281 1.00000 18 -7.1022 1.00000 19 -7.0816 1.00000 20 -7.0784 1.00000 21 -7.0521 1.00000 22 -6.9414 1.00000 23 -6.9381 1.00000 24 -6.9372 1.00000 25 -6.9334 1.00000 26 -6.9230 1.00000 27 -6.9180 1.00000 28 -6.9156 1.00000 29 -6.9134 1.00000 30 -6.8897 1.00000 31 -6.4804 1.00000 32 -6.4765 1.00000 33 -6.4755 1.00000 34 -6.3555 1.00000 35 -6.3488 1.00000 36 -6.1985 1.00000 37 -6.1792 1.00000 38 -6.1772 1.00000 39 -6.1746 1.00000 40 -6.1698 1.00000 41 -6.1681 1.00000 42 -6.1675 1.00000 43 -6.1651 1.00000 44 -6.1635 1.00000 45 -6.1625 1.00000 46 -6.1603 1.00000 47 -6.1586 1.00000 48 -6.1568 1.00000 49 -6.1543 1.00000 50 -6.1524 1.00000 51 -6.0723 1.00000 52 -6.0680 1.00000 53 -6.0656 1.00000 54 -6.0146 1.00000 55 -6.0095 1.00000 56 -6.0072 1.00000 57 -6.0050 1.00000 58 -6.0034 1.00000 59 -6.0003 1.00000 60 -5.8538 1.00000 61 -5.8191 1.00000 62 -5.8111 1.00000 63 -5.8096 1.00000 64 -5.8073 1.00000 65 -5.8004 1.00000 66 -5.6937 1.00000 67 -5.6911 1.00000 68 -5.6852 1.00000 69 -5.6832 1.00000 70 -5.6811 1.00000 71 -5.6790 1.00000 72 -5.5218 1.00000 73 -5.3770 1.00000 74 -5.3394 1.00000 75 -5.3366 1.00000 76 -5.3349 1.00000 77 -5.3329 1.00000 78 -5.3274 1.00000 79 -5.2891 1.00000 80 -5.2438 1.00000 81 -5.2358 1.00000 82 -5.2028 1.00000 83 -5.1866 1.00000 84 -5.1763 1.00000 85 -5.1716 1.00000 86 -5.1694 1.00000 87 -5.1674 1.00000 88 -5.1536 1.00000 89 -5.1366 1.00000 90 -5.1326 1.00000 91 -5.1306 1.00000 92 -5.1296 1.00000 93 -5.1282 1.00000 94 -5.1075 1.00000 95 -4.7417 1.00000 96 -4.7349 1.00000 97 -4.7261 1.00000 98 -4.7195 1.00000 99 -4.7173 1.00000 100 -4.7124 1.00000 101 -4.6770 1.00000 102 -4.6716 1.00000 103 -4.6691 1.00000 104 -4.6647 1.00000 105 -4.6630 1.00000 106 -4.6617 1.00000 107 -4.6597 1.00000 108 -4.6586 1.00000 109 -4.6575 1.00000 110 -4.6559 1.00000 111 -4.6495 1.00000 112 -4.6299 1.00000 113 -4.5415 1.00000 114 -4.5323 1.00000 115 -4.5286 1.00000 116 -4.5278 1.00000 117 -4.5250 1.00000 118 -4.5238 1.00000 119 -4.3134 1.00000 120 -4.2607 1.00000 121 -4.2431 1.00000 122 -4.2408 1.00000 123 -4.2377 1.00000 124 -4.2283 1.00000 125 -4.2248 1.00000 126 -4.2224 1.00000 127 -4.2179 1.00000 128 -4.1540 1.00000 129 -4.1513 1.00000 130 -4.1466 1.00000 131 -4.1133 1.00000 132 -4.0989 1.00000 133 -4.0888 1.00000 134 -4.0878 1.00000 135 -4.0798 1.00000 136 -4.0702 1.00000 137 -4.0697 1.00000 138 -4.0575 1.00000 139 -3.9380 1.00000 140 -3.9331 1.00000 141 -3.9327 1.00000 142 -3.9284 1.00000 143 -3.9231 1.00000 144 -3.9188 1.00000 145 -3.9153 1.00000 146 -3.9150 1.00000 147 -3.8948 1.00000 148 -3.8047 1.00000 149 -3.8028 1.00000 150 -3.7098 1.00000 151 -3.7053 1.00000 152 -3.7004 1.00000 153 -3.6976 1.00000 154 -3.6933 1.00000 155 -3.6891 1.00000 156 -3.6173 1.00000 157 -3.6136 1.00000 158 -3.6034 1.00000 159 -3.5823 1.00000 160 -3.4512 1.00000 161 -3.4483 1.00000 162 -3.4445 1.00000 163 -3.4422 1.00000 164 -3.4388 1.00000 165 -3.4369 1.00000 166 -3.3495 1.00000 167 -3.3423 1.00000 168 -3.3419 1.00000 169 -3.3360 1.00000 170 -3.3308 1.00000 171 -3.3257 1.00000 172 -3.3199 1.00000 173 -3.2967 1.00000 174 -3.2900 1.00000 175 -3.2721 1.00000 176 -3.2685 1.00000 177 -3.2587 1.00000 178 -3.2567 1.00000 179 -3.2521 1.00000 180 -3.2490 1.00000 181 -3.2468 1.00000 182 -3.2451 1.00000 183 -3.2440 1.00000 184 -3.2399 1.00000 185 -3.2365 1.00000 186 -3.2358 1.00000 187 -3.2320 1.00000 188 -3.2291 1.00000 189 -3.2274 1.00000 190 -3.2215 1.00000 191 -3.2199 1.00000 192 -3.2171 1.00000 193 -3.2071 1.00000 194 -3.1304 1.00000 195 -3.1178 1.00000 196 -3.1083 1.00000 197 -3.1023 1.00000 198 -3.1001 1.00000 199 -3.0937 1.00000 200 -3.0593 1.00000 201 -3.0532 1.00000 202 -3.0496 1.00000 203 -3.0374 1.00000 204 -3.0339 1.00000 205 -3.0287 1.00000 206 -2.9807 1.00000 207 -2.9786 1.00000 208 -2.9592 1.00000 209 -2.9449 1.00000 210 -2.9399 1.00000 211 -2.9300 1.00000 212 -2.9214 1.00000 213 -2.9161 1.00000 214 -2.9070 1.00000 215 -2.8580 1.00000 216 -2.7304 1.00000 217 -2.6836 1.00000 218 -2.5493 1.00000 219 -2.5456 1.00000 220 -2.5390 1.00000 221 -2.5371 1.00000 222 -2.5329 1.00000 223 -2.5317 1.00000 224 -2.4813 1.00000 225 -2.4784 1.00000 226 -2.4731 1.00000 227 -2.4722 1.00000 228 -2.4698 1.00000 229 -2.4634 1.00000 230 -2.4222 1.00000 231 -2.4152 1.00000 232 -2.4107 1.00000 233 -2.3647 1.00000 234 -2.3500 1.00000 235 -2.3401 1.00000 236 -2.2821 1.00000 237 -2.2749 1.00000 238 -2.2688 1.00000 239 -2.2681 1.00000 240 -2.2634 1.00000 241 -2.2628 1.00000 242 -2.2574 1.00000 243 -2.1877 1.00000 244 -2.1795 1.00000 245 -2.1756 1.00000 246 -2.1680 1.00000 247 -2.1121 1.00000 248 -2.0643 1.00000 249 -1.9000 1.00000 250 -1.8902 1.00000 251 -1.8811 1.00000 252 -1.8776 1.00000 253 -1.8765 1.00000 254 -1.8714 1.00000 255 -1.8381 1.00000 256 -1.8194 1.00000 257 -1.8035 1.00000 258 -1.8000 1.00000 259 -1.7944 1.00000 260 -1.7914 1.00000 261 -1.7902 1.00000 262 -1.7864 1.00000 263 -1.7651 1.00000 264 -1.7623 1.00000 265 -1.7594 1.00000 266 -1.7561 1.00000 267 -1.7534 1.00000 268 -1.7490 1.00000 269 -1.5948 1.00000 270 -1.5887 1.00000 271 -1.5833 1.00000 272 -1.5773 1.00000 273 -1.5741 1.00000 274 -1.5736 1.00000 275 -1.5419 1.00000 276 -1.5188 1.00000 277 -1.5150 1.00000 278 -1.5100 1.00000 279 -1.4989 1.00000 280 -1.4760 1.00000 281 -1.4722 1.00000 282 -1.4625 1.00000 283 -1.4602 1.00000 284 -1.4545 1.00000 285 -1.4414 1.00000 286 -1.4283 1.00000 287 -1.4220 1.00000 288 -1.3370 1.00000 289 -1.3134 1.00000 290 -1.3084 1.00000 291 -1.3052 1.00000 292 -1.2997 1.00000 293 -1.2923 1.00000 294 -1.2891 1.00000 295 -1.1945 1.00000 296 -1.1923 1.00000 297 -1.1881 1.00000 298 -1.0175 1.00000 299 -1.0051 1.00000 300 -0.9841 1.00000 301 -0.7903 1.00000 302 -0.7862 1.00000 303 -0.7820 1.00000 304 -0.7816 1.00000 305 -0.7777 1.00000 306 -0.7771 1.00000 307 -0.7185 1.00000 308 -0.7140 1.00000 309 -0.6375 1.00000 310 -0.5956 1.00000 311 -0.5845 1.00000 312 -0.5808 1.00000 313 -0.5778 1.00000 314 -0.5618 1.00000 315 -0.5312 1.00000 316 -0.4692 1.00000 317 -0.4550 1.00000 318 -0.4385 1.00000 319 -0.3808 1.00059 320 -0.3790 1.00070 321 -0.3773 1.00081 322 -0.2745 0.88184 323 -0.2616 0.71390 324 -0.2190 0.08463 325 -0.2169 0.06654 326 -0.2135 0.04077 327 -0.2123 0.03227 328 -0.2072 0.00401 329 -0.2038 -0.01007 330 -0.2024 -0.01487 331 -0.2006 -0.01996 332 -0.1997 -0.02233 333 -0.1921 -0.03379 334 -0.1919 -0.03391 335 -0.1841 -0.03491 336 -0.1496 -0.00861 337 -0.1487 -0.00811 338 -0.1456 -0.00660 339 -0.0074 -0.00000 340 0.0138 -0.00000 341 0.0208 -0.00000 342 0.0289 -0.00000 343 0.0301 -0.00000 344 0.0326 -0.00000 345 0.0338 -0.00000 346 0.0463 -0.00000 347 0.0498 -0.00000 348 0.0530 -0.00000 349 0.0555 -0.00000 350 0.0590 -0.00000 351 0.0615 -0.00000 352 0.0648 -0.00000 353 0.1351 -0.00000 354 0.3367 -0.00000 355 0.3385 -0.00000 356 0.3399 -0.00000 357 0.3641 -0.00000 358 0.3644 -0.00000 359 0.3663 -0.00000 360 0.4279 -0.00000 361 0.6952 -0.00000 362 0.7086 -0.00000 363 0.7281 -0.00000 364 1.6015 0.00000 365 1.8176 0.00000 366 1.8195 0.00000 367 1.8197 0.00000 368 1.8209 0.00000 369 1.8222 0.00000 370 1.8255 0.00000 371 2.0805 0.00000 372 2.1171 0.00000 373 2.1333 0.00000 374 2.1370 0.00000 375 2.1446 0.00000 376 2.1535 0.00000 377 2.1754 0.00000 378 2.1880 0.00000 379 2.2686 0.00000 380 2.3460 0.00000 381 2.3569 0.00000 382 2.3591 0.00000 383 2.3598 0.00000 384 2.3786 0.00000 385 2.4096 0.00000 386 2.4855 0.00000 387 2.4932 0.00000 388 2.5006 0.00000 389 2.8291 0.00000 390 2.8349 0.00000 391 2.8450 0.00000 392 3.4240 0.00000 393 3.4623 0.00000 394 3.4691 0.00000 395 3.4849 0.00000 396 3.5042 0.00000 397 3.5373 0.00000 398 4.3479 0.00000 399 4.3807 0.00000 400 4.4370 0.00000 401 4.4533 0.00000 402 4.4913 0.00000 403 4.5506 0.00000 404 4.8033 0.00000 405 5.1866 0.00000 406 5.1986 0.00000 407 5.2999 0.00000 408 5.3302 0.00000 409 5.3433 0.00000 410 5.3677 0.00000 411 5.3809 0.00000 412 5.4625 0.00000 413 5.5102 0.00000 414 5.5725 0.00000 415 5.7271 0.00000 416 5.7829 0.00000 417 5.7944 0.00000 418 5.8551 0.00000 419 5.8986 0.00000 420 5.9177 0.00000 421 5.9452 0.00000 422 6.1389 0.00000 423 6.2990 0.00000 424 6.3060 0.00000 425 6.3678 0.00000 426 6.3715 0.00000 427 6.3990 0.00000 428 6.4397 0.00000 429 6.5569 0.00000 430 6.5807 0.00000 431 6.6931 0.00000 432 6.7677 0.00000 433 6.7937 0.00000 434 6.8289 0.00000 435 6.9091 0.00000 436 6.9929 0.00000 437 7.0373 0.00000 438 7.0767 0.00000 439 7.1229 0.00000 440 7.1400 0.00000 441 7.1486 0.00000 442 7.1866 0.00000 443 7.2563 0.00000 444 7.2871 0.00000 445 7.3017 0.00000 446 7.3341 0.00000 447 7.3791 0.00000 448 7.4655 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2493 1.00000 2 -21.4531 1.00000 3 -20.9643 1.00000 4 -20.2728 1.00000 5 -10.7813 1.00000 6 -10.0865 1.00000 7 -9.6054 1.00000 8 -8.9277 1.00000 9 -8.8130 1.00000 10 -8.3171 1.00000 11 -8.3152 1.00000 12 -8.2475 1.00000 13 -7.6115 1.00000 14 -7.4283 1.00000 15 -7.4250 1.00000 16 -7.2982 1.00000 17 -7.1744 1.00000 18 -7.1037 1.00000 19 -7.0956 1.00000 20 -7.0903 1.00000 21 -7.0794 1.00000 22 -6.9987 1.00000 23 -6.9093 1.00000 24 -6.9068 1.00000 25 -6.8542 1.00000 26 -6.7536 1.00000 27 -6.7522 1.00000 28 -6.7156 1.00000 29 -6.6872 1.00000 30 -6.6850 1.00000 31 -6.5860 1.00000 32 -6.5794 1.00000 33 -6.5488 1.00000 34 -6.4713 1.00000 35 -6.4697 1.00000 36 -6.4602 1.00000 37 -6.3701 1.00000 38 -6.3578 1.00000 39 -6.3521 1.00000 40 -6.3477 1.00000 41 -6.3428 1.00000 42 -6.3254 1.00000 43 -6.3225 1.00000 44 -6.2178 1.00000 45 -6.2113 1.00000 46 -6.2009 1.00000 47 -6.1621 1.00000 48 -6.1105 1.00000 49 -6.1054 1.00000 50 -6.0411 1.00000 51 -6.0394 1.00000 52 -6.0147 1.00000 53 -6.0109 1.00000 54 -5.9917 1.00000 55 -5.9856 1.00000 56 -5.9775 1.00000 57 -5.9620 1.00000 58 -5.9518 1.00000 59 -5.9493 1.00000 60 -5.9414 1.00000 61 -5.9367 1.00000 62 -5.9348 1.00000 63 -5.9292 1.00000 64 -5.8550 1.00000 65 -5.8499 1.00000 66 -5.7820 1.00000 67 -5.7789 1.00000 68 -5.7257 1.00000 69 -5.6937 1.00000 70 -5.6866 1.00000 71 -5.6175 1.00000 72 -5.6045 1.00000 73 -5.5948 1.00000 74 -5.5878 1.00000 75 -5.5257 1.00000 76 -5.5220 1.00000 77 -5.4791 1.00000 78 -5.4133 1.00000 79 -5.3971 1.00000 80 -5.3336 1.00000 81 -5.2863 1.00000 82 -5.2561 1.00000 83 -5.2218 1.00000 84 -5.2177 1.00000 85 -5.1740 1.00000 86 -5.1584 1.00000 87 -5.1338 1.00000 88 -5.0696 1.00000 89 -5.0612 1.00000 90 -5.0470 1.00000 91 -5.0427 1.00000 92 -5.0063 1.00000 93 -5.0000 1.00000 94 -4.9803 1.00000 95 -4.9628 1.00000 96 -4.9324 1.00000 97 -4.8798 1.00000 98 -4.8755 1.00000 99 -4.8200 1.00000 100 -4.8140 1.00000 101 -4.7745 1.00000 102 -4.7708 1.00000 103 -4.7500 1.00000 104 -4.7433 1.00000 105 -4.7346 1.00000 106 -4.7000 1.00000 107 -4.6967 1.00000 108 -4.6231 1.00000 109 -4.6199 1.00000 110 -4.5969 1.00000 111 -4.5749 1.00000 112 -4.5531 1.00000 113 -4.5482 1.00000 114 -4.5043 1.00000 115 -4.5007 1.00000 116 -4.4678 1.00000 117 -4.3816 1.00000 118 -4.3644 1.00000 119 -4.3524 1.00000 120 -4.3225 1.00000 121 -4.3175 1.00000 122 -4.2616 1.00000 123 -4.2474 1.00000 124 -4.2010 1.00000 125 -4.1679 1.00000 126 -4.1600 1.00000 127 -4.1557 1.00000 128 -4.1375 1.00000 129 -4.1218 1.00000 130 -4.0963 1.00000 131 -4.0631 1.00000 132 -4.0521 1.00000 133 -4.0496 1.00000 134 -4.0379 1.00000 135 -4.0235 1.00000 136 -4.0009 1.00000 137 -3.9828 1.00000 138 -3.9721 1.00000 139 -3.9532 1.00000 140 -3.9447 1.00000 141 -3.9310 1.00000 142 -3.9236 1.00000 143 -3.8927 1.00000 144 -3.8648 1.00000 145 -3.8355 1.00000 146 -3.7695 1.00000 147 -3.7643 1.00000 148 -3.7519 1.00000 149 -3.7467 1.00000 150 -3.7411 1.00000 151 -3.7334 1.00000 152 -3.7089 1.00000 153 -3.6863 1.00000 154 -3.6637 1.00000 155 -3.6506 1.00000 156 -3.6313 1.00000 157 -3.6232 1.00000 158 -3.6107 1.00000 159 -3.5921 1.00000 160 -3.5789 1.00000 161 -3.5492 1.00000 162 -3.5394 1.00000 163 -3.5376 1.00000 164 -3.5298 1.00000 165 -3.5236 1.00000 166 -3.5062 1.00000 167 -3.4864 1.00000 168 -3.4778 1.00000 169 -3.4648 1.00000 170 -3.4258 1.00000 171 -3.4140 1.00000 172 -3.4108 1.00000 173 -3.3936 1.00000 174 -3.3827 1.00000 175 -3.3755 1.00000 176 -3.3656 1.00000 177 -3.3527 1.00000 178 -3.3420 1.00000 179 -3.3357 1.00000 180 -3.3208 1.00000 181 -3.2878 1.00000 182 -3.2601 1.00000 183 -3.2551 1.00000 184 -3.2356 1.00000 185 -3.2270 1.00000 186 -3.2198 1.00000 187 -3.2136 1.00000 188 -3.1997 1.00000 189 -3.1856 1.00000 190 -3.1786 1.00000 191 -3.1744 1.00000 192 -3.1706 1.00000 193 -3.1537 1.00000 194 -3.1476 1.00000 195 -3.1404 1.00000 196 -3.1352 1.00000 197 -3.0762 1.00000 198 -3.0732 1.00000 199 -3.0198 1.00000 200 -2.9930 1.00000 201 -2.9664 1.00000 202 -2.9277 1.00000 203 -2.8881 1.00000 204 -2.8807 1.00000 205 -2.8767 1.00000 206 -2.8667 1.00000 207 -2.8516 1.00000 208 -2.8094 1.00000 209 -2.7642 1.00000 210 -2.7600 1.00000 211 -2.7570 1.00000 212 -2.7499 1.00000 213 -2.7353 1.00000 214 -2.6981 1.00000 215 -2.6010 1.00000 216 -2.5929 1.00000 217 -2.5859 1.00000 218 -2.5795 1.00000 219 -2.5647 1.00000 220 -2.5385 1.00000 221 -2.4365 1.00000 222 -2.4230 1.00000 223 -2.4204 1.00000 224 -2.4193 1.00000 225 -2.4115 1.00000 226 -2.4085 1.00000 227 -2.4056 1.00000 228 -2.4006 1.00000 229 -2.3829 1.00000 230 -2.3806 1.00000 231 -2.3714 1.00000 232 -2.3442 1.00000 233 -2.3303 1.00000 234 -2.3218 1.00000 235 -2.3060 1.00000 236 -2.3015 1.00000 237 -2.2458 1.00000 238 -2.2170 1.00000 239 -2.2101 1.00000 240 -2.1983 1.00000 241 -2.1929 1.00000 242 -2.1567 1.00000 243 -2.1444 1.00000 244 -2.1120 1.00000 245 -2.0657 1.00000 246 -2.0324 1.00000 247 -2.0075 1.00000 248 -1.9828 1.00000 249 -1.9695 1.00000 250 -1.9581 1.00000 251 -1.9408 1.00000 252 -1.9305 1.00000 253 -1.8500 1.00000 254 -1.8385 1.00000 255 -1.8266 1.00000 256 -1.7957 1.00000 257 -1.7526 1.00000 258 -1.7509 1.00000 259 -1.6599 1.00000 260 -1.6453 1.00000 261 -1.6385 1.00000 262 -1.6191 1.00000 263 -1.6145 1.00000 264 -1.6016 1.00000 265 -1.5970 1.00000 266 -1.5555 1.00000 267 -1.5442 1.00000 268 -1.4763 1.00000 269 -1.4544 1.00000 270 -1.4376 1.00000 271 -1.4350 1.00000 272 -1.4286 1.00000 273 -1.4177 1.00000 274 -1.3853 1.00000 275 -1.3689 1.00000 276 -1.3595 1.00000 277 -1.3519 1.00000 278 -1.3476 1.00000 279 -1.3425 1.00000 280 -1.3317 1.00000 281 -1.3128 1.00000 282 -1.3055 1.00000 283 -1.2899 1.00000 284 -1.2632 1.00000 285 -1.2522 1.00000 286 -1.2270 1.00000 287 -1.2191 1.00000 288 -1.1946 1.00000 289 -1.1832 1.00000 290 -1.1472 1.00000 291 -1.1413 1.00000 292 -1.0979 1.00000 293 -1.0835 1.00000 294 -1.0817 1.00000 295 -1.0776 1.00000 296 -1.0695 1.00000 297 -1.0418 1.00000 298 -0.9206 1.00000 299 -0.9164 1.00000 300 -0.8768 1.00000 301 -0.8661 1.00000 302 -0.8576 1.00000 303 -0.8527 1.00000 304 -0.8276 1.00000 305 -0.8066 1.00000 306 -0.7952 1.00000 307 -0.7507 1.00000 308 -0.7401 1.00000 309 -0.7233 1.00000 310 -0.6932 1.00000 311 -0.6772 1.00000 312 -0.6733 1.00000 313 -0.6642 1.00000 314 -0.6244 1.00000 315 -0.6139 1.00000 316 -0.6093 1.00000 317 -0.5702 1.00000 318 -0.5592 1.00000 319 -0.5520 1.00000 320 -0.5423 1.00000 321 -0.4979 1.00000 322 -0.4913 1.00000 323 -0.4599 1.00000 324 -0.4563 1.00000 325 -0.4373 1.00000 326 -0.4323 1.00000 327 -0.4286 1.00000 328 -0.4155 1.00001 329 -0.4130 1.00002 330 -0.3837 1.00044 331 -0.3761 1.00091 332 -0.3666 1.00208 333 -0.3661 1.00219 334 -0.3613 1.00319 335 -0.3480 1.00825 336 -0.3393 1.01380 337 -0.2578 0.65490 338 -0.2412 0.37852 339 -0.2356 0.28980 340 -0.2317 0.23341 341 -0.1832 -0.03458 342 -0.1784 -0.03174 343 -0.1724 -0.02667 344 -0.1643 -0.01927 345 -0.1621 -0.01740 346 -0.1583 -0.01434 347 -0.1335 -0.00271 348 -0.1307 -0.00216 349 -0.0109 -0.00000 350 0.0256 -0.00000 351 0.0290 -0.00000 352 0.0555 -0.00000 353 0.0583 -0.00000 354 0.0855 -0.00000 355 0.0898 -0.00000 356 0.1012 -0.00000 357 0.3001 -0.00000 358 0.4076 -0.00000 359 0.4278 -0.00000 360 0.4301 -0.00000 361 0.5288 -0.00000 362 0.5653 -0.00000 363 0.6095 -0.00000 364 0.6186 -0.00000 365 0.6701 -0.00000 366 1.2464 0.00000 367 1.3622 0.00000 368 1.3715 0.00000 369 1.4517 0.00000 370 1.5217 0.00000 371 1.6100 0.00000 372 1.6434 0.00000 373 1.7215 0.00000 374 1.7376 0.00000 375 1.7540 0.00000 376 1.8527 0.00000 377 1.9046 0.00000 378 2.0671 0.00000 379 2.0755 0.00000 380 2.2481 0.00000 381 2.2606 0.00000 382 2.7047 0.00000 383 2.7367 0.00000 384 2.7554 0.00000 385 2.7908 0.00000 386 2.9688 0.00000 387 3.0402 0.00000 388 3.2815 0.00000 389 3.2846 0.00000 390 3.3102 0.00000 391 3.3397 0.00000 392 3.7306 0.00000 393 3.7825 0.00000 394 3.9355 0.00000 395 3.9546 0.00000 396 4.0103 0.00000 397 4.0598 0.00000 398 4.0813 0.00000 399 4.2062 0.00000 400 4.2294 0.00000 401 4.8095 0.00000 402 5.0079 0.00000 403 5.0171 0.00000 404 5.1498 0.00000 405 5.2145 0.00000 406 5.2517 0.00000 407 5.3529 0.00000 408 5.3683 0.00000 409 5.3982 0.00000 410 5.4208 0.00000 411 5.4825 0.00000 412 5.5358 0.00000 413 5.6473 0.00000 414 5.6932 0.00000 415 5.7285 0.00000 416 5.7954 0.00000 417 5.8622 0.00000 418 5.8992 0.00000 419 5.9251 0.00000 420 5.9472 0.00000 421 5.9499 0.00000 422 5.9529 0.00000 423 5.9747 0.00000 424 6.0183 0.00000 425 6.0428 0.00000 426 6.0839 0.00000 427 6.2208 0.00000 428 6.2842 0.00000 429 6.3537 0.00000 430 6.4469 0.00000 431 6.5339 0.00000 432 6.6089 0.00000 433 6.6255 0.00000 434 6.6677 0.00000 435 6.7005 0.00000 436 6.7339 0.00000 437 6.7496 0.00000 438 6.8016 0.00000 439 6.8130 0.00000 440 6.8493 0.00000 441 6.8986 0.00000 442 6.9075 0.00000 443 6.9282 0.00000 444 6.9596 0.00000 445 7.0388 0.00000 446 7.0864 0.00000 447 7.2193 0.00000 448 7.2422 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2493 1.00000 2 -21.4532 1.00000 3 -20.9644 1.00000 4 -20.2728 1.00000 5 -10.7812 1.00000 6 -10.0866 1.00000 7 -9.6053 1.00000 8 -8.9268 1.00000 9 -8.8138 1.00000 10 -8.3168 1.00000 11 -8.3156 1.00000 12 -8.2476 1.00000 13 -7.6114 1.00000 14 -7.4282 1.00000 15 -7.4259 1.00000 16 -7.2968 1.00000 17 -7.1754 1.00000 18 -7.1028 1.00000 19 -7.0935 1.00000 20 -7.0883 1.00000 21 -7.0837 1.00000 22 -6.9973 1.00000 23 -6.9096 1.00000 24 -6.9073 1.00000 25 -6.8545 1.00000 26 -6.7528 1.00000 27 -6.7522 1.00000 28 -6.7158 1.00000 29 -6.6872 1.00000 30 -6.6861 1.00000 31 -6.5860 1.00000 32 -6.5785 1.00000 33 -6.5478 1.00000 34 -6.4709 1.00000 35 -6.4697 1.00000 36 -6.4594 1.00000 37 -6.3715 1.00000 38 -6.3569 1.00000 39 -6.3518 1.00000 40 -6.3468 1.00000 41 -6.3440 1.00000 42 -6.3240 1.00000 43 -6.3230 1.00000 44 -6.2164 1.00000 45 -6.2120 1.00000 46 -6.1973 1.00000 47 -6.1581 1.00000 48 -6.1163 1.00000 49 -6.1053 1.00000 50 -6.0454 1.00000 51 -6.0415 1.00000 52 -6.0192 1.00000 53 -6.0115 1.00000 54 -5.9943 1.00000 55 -5.9846 1.00000 56 -5.9727 1.00000 57 -5.9626 1.00000 58 -5.9530 1.00000 59 -5.9498 1.00000 60 -5.9456 1.00000 61 -5.9358 1.00000 62 -5.9333 1.00000 63 -5.9291 1.00000 64 -5.8583 1.00000 65 -5.8492 1.00000 66 -5.7822 1.00000 67 -5.7792 1.00000 68 -5.7179 1.00000 69 -5.6969 1.00000 70 -5.6831 1.00000 71 -5.6161 1.00000 72 -5.6063 1.00000 73 -5.5945 1.00000 74 -5.5888 1.00000 75 -5.5279 1.00000 76 -5.5212 1.00000 77 -5.4909 1.00000 78 -5.4090 1.00000 79 -5.3988 1.00000 80 -5.3356 1.00000 81 -5.2821 1.00000 82 -5.2576 1.00000 83 -5.2209 1.00000 84 -5.2152 1.00000 85 -5.1724 1.00000 86 -5.1645 1.00000 87 -5.1295 1.00000 88 -5.0717 1.00000 89 -5.0632 1.00000 90 -5.0456 1.00000 91 -5.0375 1.00000 92 -5.0023 1.00000 93 -4.9993 1.00000 94 -4.9760 1.00000 95 -4.9680 1.00000 96 -4.9307 1.00000 97 -4.8787 1.00000 98 -4.8744 1.00000 99 -4.8204 1.00000 100 -4.8131 1.00000 101 -4.7738 1.00000 102 -4.7719 1.00000 103 -4.7505 1.00000 104 -4.7393 1.00000 105 -4.7364 1.00000 106 -4.6988 1.00000 107 -4.6961 1.00000 108 -4.6231 1.00000 109 -4.6177 1.00000 110 -4.5876 1.00000 111 -4.5827 1.00000 112 -4.5579 1.00000 113 -4.5454 1.00000 114 -4.5031 1.00000 115 -4.5004 1.00000 116 -4.4697 1.00000 117 -4.3723 1.00000 118 -4.3630 1.00000 119 -4.3585 1.00000 120 -4.3273 1.00000 121 -4.3191 1.00000 122 -4.2686 1.00000 123 -4.2465 1.00000 124 -4.2037 1.00000 125 -4.1689 1.00000 126 -4.1602 1.00000 127 -4.1566 1.00000 128 -4.1281 1.00000 129 -4.1257 1.00000 130 -4.0954 1.00000 131 -4.0655 1.00000 132 -4.0522 1.00000 133 -4.0498 1.00000 134 -4.0414 1.00000 135 -4.0312 1.00000 136 -4.0051 1.00000 137 -3.9808 1.00000 138 -3.9722 1.00000 139 -3.9526 1.00000 140 -3.9363 1.00000 141 -3.9291 1.00000 142 -3.9165 1.00000 143 -3.8853 1.00000 144 -3.8622 1.00000 145 -3.8375 1.00000 146 -3.7658 1.00000 147 -3.7624 1.00000 148 -3.7538 1.00000 149 -3.7501 1.00000 150 -3.7421 1.00000 151 -3.7342 1.00000 152 -3.7096 1.00000 153 -3.6946 1.00000 154 -3.6637 1.00000 155 -3.6531 1.00000 156 -3.6291 1.00000 157 -3.6195 1.00000 158 -3.6093 1.00000 159 -3.5953 1.00000 160 -3.5760 1.00000 161 -3.5473 1.00000 162 -3.5382 1.00000 163 -3.5335 1.00000 164 -3.5290 1.00000 165 -3.5176 1.00000 166 -3.4988 1.00000 167 -3.4882 1.00000 168 -3.4772 1.00000 169 -3.4639 1.00000 170 -3.4201 1.00000 171 -3.4165 1.00000 172 -3.4093 1.00000 173 -3.3877 1.00000 174 -3.3787 1.00000 175 -3.3764 1.00000 176 -3.3648 1.00000 177 -3.3532 1.00000 178 -3.3391 1.00000 179 -3.3351 1.00000 180 -3.3222 1.00000 181 -3.2834 1.00000 182 -3.2595 1.00000 183 -3.2512 1.00000 184 -3.2394 1.00000 185 -3.2323 1.00000 186 -3.2203 1.00000 187 -3.2038 1.00000 188 -3.2004 1.00000 189 -3.1895 1.00000 190 -3.1819 1.00000 191 -3.1779 1.00000 192 -3.1759 1.00000 193 -3.1609 1.00000 194 -3.1490 1.00000 195 -3.1376 1.00000 196 -3.1307 1.00000 197 -3.0886 1.00000 198 -3.0741 1.00000 199 -3.0351 1.00000 200 -2.9767 1.00000 201 -2.9664 1.00000 202 -2.9514 1.00000 203 -2.8923 1.00000 204 -2.8822 1.00000 205 -2.8765 1.00000 206 -2.8617 1.00000 207 -2.8514 1.00000 208 -2.8230 1.00000 209 -2.7635 1.00000 210 -2.7592 1.00000 211 -2.7575 1.00000 212 -2.7496 1.00000 213 -2.7282 1.00000 214 -2.6873 1.00000 215 -2.6059 1.00000 216 -2.5936 1.00000 217 -2.5860 1.00000 218 -2.5798 1.00000 219 -2.5765 1.00000 220 -2.5360 1.00000 221 -2.4354 1.00000 222 -2.4260 1.00000 223 -2.4220 1.00000 224 -2.4164 1.00000 225 -2.4124 1.00000 226 -2.4109 1.00000 227 -2.4031 1.00000 228 -2.3998 1.00000 229 -2.3938 1.00000 230 -2.3804 1.00000 231 -2.3606 1.00000 232 -2.3435 1.00000 233 -2.3381 1.00000 234 -2.3161 1.00000 235 -2.3054 1.00000 236 -2.2909 1.00000 237 -2.2554 1.00000 238 -2.2112 1.00000 239 -2.2080 1.00000 240 -2.2037 1.00000 241 -2.1960 1.00000 242 -2.1564 1.00000 243 -2.1417 1.00000 244 -2.1034 1.00000 245 -2.0475 1.00000 246 -2.0311 1.00000 247 -2.0042 1.00000 248 -1.9917 1.00000 249 -1.9744 1.00000 250 -1.9557 1.00000 251 -1.9400 1.00000 252 -1.9337 1.00000 253 -1.8524 1.00000 254 -1.8422 1.00000 255 -1.8234 1.00000 256 -1.8143 1.00000 257 -1.7531 1.00000 258 -1.7485 1.00000 259 -1.6627 1.00000 260 -1.6453 1.00000 261 -1.6415 1.00000 262 -1.6198 1.00000 263 -1.6092 1.00000 264 -1.6014 1.00000 265 -1.5959 1.00000 266 -1.5556 1.00000 267 -1.5384 1.00000 268 -1.4698 1.00000 269 -1.4596 1.00000 270 -1.4360 1.00000 271 -1.4320 1.00000 272 -1.4240 1.00000 273 -1.4145 1.00000 274 -1.3857 1.00000 275 -1.3786 1.00000 276 -1.3562 1.00000 277 -1.3499 1.00000 278 -1.3486 1.00000 279 -1.3432 1.00000 280 -1.3325 1.00000 281 -1.3125 1.00000 282 -1.3058 1.00000 283 -1.2855 1.00000 284 -1.2774 1.00000 285 -1.2478 1.00000 286 -1.2297 1.00000 287 -1.2195 1.00000 288 -1.1962 1.00000 289 -1.1902 1.00000 290 -1.1473 1.00000 291 -1.1411 1.00000 292 -1.0993 1.00000 293 -1.0841 1.00000 294 -1.0823 1.00000 295 -1.0726 1.00000 296 -1.0676 1.00000 297 -1.0461 1.00000 298 -0.9207 1.00000 299 -0.9149 1.00000 300 -0.8779 1.00000 301 -0.8668 1.00000 302 -0.8581 1.00000 303 -0.8496 1.00000 304 -0.8120 1.00000 305 -0.8052 1.00000 306 -0.7998 1.00000 307 -0.7505 1.00000 308 -0.7403 1.00000 309 -0.7256 1.00000 310 -0.6866 1.00000 311 -0.6796 1.00000 312 -0.6730 1.00000 313 -0.6593 1.00000 314 -0.6251 1.00000 315 -0.6133 1.00000 316 -0.6088 1.00000 317 -0.5720 1.00000 318 -0.5562 1.00000 319 -0.5546 1.00000 320 -0.5405 1.00000 321 -0.4978 1.00000 322 -0.4911 1.00000 323 -0.4638 1.00000 324 -0.4563 1.00000 325 -0.4347 1.00000 326 -0.4333 1.00000 327 -0.4262 1.00000 328 -0.4162 1.00001 329 -0.4117 1.00002 330 -0.3842 1.00042 331 -0.3741 1.00109 332 -0.3709 1.00145 333 -0.3654 1.00230 334 -0.3602 1.00349 335 -0.3510 1.00676 336 -0.3381 1.01469 337 -0.2609 0.70418 338 -0.2430 0.40774 339 -0.2367 0.30655 340 -0.2316 0.23182 341 -0.1846 -0.03507 342 -0.1792 -0.03229 343 -0.1730 -0.02724 344 -0.1678 -0.02251 345 -0.1652 -0.02011 346 -0.1567 -0.01311 347 -0.1327 -0.00254 348 -0.1308 -0.00218 349 -0.0046 -0.00000 350 0.0188 -0.00000 351 0.0298 -0.00000 352 0.0597 -0.00000 353 0.0616 -0.00000 354 0.0871 -0.00000 355 0.0916 -0.00000 356 0.1018 -0.00000 357 0.2977 -0.00000 358 0.4078 -0.00000 359 0.4281 -0.00000 360 0.4307 -0.00000 361 0.5367 -0.00000 362 0.5600 -0.00000 363 0.6115 -0.00000 364 0.6216 -0.00000 365 0.6733 -0.00000 366 1.2485 0.00000 367 1.3637 0.00000 368 1.3689 0.00000 369 1.4617 0.00000 370 1.5306 0.00000 371 1.5920 0.00000 372 1.6543 0.00000 373 1.7041 0.00000 374 1.7361 0.00000 375 1.7411 0.00000 376 1.8687 0.00000 377 1.9100 0.00000 378 2.0624 0.00000 379 2.0736 0.00000 380 2.2459 0.00000 381 2.2556 0.00000 382 2.7123 0.00000 383 2.7352 0.00000 384 2.7535 0.00000 385 2.7880 0.00000 386 2.9654 0.00000 387 3.0365 0.00000 388 3.2827 0.00000 389 3.2839 0.00000 390 3.3038 0.00000 391 3.3441 0.00000 392 3.7474 0.00000 393 3.7641 0.00000 394 3.9338 0.00000 395 3.9549 0.00000 396 4.0144 0.00000 397 4.0586 0.00000 398 4.0810 0.00000 399 4.2137 0.00000 400 4.2285 0.00000 401 4.8319 0.00000 402 5.0093 0.00000 403 5.0183 0.00000 404 5.1372 0.00000 405 5.2106 0.00000 406 5.2312 0.00000 407 5.3529 0.00000 408 5.3669 0.00000 409 5.3866 0.00000 410 5.4324 0.00000 411 5.4705 0.00000 412 5.5421 0.00000 413 5.6451 0.00000 414 5.6987 0.00000 415 5.7220 0.00000 416 5.7836 0.00000 417 5.8733 0.00000 418 5.8970 0.00000 419 5.9203 0.00000 420 5.9497 0.00000 421 5.9510 0.00000 422 5.9584 0.00000 423 5.9988 0.00000 424 6.0382 0.00000 425 6.0540 0.00000 426 6.0790 0.00000 427 6.2279 0.00000 428 6.2716 0.00000 429 6.3584 0.00000 430 6.4652 0.00000 431 6.5242 0.00000 432 6.5772 0.00000 433 6.6192 0.00000 434 6.6643 0.00000 435 6.7067 0.00000 436 6.7350 0.00000 437 6.7458 0.00000 438 6.7814 0.00000 439 6.8352 0.00000 440 6.8487 0.00000 441 6.9036 0.00000 442 6.9240 0.00000 443 6.9700 0.00000 444 6.9810 0.00000 445 7.0509 0.00000 446 7.1216 0.00000 447 7.1914 0.00000 448 7.2538 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2493 1.00000 2 -21.4532 1.00000 3 -20.9643 1.00000 4 -20.2728 1.00000 5 -10.7812 1.00000 6 -10.0867 1.00000 7 -9.6055 1.00000 8 -8.9284 1.00000 9 -8.8123 1.00000 10 -8.3165 1.00000 11 -8.3151 1.00000 12 -8.2476 1.00000 13 -7.6121 1.00000 14 -7.4262 1.00000 15 -7.4246 1.00000 16 -7.3027 1.00000 17 -7.1711 1.00000 18 -7.1027 1.00000 19 -7.0939 1.00000 20 -7.0898 1.00000 21 -7.0821 1.00000 22 -7.0032 1.00000 23 -6.9098 1.00000 24 -6.9080 1.00000 25 -6.8543 1.00000 26 -6.7539 1.00000 27 -6.7518 1.00000 28 -6.7121 1.00000 29 -6.6855 1.00000 30 -6.6845 1.00000 31 -6.5861 1.00000 32 -6.5828 1.00000 33 -6.5469 1.00000 34 -6.4727 1.00000 35 -6.4708 1.00000 36 -6.4590 1.00000 37 -6.3643 1.00000 38 -6.3627 1.00000 39 -6.3544 1.00000 40 -6.3477 1.00000 41 -6.3411 1.00000 42 -6.3249 1.00000 43 -6.3226 1.00000 44 -6.2177 1.00000 45 -6.2141 1.00000 46 -6.1962 1.00000 47 -6.1542 1.00000 48 -6.1187 1.00000 49 -6.1030 1.00000 50 -6.0382 1.00000 51 -6.0377 1.00000 52 -6.0198 1.00000 53 -6.0091 1.00000 54 -5.9958 1.00000 55 -5.9878 1.00000 56 -5.9673 1.00000 57 -5.9607 1.00000 58 -5.9515 1.00000 59 -5.9469 1.00000 60 -5.9464 1.00000 61 -5.9352 1.00000 62 -5.9342 1.00000 63 -5.9312 1.00000 64 -5.8574 1.00000 65 -5.8540 1.00000 66 -5.7827 1.00000 67 -5.7795 1.00000 68 -5.7179 1.00000 69 -5.6979 1.00000 70 -5.6831 1.00000 71 -5.6211 1.00000 72 -5.6028 1.00000 73 -5.5969 1.00000 74 -5.5894 1.00000 75 -5.5264 1.00000 76 -5.5243 1.00000 77 -5.4913 1.00000 78 -5.4159 1.00000 79 -5.3953 1.00000 80 -5.3276 1.00000 81 -5.2748 1.00000 82 -5.2597 1.00000 83 -5.2211 1.00000 84 -5.2116 1.00000 85 -5.1683 1.00000 86 -5.1645 1.00000 87 -5.1388 1.00000 88 -5.0703 1.00000 89 -5.0603 1.00000 90 -5.0504 1.00000 91 -5.0361 1.00000 92 -5.0071 1.00000 93 -4.9989 1.00000 94 -4.9729 1.00000 95 -4.9673 1.00000 96 -4.9402 1.00000 97 -4.8811 1.00000 98 -4.8731 1.00000 99 -4.8216 1.00000 100 -4.8092 1.00000 101 -4.7733 1.00000 102 -4.7683 1.00000 103 -4.7494 1.00000 104 -4.7392 1.00000 105 -4.7327 1.00000 106 -4.7021 1.00000 107 -4.6996 1.00000 108 -4.6227 1.00000 109 -4.6166 1.00000 110 -4.5911 1.00000 111 -4.5859 1.00000 112 -4.5580 1.00000 113 -4.5406 1.00000 114 -4.5043 1.00000 115 -4.5010 1.00000 116 -4.4688 1.00000 117 -4.3721 1.00000 118 -4.3667 1.00000 119 -4.3626 1.00000 120 -4.3271 1.00000 121 -4.3153 1.00000 122 -4.2756 1.00000 123 -4.2468 1.00000 124 -4.2011 1.00000 125 -4.1702 1.00000 126 -4.1569 1.00000 127 -4.1467 1.00000 128 -4.1317 1.00000 129 -4.1201 1.00000 130 -4.0825 1.00000 131 -4.0604 1.00000 132 -4.0517 1.00000 133 -4.0499 1.00000 134 -4.0376 1.00000 135 -4.0311 1.00000 136 -3.9898 1.00000 137 -3.9799 1.00000 138 -3.9750 1.00000 139 -3.9603 1.00000 140 -3.9441 1.00000 141 -3.9371 1.00000 142 -3.9255 1.00000 143 -3.8880 1.00000 144 -3.8684 1.00000 145 -3.8443 1.00000 146 -3.7667 1.00000 147 -3.7550 1.00000 148 -3.7502 1.00000 149 -3.7446 1.00000 150 -3.7398 1.00000 151 -3.7334 1.00000 152 -3.7088 1.00000 153 -3.6728 1.00000 154 -3.6636 1.00000 155 -3.6502 1.00000 156 -3.6312 1.00000 157 -3.6267 1.00000 158 -3.5994 1.00000 159 -3.5917 1.00000 160 -3.5858 1.00000 161 -3.5581 1.00000 162 -3.5471 1.00000 163 -3.5408 1.00000 164 -3.5347 1.00000 165 -3.5280 1.00000 166 -3.5023 1.00000 167 -3.4972 1.00000 168 -3.4842 1.00000 169 -3.4764 1.00000 170 -3.4258 1.00000 171 -3.4182 1.00000 172 -3.4045 1.00000 173 -3.3975 1.00000 174 -3.3918 1.00000 175 -3.3749 1.00000 176 -3.3686 1.00000 177 -3.3618 1.00000 178 -3.3453 1.00000 179 -3.3356 1.00000 180 -3.3306 1.00000 181 -3.2762 1.00000 182 -3.2652 1.00000 183 -3.2556 1.00000 184 -3.2359 1.00000 185 -3.2256 1.00000 186 -3.2196 1.00000 187 -3.2061 1.00000 188 -3.1892 1.00000 189 -3.1820 1.00000 190 -3.1790 1.00000 191 -3.1635 1.00000 192 -3.1601 1.00000 193 -3.1544 1.00000 194 -3.1483 1.00000 195 -3.1408 1.00000 196 -3.1251 1.00000 197 -3.0838 1.00000 198 -3.0717 1.00000 199 -3.0072 1.00000 200 -2.9819 1.00000 201 -2.9696 1.00000 202 -2.9485 1.00000 203 -2.8885 1.00000 204 -2.8825 1.00000 205 -2.8749 1.00000 206 -2.8657 1.00000 207 -2.8595 1.00000 208 -2.8167 1.00000 209 -2.7680 1.00000 210 -2.7616 1.00000 211 -2.7562 1.00000 212 -2.7511 1.00000 213 -2.7270 1.00000 214 -2.7047 1.00000 215 -2.6039 1.00000 216 -2.5949 1.00000 217 -2.5858 1.00000 218 -2.5798 1.00000 219 -2.5624 1.00000 220 -2.5399 1.00000 221 -2.4359 1.00000 222 -2.4254 1.00000 223 -2.4236 1.00000 224 -2.4192 1.00000 225 -2.4131 1.00000 226 -2.4079 1.00000 227 -2.4040 1.00000 228 -2.3985 1.00000 229 -2.3916 1.00000 230 -2.3851 1.00000 231 -2.3648 1.00000 232 -2.3451 1.00000 233 -2.3394 1.00000 234 -2.3089 1.00000 235 -2.3040 1.00000 236 -2.2893 1.00000 237 -2.2526 1.00000 238 -2.2182 1.00000 239 -2.2133 1.00000 240 -2.1955 1.00000 241 -2.1827 1.00000 242 -2.1549 1.00000 243 -2.1360 1.00000 244 -2.1160 1.00000 245 -2.0497 1.00000 246 -2.0342 1.00000 247 -1.9999 1.00000 248 -1.9960 1.00000 249 -1.9615 1.00000 250 -1.9524 1.00000 251 -1.9471 1.00000 252 -1.9340 1.00000 253 -1.8504 1.00000 254 -1.8433 1.00000 255 -1.8189 1.00000 256 -1.8147 1.00000 257 -1.7505 1.00000 258 -1.7477 1.00000 259 -1.6597 1.00000 260 -1.6503 1.00000 261 -1.6465 1.00000 262 -1.6175 1.00000 263 -1.6164 1.00000 264 -1.6001 1.00000 265 -1.5916 1.00000 266 -1.5563 1.00000 267 -1.5382 1.00000 268 -1.4682 1.00000 269 -1.4520 1.00000 270 -1.4409 1.00000 271 -1.4350 1.00000 272 -1.4290 1.00000 273 -1.4211 1.00000 274 -1.3803 1.00000 275 -1.3776 1.00000 276 -1.3612 1.00000 277 -1.3506 1.00000 278 -1.3470 1.00000 279 -1.3373 1.00000 280 -1.3345 1.00000 281 -1.3102 1.00000 282 -1.3057 1.00000 283 -1.2917 1.00000 284 -1.2730 1.00000 285 -1.2476 1.00000 286 -1.2339 1.00000 287 -1.2179 1.00000 288 -1.1976 1.00000 289 -1.1795 1.00000 290 -1.1444 1.00000 291 -1.1419 1.00000 292 -1.0969 1.00000 293 -1.0841 1.00000 294 -1.0808 1.00000 295 -1.0748 1.00000 296 -1.0683 1.00000 297 -1.0505 1.00000 298 -0.9180 1.00000 299 -0.9120 1.00000 300 -0.8934 1.00000 301 -0.8690 1.00000 302 -0.8599 1.00000 303 -0.8527 1.00000 304 -0.8152 1.00000 305 -0.8081 1.00000 306 -0.7948 1.00000 307 -0.7528 1.00000 308 -0.7417 1.00000 309 -0.7201 1.00000 310 -0.6919 1.00000 311 -0.6771 1.00000 312 -0.6756 1.00000 313 -0.6575 1.00000 314 -0.6254 1.00000 315 -0.6125 1.00000 316 -0.6104 1.00000 317 -0.5692 1.00000 318 -0.5581 1.00000 319 -0.5519 1.00000 320 -0.5453 1.00000 321 -0.5013 1.00000 322 -0.4914 1.00000 323 -0.4588 1.00000 324 -0.4571 1.00000 325 -0.4390 1.00000 326 -0.4337 1.00000 327 -0.4276 1.00000 328 -0.4209 1.00001 329 -0.4131 1.00002 330 -0.3811 1.00057 331 -0.3749 1.00101 332 -0.3672 1.00198 333 -0.3651 1.00237 334 -0.3530 1.00590 335 -0.3429 1.01123 336 -0.3367 1.01578 337 -0.2519 0.55889 338 -0.2362 0.29913 339 -0.2344 0.27168 340 -0.2259 0.15806 341 -0.1792 -0.03228 342 -0.1741 -0.02825 343 -0.1668 -0.02151 344 -0.1637 -0.01873 345 -0.1613 -0.01672 346 -0.1598 -0.01546 347 -0.1325 -0.00250 348 -0.1306 -0.00215 349 0.0066 -0.00000 350 0.0199 -0.00000 351 0.0295 -0.00000 352 0.0500 -0.00000 353 0.0506 -0.00000 354 0.0832 -0.00000 355 0.0858 -0.00000 356 0.1014 -0.00000 357 0.2956 -0.00000 358 0.4128 -0.00000 359 0.4285 -0.00000 360 0.4288 -0.00000 361 0.5307 -0.00000 362 0.5570 -0.00000 363 0.6125 -0.00000 364 0.6170 -0.00000 365 0.6728 -0.00000 366 1.2460 0.00000 367 1.3659 0.00000 368 1.3716 0.00000 369 1.4613 0.00000 370 1.5029 0.00000 371 1.6004 0.00000 372 1.6683 0.00000 373 1.6971 0.00000 374 1.7364 0.00000 375 1.7396 0.00000 376 1.8734 0.00000 377 1.9236 0.00000 378 2.0611 0.00000 379 2.0661 0.00000 380 2.2444 0.00000 381 2.2527 0.00000 382 2.7161 0.00000 383 2.7412 0.00000 384 2.7590 0.00000 385 2.7761 0.00000 386 2.9557 0.00000 387 3.0298 0.00000 388 3.2823 0.00000 389 3.2868 0.00000 390 3.3111 0.00000 391 3.3381 0.00000 392 3.7399 0.00000 393 3.7724 0.00000 394 3.9194 0.00000 395 3.9746 0.00000 396 4.0036 0.00000 397 4.0588 0.00000 398 4.0681 0.00000 399 4.2117 0.00000 400 4.2331 0.00000 401 4.8096 0.00000 402 5.0029 0.00000 403 5.0190 0.00000 404 5.1549 0.00000 405 5.2214 0.00000 406 5.2801 0.00000 407 5.3448 0.00000 408 5.3687 0.00000 409 5.3987 0.00000 410 5.4343 0.00000 411 5.4464 0.00000 412 5.5150 0.00000 413 5.6586 0.00000 414 5.7142 0.00000 415 5.7210 0.00000 416 5.8148 0.00000 417 5.8685 0.00000 418 5.8958 0.00000 419 5.9207 0.00000 420 5.9343 0.00000 421 5.9512 0.00000 422 5.9613 0.00000 423 5.9694 0.00000 424 6.0104 0.00000 425 6.0418 0.00000 426 6.1032 0.00000 427 6.2023 0.00000 428 6.2606 0.00000 429 6.3657 0.00000 430 6.4633 0.00000 431 6.5342 0.00000 432 6.5937 0.00000 433 6.6367 0.00000 434 6.6687 0.00000 435 6.6966 0.00000 436 6.7368 0.00000 437 6.7579 0.00000 438 6.7727 0.00000 439 6.7961 0.00000 440 6.8362 0.00000 441 6.9034 0.00000 442 6.9153 0.00000 443 6.9709 0.00000 444 7.0143 0.00000 445 7.0742 0.00000 446 7.1054 0.00000 447 7.1972 0.00000 448 7.3807 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2493 1.00000 2 -21.4532 1.00000 3 -20.9644 1.00000 4 -20.2729 1.00000 5 -10.7812 1.00000 6 -10.0862 1.00000 7 -9.1484 1.00000 8 -9.1407 1.00000 9 -9.1363 1.00000 10 -8.8130 1.00000 11 -7.8121 1.00000 12 -7.8012 1.00000 13 -7.7950 1.00000 14 -7.4462 1.00000 15 -7.4431 1.00000 16 -7.4408 1.00000 17 -7.0780 1.00000 18 -6.9761 1.00000 19 -6.9749 1.00000 20 -6.9697 1.00000 21 -6.9647 1.00000 22 -6.9622 1.00000 23 -6.9596 1.00000 24 -6.7015 1.00000 25 -6.6830 1.00000 26 -6.6781 1.00000 27 -6.6684 1.00000 28 -6.6667 1.00000 29 -6.6596 1.00000 30 -6.6113 1.00000 31 -6.6088 1.00000 32 -6.6066 1.00000 33 -6.6041 1.00000 34 -6.6012 1.00000 35 -6.5993 1.00000 36 -6.4724 1.00000 37 -6.4677 1.00000 38 -6.4597 1.00000 39 -6.4585 1.00000 40 -6.4528 1.00000 41 -6.4498 1.00000 42 -6.4099 1.00000 43 -6.4071 1.00000 44 -6.4014 1.00000 45 -6.3471 1.00000 46 -6.3456 1.00000 47 -6.1646 1.00000 48 -6.1635 1.00000 49 -6.1599 1.00000 50 -6.1585 1.00000 51 -6.1568 1.00000 52 -6.1550 1.00000 53 -6.0411 1.00000 54 -6.0343 1.00000 55 -6.0304 1.00000 56 -5.9865 1.00000 57 -5.9701 1.00000 58 -5.9630 1.00000 59 -5.9620 1.00000 60 -5.9578 1.00000 61 -5.9544 1.00000 62 -5.7057 1.00000 63 -5.6832 1.00000 64 -5.6793 1.00000 65 -5.6710 1.00000 66 -5.6612 1.00000 67 -5.6582 1.00000 68 -5.6548 1.00000 69 -5.6536 1.00000 70 -5.6469 1.00000 71 -5.6311 1.00000 72 -5.6181 1.00000 73 -5.6163 1.00000 74 -5.5553 1.00000 75 -5.5265 1.00000 76 -5.5227 1.00000 77 -5.5147 1.00000 78 -5.5126 1.00000 79 -5.5091 1.00000 80 -5.4617 1.00000 81 -5.4176 1.00000 82 -5.3902 1.00000 83 -5.3692 1.00000 84 -5.2924 1.00000 85 -5.1781 1.00000 86 -5.1718 1.00000 87 -5.1562 1.00000 88 -5.0522 1.00000 89 -5.0450 1.00000 90 -5.0410 1.00000 91 -5.0371 1.00000 92 -5.0344 1.00000 93 -5.0260 1.00000 94 -5.0160 1.00000 95 -5.0122 1.00000 96 -5.0091 1.00000 97 -5.0033 1.00000 98 -4.9775 1.00000 99 -4.8953 1.00000 100 -4.8943 1.00000 101 -4.8913 1.00000 102 -4.7863 1.00000 103 -4.7095 1.00000 104 -4.7048 1.00000 105 -4.6929 1.00000 106 -4.6903 1.00000 107 -4.6861 1.00000 108 -4.6791 1.00000 109 -4.6706 1.00000 110 -4.5521 1.00000 111 -4.5475 1.00000 112 -4.5439 1.00000 113 -4.4470 1.00000 114 -4.4303 1.00000 115 -4.4226 1.00000 116 -4.3441 1.00000 117 -4.3291 1.00000 118 -4.3210 1.00000 119 -4.3185 1.00000 120 -4.3131 1.00000 121 -4.3094 1.00000 122 -4.3045 1.00000 123 -4.3015 1.00000 124 -4.2983 1.00000 125 -4.2940 1.00000 126 -4.2910 1.00000 127 -4.2808 1.00000 128 -4.1481 1.00000 129 -4.0247 1.00000 130 -4.0231 1.00000 131 -4.0123 1.00000 132 -3.9995 1.00000 133 -3.9881 1.00000 134 -3.9842 1.00000 135 -3.9809 1.00000 136 -3.9745 1.00000 137 -3.9321 1.00000 138 -3.9262 1.00000 139 -3.9055 1.00000 140 -3.8610 1.00000 141 -3.8536 1.00000 142 -3.8489 1.00000 143 -3.8390 1.00000 144 -3.8348 1.00000 145 -3.8235 1.00000 146 -3.7778 1.00000 147 -3.7530 1.00000 148 -3.7444 1.00000 149 -3.7376 1.00000 150 -3.7350 1.00000 151 -3.7325 1.00000 152 -3.7261 1.00000 153 -3.7184 1.00000 154 -3.7057 1.00000 155 -3.6836 1.00000 156 -3.6709 1.00000 157 -3.6658 1.00000 158 -3.6592 1.00000 159 -3.6484 1.00000 160 -3.6289 1.00000 161 -3.6186 1.00000 162 -3.5954 1.00000 163 -3.5853 1.00000 164 -3.5541 1.00000 165 -3.5318 1.00000 166 -3.5260 1.00000 167 -3.4833 1.00000 168 -3.4591 1.00000 169 -3.4576 1.00000 170 -3.4539 1.00000 171 -3.4479 1.00000 172 -3.4426 1.00000 173 -3.4369 1.00000 174 -3.4347 1.00000 175 -3.4306 1.00000 176 -3.4118 1.00000 177 -3.4007 1.00000 178 -3.3945 1.00000 179 -3.3759 1.00000 180 -3.3628 1.00000 181 -3.3588 1.00000 182 -3.3499 1.00000 183 -3.3104 1.00000 184 -3.3031 1.00000 185 -3.2945 1.00000 186 -3.2747 1.00000 187 -3.2669 1.00000 188 -3.2555 1.00000 189 -3.2066 1.00000 190 -3.1977 1.00000 191 -3.1569 1.00000 192 -3.1296 1.00000 193 -3.1267 1.00000 194 -3.1204 1.00000 195 -3.1114 1.00000 196 -3.0452 1.00000 197 -3.0171 1.00000 198 -3.0138 1.00000 199 -3.0069 1.00000 200 -2.9965 1.00000 201 -2.9809 1.00000 202 -2.9488 1.00000 203 -2.9338 1.00000 204 -2.9133 1.00000 205 -2.8678 1.00000 206 -2.8513 1.00000 207 -2.8299 1.00000 208 -2.8249 1.00000 209 -2.7312 1.00000 210 -2.7204 1.00000 211 -2.7079 1.00000 212 -2.7051 1.00000 213 -2.4652 1.00000 214 -2.4582 1.00000 215 -2.4480 1.00000 216 -2.3856 1.00000 217 -2.3772 1.00000 218 -2.3709 1.00000 219 -2.3659 1.00000 220 -2.3638 1.00000 221 -2.3622 1.00000 222 -2.3414 1.00000 223 -2.3324 1.00000 224 -2.3273 1.00000 225 -2.3216 1.00000 226 -2.2815 1.00000 227 -2.2742 1.00000 228 -2.2617 1.00000 229 -2.2523 1.00000 230 -2.2260 1.00000 231 -2.2223 1.00000 232 -2.2143 1.00000 233 -2.2086 1.00000 234 -2.2062 1.00000 235 -2.2028 1.00000 236 -2.1866 1.00000 237 -2.1735 1.00000 238 -2.1672 1.00000 239 -2.0988 1.00000 240 -2.0942 1.00000 241 -2.0872 1.00000 242 -2.0837 1.00000 243 -2.0732 1.00000 244 -2.0718 1.00000 245 -2.0581 1.00000 246 -2.0277 1.00000 247 -1.9771 1.00000 248 -1.9525 1.00000 249 -1.9462 1.00000 250 -1.9435 1.00000 251 -1.9358 1.00000 252 -1.9227 1.00000 253 -1.9160 1.00000 254 -1.9127 1.00000 255 -1.9011 1.00000 256 -1.8895 1.00000 257 -1.8800 1.00000 258 -1.8536 1.00000 259 -1.8478 1.00000 260 -1.8455 1.00000 261 -1.8198 1.00000 262 -1.6225 1.00000 263 -1.6021 1.00000 264 -1.5474 1.00000 265 -1.5074 1.00000 266 -1.4965 1.00000 267 -1.4888 1.00000 268 -1.4488 1.00000 269 -1.4449 1.00000 270 -1.4395 1.00000 271 -1.4353 1.00000 272 -1.4304 1.00000 273 -1.4167 1.00000 274 -1.3384 1.00000 275 -1.3291 1.00000 276 -1.3211 1.00000 277 -1.2402 1.00000 278 -1.2303 1.00000 279 -1.2275 1.00000 280 -1.2243 1.00000 281 -1.2212 1.00000 282 -1.2192 1.00000 283 -1.2097 1.00000 284 -1.1922 1.00000 285 -1.1686 1.00000 286 -1.1061 1.00000 287 -1.0936 1.00000 288 -1.0775 1.00000 289 -1.0723 1.00000 290 -1.0696 1.00000 291 -1.0652 1.00000 292 -1.0619 1.00000 293 -1.0552 1.00000 294 -1.0513 1.00000 295 -1.0470 1.00000 296 -1.0385 1.00000 297 -1.0298 1.00000 298 -1.0251 1.00000 299 -1.0203 1.00000 300 -1.0140 1.00000 301 -0.9620 1.00000 302 -0.9440 1.00000 303 -0.9129 1.00000 304 -0.8624 1.00000 305 -0.7770 1.00000 306 -0.7694 1.00000 307 -0.7665 1.00000 308 -0.7623 1.00000 309 -0.7541 1.00000 310 -0.7465 1.00000 311 -0.6600 1.00000 312 -0.6546 1.00000 313 -0.6508 1.00000 314 -0.5842 1.00000 315 -0.5785 1.00000 316 -0.5766 1.00000 317 -0.5751 1.00000 318 -0.5680 1.00000 319 -0.5589 1.00000 320 -0.5463 1.00000 321 -0.5410 1.00000 322 -0.5344 1.00000 323 -0.4906 1.00000 324 -0.4766 1.00000 325 -0.4755 1.00000 326 -0.4715 1.00000 327 -0.4699 1.00000 328 -0.4693 1.00000 329 -0.4337 1.00000 330 -0.4283 1.00000 331 -0.4254 1.00000 332 -0.4215 1.00001 333 -0.4165 1.00001 334 -0.4160 1.00001 335 -0.4091 1.00003 336 -0.4070 1.00003 337 -0.4016 1.00007 338 -0.3983 1.00010 339 -0.3922 1.00019 340 -0.3802 1.00062 341 -0.3746 1.00104 342 -0.3551 1.00508 343 -0.3183 1.03188 344 -0.1382 -0.00391 345 -0.1340 -0.00282 346 -0.1288 -0.00184 347 -0.1258 -0.00142 348 -0.1202 -0.00086 349 -0.1155 -0.00055 350 -0.0847 -0.00002 351 -0.0787 -0.00001 352 -0.0751 -0.00001 353 0.2034 -0.00000 354 0.2052 -0.00000 355 0.2127 -0.00000 356 0.2165 -0.00000 357 0.2194 -0.00000 358 0.2221 -0.00000 359 0.4334 -0.00000 360 0.4366 -0.00000 361 0.4431 -0.00000 362 0.4464 -0.00000 363 0.4487 -0.00000 364 0.4517 -0.00000 365 0.5520 -0.00000 366 0.5801 -0.00000 367 0.5974 -0.00000 368 0.9777 -0.00000 369 0.9991 -0.00000 370 1.0731 -0.00000 371 1.4315 0.00000 372 1.4734 0.00000 373 1.4876 0.00000 374 1.4910 0.00000 375 1.5078 0.00000 376 1.5612 0.00000 377 1.7190 0.00000 378 2.5226 0.00000 379 2.5518 0.00000 380 2.5910 0.00000 381 2.6531 0.00000 382 2.6925 0.00000 383 2.7437 0.00000 384 3.0533 0.00000 385 3.0570 0.00000 386 3.0631 0.00000 387 3.5246 0.00000 388 3.5336 0.00000 389 3.5390 0.00000 390 3.6970 0.00000 391 3.7642 0.00000 392 3.7789 0.00000 393 3.7876 0.00000 394 3.8170 0.00000 395 3.8364 0.00000 396 3.9927 0.00000 397 4.0029 0.00000 398 4.0273 0.00000 399 4.3994 0.00000 400 4.4062 0.00000 401 4.4254 0.00000 402 4.6557 0.00000 403 4.6993 0.00000 404 4.7089 0.00000 405 4.8443 0.00000 406 5.1628 0.00000 407 5.2334 0.00000 408 5.3148 0.00000 409 5.3564 0.00000 410 5.4298 0.00000 411 5.4698 0.00000 412 5.6385 0.00000 413 5.6910 0.00000 414 5.7137 0.00000 415 5.7445 0.00000 416 5.8300 0.00000 417 5.8502 0.00000 418 5.8585 0.00000 419 5.9415 0.00000 420 5.9949 0.00000 421 6.0165 0.00000 422 6.0544 0.00000 423 6.0923 0.00000 424 6.2066 0.00000 425 6.2786 0.00000 426 6.3522 0.00000 427 6.3825 0.00000 428 6.4111 0.00000 429 6.4256 0.00000 430 6.4439 0.00000 431 6.4609 0.00000 432 6.4876 0.00000 433 6.5321 0.00000 434 6.5739 0.00000 435 6.6012 0.00000 436 6.6216 0.00000 437 6.7499 0.00000 438 6.8475 0.00000 439 6.9103 0.00000 440 6.9268 0.00000 441 6.9716 0.00000 442 6.9976 0.00000 443 7.2481 0.00000 444 7.3209 0.00000 445 7.3444 0.00000 446 7.3866 0.00000 447 7.4488 0.00000 448 7.5008 0.00000 Fermi energy: -0.2484515433 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2494 1.00000 2 -21.4533 1.00000 3 -20.9644 1.00000 4 -20.2729 1.00000 5 -10.7815 1.00000 6 -10.0881 1.00000 7 -9.8473 1.00000 8 -8.8138 1.00000 9 -8.4872 1.00000 10 -8.0167 1.00000 11 -8.0130 1.00000 12 -8.0116 1.00000 13 -8.0106 1.00000 14 -8.0073 1.00000 15 -8.0026 1.00000 16 -7.3875 1.00000 17 -7.3282 1.00000 18 -7.1022 1.00000 19 -7.0816 1.00000 20 -7.0784 1.00000 21 -7.0521 1.00000 22 -6.9414 1.00000 23 -6.9381 1.00000 24 -6.9372 1.00000 25 -6.9334 1.00000 26 -6.9230 1.00000 27 -6.9180 1.00000 28 -6.9156 1.00000 29 -6.9134 1.00000 30 -6.8897 1.00000 31 -6.4805 1.00000 32 -6.4766 1.00000 33 -6.4755 1.00000 34 -6.3555 1.00000 35 -6.3488 1.00000 36 -6.1985 1.00000 37 -6.1792 1.00000 38 -6.1772 1.00000 39 -6.1746 1.00000 40 -6.1698 1.00000 41 -6.1681 1.00000 42 -6.1675 1.00000 43 -6.1651 1.00000 44 -6.1635 1.00000 45 -6.1625 1.00000 46 -6.1604 1.00000 47 -6.1586 1.00000 48 -6.1568 1.00000 49 -6.1543 1.00000 50 -6.1525 1.00000 51 -6.0724 1.00000 52 -6.0680 1.00000 53 -6.0657 1.00000 54 -6.0146 1.00000 55 -6.0095 1.00000 56 -6.0072 1.00000 57 -6.0050 1.00000 58 -6.0034 1.00000 59 -6.0003 1.00000 60 -5.8538 1.00000 61 -5.8191 1.00000 62 -5.8111 1.00000 63 -5.8097 1.00000 64 -5.8073 1.00000 65 -5.8004 1.00000 66 -5.6937 1.00000 67 -5.6911 1.00000 68 -5.6852 1.00000 69 -5.6832 1.00000 70 -5.6812 1.00000 71 -5.6790 1.00000 72 -5.5218 1.00000 73 -5.3771 1.00000 74 -5.3394 1.00000 75 -5.3366 1.00000 76 -5.3349 1.00000 77 -5.3329 1.00000 78 -5.3274 1.00000 79 -5.2891 1.00000 80 -5.2438 1.00000 81 -5.2358 1.00000 82 -5.2028 1.00000 83 -5.1866 1.00000 84 -5.1763 1.00000 85 -5.1716 1.00000 86 -5.1694 1.00000 87 -5.1674 1.00000 88 -5.1536 1.00000 89 -5.1366 1.00000 90 -5.1326 1.00000 91 -5.1306 1.00000 92 -5.1296 1.00000 93 -5.1282 1.00000 94 -5.1076 1.00000 95 -4.7417 1.00000 96 -4.7349 1.00000 97 -4.7261 1.00000 98 -4.7195 1.00000 99 -4.7174 1.00000 100 -4.7124 1.00000 101 -4.6770 1.00000 102 -4.6716 1.00000 103 -4.6691 1.00000 104 -4.6647 1.00000 105 -4.6631 1.00000 106 -4.6617 1.00000 107 -4.6598 1.00000 108 -4.6586 1.00000 109 -4.6575 1.00000 110 -4.6559 1.00000 111 -4.6495 1.00000 112 -4.6299 1.00000 113 -4.5415 1.00000 114 -4.5323 1.00000 115 -4.5286 1.00000 116 -4.5278 1.00000 117 -4.5250 1.00000 118 -4.5239 1.00000 119 -4.3134 1.00000 120 -4.2607 1.00000 121 -4.2431 1.00000 122 -4.2408 1.00000 123 -4.2377 1.00000 124 -4.2283 1.00000 125 -4.2248 1.00000 126 -4.2224 1.00000 127 -4.2179 1.00000 128 -4.1540 1.00000 129 -4.1514 1.00000 130 -4.1466 1.00000 131 -4.1133 1.00000 132 -4.0990 1.00000 133 -4.0889 1.00000 134 -4.0878 1.00000 135 -4.0799 1.00000 136 -4.0702 1.00000 137 -4.0697 1.00000 138 -4.0576 1.00000 139 -3.9380 1.00000 140 -3.9331 1.00000 141 -3.9328 1.00000 142 -3.9284 1.00000 143 -3.9231 1.00000 144 -3.9188 1.00000 145 -3.9154 1.00000 146 -3.9150 1.00000 147 -3.8948 1.00000 148 -3.8048 1.00000 149 -3.8028 1.00000 150 -3.7098 1.00000 151 -3.7053 1.00000 152 -3.7005 1.00000 153 -3.6977 1.00000 154 -3.6933 1.00000 155 -3.6891 1.00000 156 -3.6173 1.00000 157 -3.6136 1.00000 158 -3.6034 1.00000 159 -3.5823 1.00000 160 -3.4512 1.00000 161 -3.4483 1.00000 162 -3.4445 1.00000 163 -3.4423 1.00000 164 -3.4388 1.00000 165 -3.4369 1.00000 166 -3.3495 1.00000 167 -3.3423 1.00000 168 -3.3419 1.00000 169 -3.3360 1.00000 170 -3.3309 1.00000 171 -3.3257 1.00000 172 -3.3199 1.00000 173 -3.2967 1.00000 174 -3.2900 1.00000 175 -3.2721 1.00000 176 -3.2685 1.00000 177 -3.2587 1.00000 178 -3.2567 1.00000 179 -3.2522 1.00000 180 -3.2490 1.00000 181 -3.2469 1.00000 182 -3.2451 1.00000 183 -3.2440 1.00000 184 -3.2399 1.00000 185 -3.2365 1.00000 186 -3.2358 1.00000 187 -3.2321 1.00000 188 -3.2291 1.00000 189 -3.2275 1.00000 190 -3.2216 1.00000 191 -3.2199 1.00000 192 -3.2172 1.00000 193 -3.2071 1.00000 194 -3.1304 1.00000 195 -3.1178 1.00000 196 -3.1083 1.00000 197 -3.1023 1.00000 198 -3.1001 1.00000 199 -3.0937 1.00000 200 -3.0593 1.00000 201 -3.0532 1.00000 202 -3.0496 1.00000 203 -3.0374 1.00000 204 -3.0340 1.00000 205 -3.0287 1.00000 206 -2.9808 1.00000 207 -2.9787 1.00000 208 -2.9592 1.00000 209 -2.9449 1.00000 210 -2.9399 1.00000 211 -2.9300 1.00000 212 -2.9214 1.00000 213 -2.9161 1.00000 214 -2.9070 1.00000 215 -2.8580 1.00000 216 -2.7304 1.00000 217 -2.6836 1.00000 218 -2.5493 1.00000 219 -2.5457 1.00000 220 -2.5390 1.00000 221 -2.5371 1.00000 222 -2.5329 1.00000 223 -2.5317 1.00000 224 -2.4813 1.00000 225 -2.4784 1.00000 226 -2.4731 1.00000 227 -2.4722 1.00000 228 -2.4698 1.00000 229 -2.4634 1.00000 230 -2.4222 1.00000 231 -2.4152 1.00000 232 -2.4107 1.00000 233 -2.3647 1.00000 234 -2.3500 1.00000 235 -2.3401 1.00000 236 -2.2821 1.00000 237 -2.2750 1.00000 238 -2.2688 1.00000 239 -2.2681 1.00000 240 -2.2634 1.00000 241 -2.2628 1.00000 242 -2.2574 1.00000 243 -2.1878 1.00000 244 -2.1795 1.00000 245 -2.1757 1.00000 246 -2.1680 1.00000 247 -2.1121 1.00000 248 -2.0643 1.00000 249 -1.9001 1.00000 250 -1.8902 1.00000 251 -1.8812 1.00000 252 -1.8776 1.00000 253 -1.8765 1.00000 254 -1.8714 1.00000 255 -1.8381 1.00000 256 -1.8195 1.00000 257 -1.8035 1.00000 258 -1.8000 1.00000 259 -1.7945 1.00000 260 -1.7914 1.00000 261 -1.7903 1.00000 262 -1.7865 1.00000 263 -1.7651 1.00000 264 -1.7623 1.00000 265 -1.7594 1.00000 266 -1.7561 1.00000 267 -1.7534 1.00000 268 -1.7491 1.00000 269 -1.5948 1.00000 270 -1.5888 1.00000 271 -1.5834 1.00000 272 -1.5773 1.00000 273 -1.5742 1.00000 274 -1.5737 1.00000 275 -1.5419 1.00000 276 -1.5189 1.00000 277 -1.5151 1.00000 278 -1.5101 1.00000 279 -1.4989 1.00000 280 -1.4761 1.00000 281 -1.4723 1.00000 282 -1.4625 1.00000 283 -1.4603 1.00000 284 -1.4546 1.00000 285 -1.4414 1.00000 286 -1.4283 1.00000 287 -1.4221 1.00000 288 -1.3371 1.00000 289 -1.3134 1.00000 290 -1.3085 1.00000 291 -1.3052 1.00000 292 -1.2998 1.00000 293 -1.2924 1.00000 294 -1.2891 1.00000 295 -1.1945 1.00000 296 -1.1923 1.00000 297 -1.1881 1.00000 298 -1.0175 1.00000 299 -1.0051 1.00000 300 -0.9841 1.00000 301 -0.7903 1.00000 302 -0.7862 1.00000 303 -0.7820 1.00000 304 -0.7817 1.00000 305 -0.7777 1.00000 306 -0.7771 1.00000 307 -0.7185 1.00000 308 -0.7140 1.00000 309 -0.6376 1.00000 310 -0.5956 1.00000 311 -0.5845 1.00000 312 -0.5809 1.00000 313 -0.5778 1.00000 314 -0.5619 1.00000 315 -0.5312 1.00000 316 -0.4693 1.00000 317 -0.4550 1.00000 318 -0.4386 1.00000 319 -0.3808 1.00059 320 -0.3790 1.00070 321 -0.3773 1.00081 322 -0.2746 0.88209 323 -0.2616 0.71428 324 -0.2190 0.08489 325 -0.2169 0.06676 326 -0.2136 0.04096 327 -0.2123 0.03246 328 -0.2073 0.00415 329 -0.2039 -0.00997 330 -0.2024 -0.01477 331 -0.2007 -0.01988 332 -0.1997 -0.02226 333 -0.1921 -0.03377 334 -0.1920 -0.03389 335 -0.1841 -0.03492 336 -0.1497 -0.00864 337 -0.1487 -0.00813 338 -0.1456 -0.00662 339 -0.0075 -0.00000 340 0.0138 -0.00000 341 0.0208 -0.00000 342 0.0288 -0.00000 343 0.0300 -0.00000 344 0.0325 -0.00000 345 0.0338 -0.00000 346 0.0462 -0.00000 347 0.0498 -0.00000 348 0.0529 -0.00000 349 0.0555 -0.00000 350 0.0590 -0.00000 351 0.0614 -0.00000 352 0.0647 -0.00000 353 0.1350 -0.00000 354 0.3367 -0.00000 355 0.3385 -0.00000 356 0.3399 -0.00000 357 0.3641 -0.00000 358 0.3644 -0.00000 359 0.3663 -0.00000 360 0.4279 -0.00000 361 0.6952 -0.00000 362 0.7086 -0.00000 363 0.7281 -0.00000 364 1.6016 0.00000 365 1.8176 0.00000 366 1.8194 0.00000 367 1.8197 0.00000 368 1.8209 0.00000 369 1.8221 0.00000 370 1.8255 0.00000 371 2.0805 0.00000 372 2.1171 0.00000 373 2.1333 0.00000 374 2.1369 0.00000 375 2.1445 0.00000 376 2.1535 0.00000 377 2.1753 0.00000 378 2.1879 0.00000 379 2.2686 0.00000 380 2.3460 0.00000 381 2.3569 0.00000 382 2.3591 0.00000 383 2.3598 0.00000 384 2.3785 0.00000 385 2.4096 0.00000 386 2.4855 0.00000 387 2.4932 0.00000 388 2.5006 0.00000 389 2.8291 0.00000 390 2.8348 0.00000 391 2.8450 0.00000 392 3.4240 0.00000 393 3.4623 0.00000 394 3.4690 0.00000 395 3.4849 0.00000 396 3.5042 0.00000 397 3.5373 0.00000 398 4.3481 0.00000 399 4.3809 0.00000 400 4.4371 0.00000 401 4.4534 0.00000 402 4.4913 0.00000 403 4.5507 0.00000 404 4.8112 0.00000 405 5.1883 0.00000 406 5.2554 0.00000 407 5.3010 0.00000 408 5.3306 0.00000 409 5.3437 0.00000 410 5.3686 0.00000 411 5.3834 0.00000 412 5.4674 0.00000 413 5.5405 0.00000 414 5.5987 0.00000 415 5.7320 0.00000 416 5.7829 0.00000 417 5.7957 0.00000 418 5.8585 0.00000 419 5.8988 0.00000 420 5.9210 0.00000 421 6.0406 0.00000 422 6.1744 0.00000 423 6.3019 0.00000 424 6.3083 0.00000 425 6.3690 0.00000 426 6.3744 0.00000 427 6.4062 0.00000 428 6.4447 0.00000 429 6.5715 0.00000 430 6.5976 0.00000 431 6.7642 0.00000 432 6.8339 0.00000 433 6.8765 0.00000 434 6.9711 0.00000 435 7.0383 0.00000 436 7.1051 0.00000 437 7.1194 0.00000 438 7.1859 0.00000 439 7.2051 0.00000 440 7.2313 0.00000 441 7.2814 0.00000 442 7.3190 0.00000 443 7.3941 0.00000 444 7.4121 0.00000 445 7.4792 0.00000 446 7.5931 0.00000 447 7.6037 0.00000 448 8.8462 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2493 1.00000 2 -21.4531 1.00000 3 -20.9643 1.00000 4 -20.2728 1.00000 5 -10.7813 1.00000 6 -10.0865 1.00000 7 -9.6054 1.00000 8 -8.9277 1.00000 9 -8.8130 1.00000 10 -8.3171 1.00000 11 -8.3152 1.00000 12 -8.2476 1.00000 13 -7.6115 1.00000 14 -7.4283 1.00000 15 -7.4250 1.00000 16 -7.2983 1.00000 17 -7.1744 1.00000 18 -7.1037 1.00000 19 -7.0956 1.00000 20 -7.0903 1.00000 21 -7.0794 1.00000 22 -6.9987 1.00000 23 -6.9094 1.00000 24 -6.9068 1.00000 25 -6.8542 1.00000 26 -6.7536 1.00000 27 -6.7522 1.00000 28 -6.7156 1.00000 29 -6.6872 1.00000 30 -6.6850 1.00000 31 -6.5860 1.00000 32 -6.5795 1.00000 33 -6.5488 1.00000 34 -6.4714 1.00000 35 -6.4697 1.00000 36 -6.4602 1.00000 37 -6.3701 1.00000 38 -6.3578 1.00000 39 -6.3521 1.00000 40 -6.3477 1.00000 41 -6.3428 1.00000 42 -6.3254 1.00000 43 -6.3225 1.00000 44 -6.2178 1.00000 45 -6.2113 1.00000 46 -6.2009 1.00000 47 -6.1621 1.00000 48 -6.1105 1.00000 49 -6.1054 1.00000 50 -6.0411 1.00000 51 -6.0394 1.00000 52 -6.0147 1.00000 53 -6.0109 1.00000 54 -5.9917 1.00000 55 -5.9857 1.00000 56 -5.9776 1.00000 57 -5.9620 1.00000 58 -5.9518 1.00000 59 -5.9494 1.00000 60 -5.9414 1.00000 61 -5.9367 1.00000 62 -5.9348 1.00000 63 -5.9292 1.00000 64 -5.8550 1.00000 65 -5.8499 1.00000 66 -5.7820 1.00000 67 -5.7789 1.00000 68 -5.7257 1.00000 69 -5.6937 1.00000 70 -5.6866 1.00000 71 -5.6175 1.00000 72 -5.6045 1.00000 73 -5.5948 1.00000 74 -5.5878 1.00000 75 -5.5257 1.00000 76 -5.5220 1.00000 77 -5.4791 1.00000 78 -5.4134 1.00000 79 -5.3971 1.00000 80 -5.3336 1.00000 81 -5.2863 1.00000 82 -5.2561 1.00000 83 -5.2218 1.00000 84 -5.2177 1.00000 85 -5.1741 1.00000 86 -5.1584 1.00000 87 -5.1339 1.00000 88 -5.0696 1.00000 89 -5.0613 1.00000 90 -5.0470 1.00000 91 -5.0428 1.00000 92 -5.0064 1.00000 93 -5.0000 1.00000 94 -4.9803 1.00000 95 -4.9628 1.00000 96 -4.9324 1.00000 97 -4.8798 1.00000 98 -4.8755 1.00000 99 -4.8200 1.00000 100 -4.8140 1.00000 101 -4.7745 1.00000 102 -4.7708 1.00000 103 -4.7500 1.00000 104 -4.7433 1.00000 105 -4.7346 1.00000 106 -4.7000 1.00000 107 -4.6967 1.00000 108 -4.6232 1.00000 109 -4.6199 1.00000 110 -4.5969 1.00000 111 -4.5749 1.00000 112 -4.5531 1.00000 113 -4.5482 1.00000 114 -4.5043 1.00000 115 -4.5007 1.00000 116 -4.4678 1.00000 117 -4.3816 1.00000 118 -4.3644 1.00000 119 -4.3524 1.00000 120 -4.3225 1.00000 121 -4.3175 1.00000 122 -4.2616 1.00000 123 -4.2474 1.00000 124 -4.2010 1.00000 125 -4.1680 1.00000 126 -4.1601 1.00000 127 -4.1557 1.00000 128 -4.1376 1.00000 129 -4.1218 1.00000 130 -4.0963 1.00000 131 -4.0631 1.00000 132 -4.0521 1.00000 133 -4.0496 1.00000 134 -4.0379 1.00000 135 -4.0235 1.00000 136 -4.0009 1.00000 137 -3.9828 1.00000 138 -3.9721 1.00000 139 -3.9532 1.00000 140 -3.9447 1.00000 141 -3.9310 1.00000 142 -3.9236 1.00000 143 -3.8928 1.00000 144 -3.8648 1.00000 145 -3.8355 1.00000 146 -3.7695 1.00000 147 -3.7643 1.00000 148 -3.7519 1.00000 149 -3.7467 1.00000 150 -3.7411 1.00000 151 -3.7334 1.00000 152 -3.7089 1.00000 153 -3.6863 1.00000 154 -3.6637 1.00000 155 -3.6506 1.00000 156 -3.6313 1.00000 157 -3.6233 1.00000 158 -3.6108 1.00000 159 -3.5921 1.00000 160 -3.5789 1.00000 161 -3.5492 1.00000 162 -3.5394 1.00000 163 -3.5376 1.00000 164 -3.5298 1.00000 165 -3.5237 1.00000 166 -3.5062 1.00000 167 -3.4864 1.00000 168 -3.4778 1.00000 169 -3.4648 1.00000 170 -3.4258 1.00000 171 -3.4140 1.00000 172 -3.4108 1.00000 173 -3.3937 1.00000 174 -3.3827 1.00000 175 -3.3756 1.00000 176 -3.3656 1.00000 177 -3.3527 1.00000 178 -3.3420 1.00000 179 -3.3357 1.00000 180 -3.3209 1.00000 181 -3.2878 1.00000 182 -3.2601 1.00000 183 -3.2551 1.00000 184 -3.2357 1.00000 185 -3.2270 1.00000 186 -3.2199 1.00000 187 -3.2136 1.00000 188 -3.1997 1.00000 189 -3.1857 1.00000 190 -3.1786 1.00000 191 -3.1744 1.00000 192 -3.1706 1.00000 193 -3.1538 1.00000 194 -3.1476 1.00000 195 -3.1404 1.00000 196 -3.1352 1.00000 197 -3.0762 1.00000 198 -3.0732 1.00000 199 -3.0198 1.00000 200 -2.9930 1.00000 201 -2.9664 1.00000 202 -2.9278 1.00000 203 -2.8882 1.00000 204 -2.8808 1.00000 205 -2.8767 1.00000 206 -2.8667 1.00000 207 -2.8516 1.00000 208 -2.8094 1.00000 209 -2.7643 1.00000 210 -2.7600 1.00000 211 -2.7570 1.00000 212 -2.7500 1.00000 213 -2.7354 1.00000 214 -2.6981 1.00000 215 -2.6010 1.00000 216 -2.5929 1.00000 217 -2.5859 1.00000 218 -2.5795 1.00000 219 -2.5647 1.00000 220 -2.5385 1.00000 221 -2.4365 1.00000 222 -2.4231 1.00000 223 -2.4204 1.00000 224 -2.4193 1.00000 225 -2.4115 1.00000 226 -2.4086 1.00000 227 -2.4056 1.00000 228 -2.4006 1.00000 229 -2.3829 1.00000 230 -2.3806 1.00000 231 -2.3714 1.00000 232 -2.3443 1.00000 233 -2.3303 1.00000 234 -2.3218 1.00000 235 -2.3060 1.00000 236 -2.3015 1.00000 237 -2.2459 1.00000 238 -2.2170 1.00000 239 -2.2101 1.00000 240 -2.1984 1.00000 241 -2.1930 1.00000 242 -2.1567 1.00000 243 -2.1444 1.00000 244 -2.1121 1.00000 245 -2.0657 1.00000 246 -2.0324 1.00000 247 -2.0075 1.00000 248 -1.9828 1.00000 249 -1.9695 1.00000 250 -1.9581 1.00000 251 -1.9408 1.00000 252 -1.9305 1.00000 253 -1.8500 1.00000 254 -1.8385 1.00000 255 -1.8266 1.00000 256 -1.7958 1.00000 257 -1.7526 1.00000 258 -1.7509 1.00000 259 -1.6600 1.00000 260 -1.6453 1.00000 261 -1.6385 1.00000 262 -1.6192 1.00000 263 -1.6145 1.00000 264 -1.6017 1.00000 265 -1.5970 1.00000 266 -1.5555 1.00000 267 -1.5442 1.00000 268 -1.4763 1.00000 269 -1.4544 1.00000 270 -1.4376 1.00000 271 -1.4350 1.00000 272 -1.4286 1.00000 273 -1.4178 1.00000 274 -1.3853 1.00000 275 -1.3689 1.00000 276 -1.3595 1.00000 277 -1.3520 1.00000 278 -1.3476 1.00000 279 -1.3426 1.00000 280 -1.3318 1.00000 281 -1.3128 1.00000 282 -1.3055 1.00000 283 -1.2900 1.00000 284 -1.2632 1.00000 285 -1.2523 1.00000 286 -1.2270 1.00000 287 -1.2191 1.00000 288 -1.1946 1.00000 289 -1.1832 1.00000 290 -1.1472 1.00000 291 -1.1413 1.00000 292 -1.0980 1.00000 293 -1.0835 1.00000 294 -1.0817 1.00000 295 -1.0776 1.00000 296 -1.0695 1.00000 297 -1.0418 1.00000 298 -0.9206 1.00000 299 -0.9165 1.00000 300 -0.8768 1.00000 301 -0.8661 1.00000 302 -0.8576 1.00000 303 -0.8528 1.00000 304 -0.8276 1.00000 305 -0.8066 1.00000 306 -0.7952 1.00000 307 -0.7507 1.00000 308 -0.7402 1.00000 309 -0.7233 1.00000 310 -0.6932 1.00000 311 -0.6773 1.00000 312 -0.6733 1.00000 313 -0.6642 1.00000 314 -0.6245 1.00000 315 -0.6139 1.00000 316 -0.6093 1.00000 317 -0.5702 1.00000 318 -0.5593 1.00000 319 -0.5520 1.00000 320 -0.5423 1.00000 321 -0.4979 1.00000 322 -0.4913 1.00000 323 -0.4599 1.00000 324 -0.4564 1.00000 325 -0.4373 1.00000 326 -0.4323 1.00000 327 -0.4286 1.00000 328 -0.4156 1.00001 329 -0.4130 1.00002 330 -0.3838 1.00044 331 -0.3761 1.00091 332 -0.3667 1.00208 333 -0.3661 1.00218 334 -0.3614 1.00319 335 -0.3480 1.00823 336 -0.3393 1.01377 337 -0.2578 0.65530 338 -0.2412 0.37906 339 -0.2356 0.29027 340 -0.2317 0.23382 341 -0.1833 -0.03460 342 -0.1784 -0.03176 343 -0.1724 -0.02671 344 -0.1643 -0.01930 345 -0.1622 -0.01743 346 -0.1584 -0.01437 347 -0.1335 -0.00272 348 -0.1307 -0.00216 349 -0.0109 -0.00000 350 0.0256 -0.00000 351 0.0290 -0.00000 352 0.0554 -0.00000 353 0.0582 -0.00000 354 0.0854 -0.00000 355 0.0898 -0.00000 356 0.1011 -0.00000 357 0.3000 -0.00000 358 0.4076 -0.00000 359 0.4277 -0.00000 360 0.4301 -0.00000 361 0.5288 -0.00000 362 0.5653 -0.00000 363 0.6094 -0.00000 364 0.6185 -0.00000 365 0.6701 -0.00000 366 1.2464 0.00000 367 1.3621 0.00000 368 1.3715 0.00000 369 1.4516 0.00000 370 1.5217 0.00000 371 1.6100 0.00000 372 1.6434 0.00000 373 1.7215 0.00000 374 1.7375 0.00000 375 1.7539 0.00000 376 1.8527 0.00000 377 1.9046 0.00000 378 2.0671 0.00000 379 2.0754 0.00000 380 2.2480 0.00000 381 2.2606 0.00000 382 2.7047 0.00000 383 2.7367 0.00000 384 2.7553 0.00000 385 2.7908 0.00000 386 2.9688 0.00000 387 3.0402 0.00000 388 3.2815 0.00000 389 3.2846 0.00000 390 3.3102 0.00000 391 3.3397 0.00000 392 3.7306 0.00000 393 3.7825 0.00000 394 3.9355 0.00000 395 3.9546 0.00000 396 4.0104 0.00000 397 4.0597 0.00000 398 4.0813 0.00000 399 4.2062 0.00000 400 4.2294 0.00000 401 4.8141 0.00000 402 5.0079 0.00000 403 5.0171 0.00000 404 5.1502 0.00000 405 5.2152 0.00000 406 5.2585 0.00000 407 5.3562 0.00000 408 5.3970 0.00000 409 5.4137 0.00000 410 5.4325 0.00000 411 5.4856 0.00000 412 5.5465 0.00000 413 5.6558 0.00000 414 5.7001 0.00000 415 5.7303 0.00000 416 5.8181 0.00000 417 5.8841 0.00000 418 5.9041 0.00000 419 5.9331 0.00000 420 5.9499 0.00000 421 5.9514 0.00000 422 5.9670 0.00000 423 5.9999 0.00000 424 6.0270 0.00000 425 6.0482 0.00000 426 6.1464 0.00000 427 6.2947 0.00000 428 6.3121 0.00000 429 6.4074 0.00000 430 6.5014 0.00000 431 6.5578 0.00000 432 6.6255 0.00000 433 6.6735 0.00000 434 6.6872 0.00000 435 6.7410 0.00000 436 6.7524 0.00000 437 6.7791 0.00000 438 6.8084 0.00000 439 6.8198 0.00000 440 6.8839 0.00000 441 6.9122 0.00000 442 6.9404 0.00000 443 6.9735 0.00000 444 7.0853 0.00000 445 7.1542 0.00000 446 7.2169 0.00000 447 7.3118 0.00000 448 7.6736 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2493 1.00000 2 -21.4532 1.00000 3 -20.9644 1.00000 4 -20.2728 1.00000 5 -10.7812 1.00000 6 -10.0866 1.00000 7 -9.6053 1.00000 8 -8.9268 1.00000 9 -8.8138 1.00000 10 -8.3168 1.00000 11 -8.3156 1.00000 12 -8.2476 1.00000 13 -7.6114 1.00000 14 -7.4282 1.00000 15 -7.4259 1.00000 16 -7.2968 1.00000 17 -7.1754 1.00000 18 -7.1028 1.00000 19 -7.0936 1.00000 20 -7.0883 1.00000 21 -7.0837 1.00000 22 -6.9973 1.00000 23 -6.9096 1.00000 24 -6.9073 1.00000 25 -6.8545 1.00000 26 -6.7528 1.00000 27 -6.7523 1.00000 28 -6.7158 1.00000 29 -6.6872 1.00000 30 -6.6861 1.00000 31 -6.5860 1.00000 32 -6.5785 1.00000 33 -6.5478 1.00000 34 -6.4709 1.00000 35 -6.4698 1.00000 36 -6.4594 1.00000 37 -6.3715 1.00000 38 -6.3569 1.00000 39 -6.3518 1.00000 40 -6.3468 1.00000 41 -6.3440 1.00000 42 -6.3240 1.00000 43 -6.3230 1.00000 44 -6.2164 1.00000 45 -6.2120 1.00000 46 -6.1973 1.00000 47 -6.1581 1.00000 48 -6.1163 1.00000 49 -6.1053 1.00000 50 -6.0455 1.00000 51 -6.0415 1.00000 52 -6.0192 1.00000 53 -6.0115 1.00000 54 -5.9944 1.00000 55 -5.9846 1.00000 56 -5.9728 1.00000 57 -5.9626 1.00000 58 -5.9530 1.00000 59 -5.9498 1.00000 60 -5.9456 1.00000 61 -5.9359 1.00000 62 -5.9333 1.00000 63 -5.9291 1.00000 64 -5.8583 1.00000 65 -5.8492 1.00000 66 -5.7822 1.00000 67 -5.7793 1.00000 68 -5.7179 1.00000 69 -5.6969 1.00000 70 -5.6831 1.00000 71 -5.6161 1.00000 72 -5.6063 1.00000 73 -5.5945 1.00000 74 -5.5889 1.00000 75 -5.5279 1.00000 76 -5.5213 1.00000 77 -5.4909 1.00000 78 -5.4090 1.00000 79 -5.3989 1.00000 80 -5.3356 1.00000 81 -5.2821 1.00000 82 -5.2576 1.00000 83 -5.2210 1.00000 84 -5.2152 1.00000 85 -5.1724 1.00000 86 -5.1645 1.00000 87 -5.1295 1.00000 88 -5.0717 1.00000 89 -5.0632 1.00000 90 -5.0456 1.00000 91 -5.0375 1.00000 92 -5.0023 1.00000 93 -4.9994 1.00000 94 -4.9760 1.00000 95 -4.9681 1.00000 96 -4.9308 1.00000 97 -4.8787 1.00000 98 -4.8744 1.00000 99 -4.8204 1.00000 100 -4.8132 1.00000 101 -4.7738 1.00000 102 -4.7719 1.00000 103 -4.7506 1.00000 104 -4.7393 1.00000 105 -4.7364 1.00000 106 -4.6988 1.00000 107 -4.6961 1.00000 108 -4.6231 1.00000 109 -4.6177 1.00000 110 -4.5876 1.00000 111 -4.5827 1.00000 112 -4.5579 1.00000 113 -4.5454 1.00000 114 -4.5032 1.00000 115 -4.5005 1.00000 116 -4.4698 1.00000 117 -4.3724 1.00000 118 -4.3630 1.00000 119 -4.3585 1.00000 120 -4.3274 1.00000 121 -4.3192 1.00000 122 -4.2686 1.00000 123 -4.2465 1.00000 124 -4.2037 1.00000 125 -4.1690 1.00000 126 -4.1602 1.00000 127 -4.1566 1.00000 128 -4.1281 1.00000 129 -4.1257 1.00000 130 -4.0954 1.00000 131 -4.0655 1.00000 132 -4.0522 1.00000 133 -4.0499 1.00000 134 -4.0415 1.00000 135 -4.0312 1.00000 136 -4.0051 1.00000 137 -3.9808 1.00000 138 -3.9722 1.00000 139 -3.9526 1.00000 140 -3.9363 1.00000 141 -3.9291 1.00000 142 -3.9166 1.00000 143 -3.8853 1.00000 144 -3.8622 1.00000 145 -3.8375 1.00000 146 -3.7658 1.00000 147 -3.7624 1.00000 148 -3.7538 1.00000 149 -3.7501 1.00000 150 -3.7422 1.00000 151 -3.7342 1.00000 152 -3.7096 1.00000 153 -3.6946 1.00000 154 -3.6637 1.00000 155 -3.6531 1.00000 156 -3.6292 1.00000 157 -3.6195 1.00000 158 -3.6093 1.00000 159 -3.5954 1.00000 160 -3.5760 1.00000 161 -3.5473 1.00000 162 -3.5383 1.00000 163 -3.5335 1.00000 164 -3.5290 1.00000 165 -3.5176 1.00000 166 -3.4988 1.00000 167 -3.4882 1.00000 168 -3.4772 1.00000 169 -3.4639 1.00000 170 -3.4201 1.00000 171 -3.4165 1.00000 172 -3.4093 1.00000 173 -3.3877 1.00000 174 -3.3787 1.00000 175 -3.3764 1.00000 176 -3.3648 1.00000 177 -3.3532 1.00000 178 -3.3391 1.00000 179 -3.3351 1.00000 180 -3.3222 1.00000 181 -3.2834 1.00000 182 -3.2595 1.00000 183 -3.2512 1.00000 184 -3.2394 1.00000 185 -3.2323 1.00000 186 -3.2204 1.00000 187 -3.2038 1.00000 188 -3.2004 1.00000 189 -3.1895 1.00000 190 -3.1819 1.00000 191 -3.1779 1.00000 192 -3.1759 1.00000 193 -3.1609 1.00000 194 -3.1490 1.00000 195 -3.1376 1.00000 196 -3.1307 1.00000 197 -3.0886 1.00000 198 -3.0741 1.00000 199 -3.0351 1.00000 200 -2.9767 1.00000 201 -2.9665 1.00000 202 -2.9514 1.00000 203 -2.8923 1.00000 204 -2.8822 1.00000 205 -2.8765 1.00000 206 -2.8617 1.00000 207 -2.8515 1.00000 208 -2.8231 1.00000 209 -2.7636 1.00000 210 -2.7592 1.00000 211 -2.7575 1.00000 212 -2.7496 1.00000 213 -2.7282 1.00000 214 -2.6873 1.00000 215 -2.6059 1.00000 216 -2.5937 1.00000 217 -2.5860 1.00000 218 -2.5798 1.00000 219 -2.5765 1.00000 220 -2.5360 1.00000 221 -2.4354 1.00000 222 -2.4260 1.00000 223 -2.4220 1.00000 224 -2.4164 1.00000 225 -2.4125 1.00000 226 -2.4109 1.00000 227 -2.4032 1.00000 228 -2.3998 1.00000 229 -2.3938 1.00000 230 -2.3805 1.00000 231 -2.3606 1.00000 232 -2.3435 1.00000 233 -2.3381 1.00000 234 -2.3161 1.00000 235 -2.3054 1.00000 236 -2.2909 1.00000 237 -2.2554 1.00000 238 -2.2112 1.00000 239 -2.2080 1.00000 240 -2.2037 1.00000 241 -2.1961 1.00000 242 -2.1564 1.00000 243 -2.1417 1.00000 244 -2.1034 1.00000 245 -2.0476 1.00000 246 -2.0311 1.00000 247 -2.0042 1.00000 248 -1.9918 1.00000 249 -1.9744 1.00000 250 -1.9558 1.00000 251 -1.9401 1.00000 252 -1.9337 1.00000 253 -1.8524 1.00000 254 -1.8422 1.00000 255 -1.8234 1.00000 256 -1.8143 1.00000 257 -1.7531 1.00000 258 -1.7485 1.00000 259 -1.6627 1.00000 260 -1.6453 1.00000 261 -1.6416 1.00000 262 -1.6199 1.00000 263 -1.6093 1.00000 264 -1.6015 1.00000 265 -1.5960 1.00000 266 -1.5556 1.00000 267 -1.5384 1.00000 268 -1.4699 1.00000 269 -1.4596 1.00000 270 -1.4360 1.00000 271 -1.4321 1.00000 272 -1.4240 1.00000 273 -1.4145 1.00000 274 -1.3858 1.00000 275 -1.3786 1.00000 276 -1.3563 1.00000 277 -1.3500 1.00000 278 -1.3487 1.00000 279 -1.3433 1.00000 280 -1.3326 1.00000 281 -1.3125 1.00000 282 -1.3059 1.00000 283 -1.2855 1.00000 284 -1.2774 1.00000 285 -1.2478 1.00000 286 -1.2297 1.00000 287 -1.2195 1.00000 288 -1.1962 1.00000 289 -1.1902 1.00000 290 -1.1474 1.00000 291 -1.1412 1.00000 292 -1.0993 1.00000 293 -1.0841 1.00000 294 -1.0824 1.00000 295 -1.0726 1.00000 296 -1.0677 1.00000 297 -1.0462 1.00000 298 -0.9207 1.00000 299 -0.9149 1.00000 300 -0.8780 1.00000 301 -0.8668 1.00000 302 -0.8581 1.00000 303 -0.8496 1.00000 304 -0.8120 1.00000 305 -0.8053 1.00000 306 -0.7998 1.00000 307 -0.7505 1.00000 308 -0.7403 1.00000 309 -0.7256 1.00000 310 -0.6866 1.00000 311 -0.6796 1.00000 312 -0.6730 1.00000 313 -0.6594 1.00000 314 -0.6251 1.00000 315 -0.6134 1.00000 316 -0.6088 1.00000 317 -0.5720 1.00000 318 -0.5562 1.00000 319 -0.5546 1.00000 320 -0.5405 1.00000 321 -0.4978 1.00000 322 -0.4911 1.00000 323 -0.4638 1.00000 324 -0.4564 1.00000 325 -0.4347 1.00000 326 -0.4333 1.00000 327 -0.4262 1.00000 328 -0.4163 1.00001 329 -0.4117 1.00002 330 -0.3842 1.00042 331 -0.3742 1.00109 332 -0.3709 1.00145 333 -0.3655 1.00229 334 -0.3602 1.00348 335 -0.3510 1.00675 336 -0.3381 1.01467 337 -0.2610 0.70455 338 -0.2430 0.40828 339 -0.2367 0.30698 340 -0.2316 0.23228 341 -0.1847 -0.03508 342 -0.1792 -0.03232 343 -0.1730 -0.02728 344 -0.1679 -0.02254 345 -0.1652 -0.02014 346 -0.1567 -0.01314 347 -0.1327 -0.00255 348 -0.1308 -0.00218 349 -0.0046 -0.00000 350 0.0187 -0.00000 351 0.0298 -0.00000 352 0.0596 -0.00000 353 0.0616 -0.00000 354 0.0871 -0.00000 355 0.0916 -0.00000 356 0.1018 -0.00000 357 0.2977 -0.00000 358 0.4078 -0.00000 359 0.4281 -0.00000 360 0.4307 -0.00000 361 0.5367 -0.00000 362 0.5600 -0.00000 363 0.6115 -0.00000 364 0.6216 -0.00000 365 0.6732 -0.00000 366 1.2485 0.00000 367 1.3637 0.00000 368 1.3689 0.00000 369 1.4617 0.00000 370 1.5306 0.00000 371 1.5920 0.00000 372 1.6543 0.00000 373 1.7041 0.00000 374 1.7361 0.00000 375 1.7411 0.00000 376 1.8686 0.00000 377 1.9100 0.00000 378 2.0624 0.00000 379 2.0736 0.00000 380 2.2459 0.00000 381 2.2556 0.00000 382 2.7123 0.00000 383 2.7352 0.00000 384 2.7534 0.00000 385 2.7880 0.00000 386 2.9654 0.00000 387 3.0364 0.00000 388 3.2827 0.00000 389 3.2839 0.00000 390 3.3037 0.00000 391 3.3440 0.00000 392 3.7474 0.00000 393 3.7640 0.00000 394 3.9338 0.00000 395 3.9549 0.00000 396 4.0144 0.00000 397 4.0586 0.00000 398 4.0810 0.00000 399 4.2136 0.00000 400 4.2285 0.00000 401 4.8369 0.00000 402 5.0094 0.00000 403 5.0184 0.00000 404 5.1391 0.00000 405 5.2149 0.00000 406 5.2313 0.00000 407 5.3588 0.00000 408 5.3839 0.00000 409 5.4159 0.00000 410 5.4328 0.00000 411 5.4785 0.00000 412 5.5515 0.00000 413 5.6691 0.00000 414 5.7038 0.00000 415 5.7235 0.00000 416 5.7944 0.00000 417 5.8961 0.00000 418 5.9160 0.00000 419 5.9274 0.00000 420 5.9502 0.00000 421 5.9525 0.00000 422 5.9597 0.00000 423 6.0079 0.00000 424 6.0522 0.00000 425 6.0827 0.00000 426 6.1364 0.00000 427 6.2649 0.00000 428 6.3218 0.00000 429 6.4231 0.00000 430 6.5301 0.00000 431 6.5646 0.00000 432 6.5969 0.00000 433 6.6374 0.00000 434 6.7002 0.00000 435 6.7280 0.00000 436 6.7479 0.00000 437 6.7700 0.00000 438 6.7972 0.00000 439 6.8330 0.00000 440 6.8716 0.00000 441 6.9069 0.00000 442 6.9399 0.00000 443 7.0007 0.00000 444 7.0298 0.00000 445 7.0674 0.00000 446 7.2211 0.00000 447 7.2861 0.00000 448 7.3178 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2493 1.00000 2 -21.4532 1.00000 3 -20.9643 1.00000 4 -20.2728 1.00000 5 -10.7812 1.00000 6 -10.0867 1.00000 7 -9.6055 1.00000 8 -8.9284 1.00000 9 -8.8123 1.00000 10 -8.3165 1.00000 11 -8.3151 1.00000 12 -8.2476 1.00000 13 -7.6121 1.00000 14 -7.4262 1.00000 15 -7.4246 1.00000 16 -7.3027 1.00000 17 -7.1711 1.00000 18 -7.1028 1.00000 19 -7.0939 1.00000 20 -7.0898 1.00000 21 -7.0821 1.00000 22 -7.0032 1.00000 23 -6.9098 1.00000 24 -6.9080 1.00000 25 -6.8543 1.00000 26 -6.7539 1.00000 27 -6.7518 1.00000 28 -6.7121 1.00000 29 -6.6856 1.00000 30 -6.6845 1.00000 31 -6.5861 1.00000 32 -6.5828 1.00000 33 -6.5469 1.00000 34 -6.4728 1.00000 35 -6.4709 1.00000 36 -6.4590 1.00000 37 -6.3643 1.00000 38 -6.3627 1.00000 39 -6.3544 1.00000 40 -6.3477 1.00000 41 -6.3411 1.00000 42 -6.3249 1.00000 43 -6.3226 1.00000 44 -6.2177 1.00000 45 -6.2142 1.00000 46 -6.1962 1.00000 47 -6.1542 1.00000 48 -6.1187 1.00000 49 -6.1030 1.00000 50 -6.0383 1.00000 51 -6.0377 1.00000 52 -6.0198 1.00000 53 -6.0091 1.00000 54 -5.9958 1.00000 55 -5.9879 1.00000 56 -5.9673 1.00000 57 -5.9607 1.00000 58 -5.9516 1.00000 59 -5.9469 1.00000 60 -5.9464 1.00000 61 -5.9352 1.00000 62 -5.9342 1.00000 63 -5.9312 1.00000 64 -5.8574 1.00000 65 -5.8541 1.00000 66 -5.7827 1.00000 67 -5.7795 1.00000 68 -5.7180 1.00000 69 -5.6979 1.00000 70 -5.6831 1.00000 71 -5.6211 1.00000 72 -5.6028 1.00000 73 -5.5969 1.00000 74 -5.5894 1.00000 75 -5.5264 1.00000 76 -5.5243 1.00000 77 -5.4913 1.00000 78 -5.4159 1.00000 79 -5.3953 1.00000 80 -5.3276 1.00000 81 -5.2748 1.00000 82 -5.2597 1.00000 83 -5.2211 1.00000 84 -5.2116 1.00000 85 -5.1683 1.00000 86 -5.1645 1.00000 87 -5.1388 1.00000 88 -5.0703 1.00000 89 -5.0604 1.00000 90 -5.0504 1.00000 91 -5.0362 1.00000 92 -5.0072 1.00000 93 -4.9989 1.00000 94 -4.9729 1.00000 95 -4.9673 1.00000 96 -4.9402 1.00000 97 -4.8811 1.00000 98 -4.8732 1.00000 99 -4.8216 1.00000 100 -4.8093 1.00000 101 -4.7733 1.00000 102 -4.7683 1.00000 103 -4.7494 1.00000 104 -4.7392 1.00000 105 -4.7328 1.00000 106 -4.7021 1.00000 107 -4.6996 1.00000 108 -4.6227 1.00000 109 -4.6166 1.00000 110 -4.5912 1.00000 111 -4.5859 1.00000 112 -4.5580 1.00000 113 -4.5406 1.00000 114 -4.5043 1.00000 115 -4.5011 1.00000 116 -4.4688 1.00000 117 -4.3721 1.00000 118 -4.3667 1.00000 119 -4.3627 1.00000 120 -4.3271 1.00000 121 -4.3153 1.00000 122 -4.2756 1.00000 123 -4.2468 1.00000 124 -4.2011 1.00000 125 -4.1702 1.00000 126 -4.1570 1.00000 127 -4.1467 1.00000 128 -4.1317 1.00000 129 -4.1202 1.00000 130 -4.0825 1.00000 131 -4.0604 1.00000 132 -4.0518 1.00000 133 -4.0499 1.00000 134 -4.0376 1.00000 135 -4.0312 1.00000 136 -3.9898 1.00000 137 -3.9799 1.00000 138 -3.9750 1.00000 139 -3.9603 1.00000 140 -3.9441 1.00000 141 -3.9371 1.00000 142 -3.9255 1.00000 143 -3.8880 1.00000 144 -3.8684 1.00000 145 -3.8444 1.00000 146 -3.7667 1.00000 147 -3.7550 1.00000 148 -3.7502 1.00000 149 -3.7446 1.00000 150 -3.7398 1.00000 151 -3.7334 1.00000 152 -3.7088 1.00000 153 -3.6728 1.00000 154 -3.6637 1.00000 155 -3.6502 1.00000 156 -3.6312 1.00000 157 -3.6267 1.00000 158 -3.5994 1.00000 159 -3.5917 1.00000 160 -3.5858 1.00000 161 -3.5581 1.00000 162 -3.5471 1.00000 163 -3.5408 1.00000 164 -3.5348 1.00000 165 -3.5280 1.00000 166 -3.5024 1.00000 167 -3.4972 1.00000 168 -3.4842 1.00000 169 -3.4764 1.00000 170 -3.4258 1.00000 171 -3.4182 1.00000 172 -3.4045 1.00000 173 -3.3975 1.00000 174 -3.3919 1.00000 175 -3.3749 1.00000 176 -3.3686 1.00000 177 -3.3618 1.00000 178 -3.3453 1.00000 179 -3.3357 1.00000 180 -3.3307 1.00000 181 -3.2762 1.00000 182 -3.2652 1.00000 183 -3.2556 1.00000 184 -3.2359 1.00000 185 -3.2256 1.00000 186 -3.2196 1.00000 187 -3.2061 1.00000 188 -3.1892 1.00000 189 -3.1820 1.00000 190 -3.1790 1.00000 191 -3.1636 1.00000 192 -3.1601 1.00000 193 -3.1545 1.00000 194 -3.1483 1.00000 195 -3.1409 1.00000 196 -3.1252 1.00000 197 -3.0838 1.00000 198 -3.0717 1.00000 199 -3.0072 1.00000 200 -2.9820 1.00000 201 -2.9696 1.00000 202 -2.9485 1.00000 203 -2.8885 1.00000 204 -2.8825 1.00000 205 -2.8749 1.00000 206 -2.8657 1.00000 207 -2.8596 1.00000 208 -2.8167 1.00000 209 -2.7680 1.00000 210 -2.7617 1.00000 211 -2.7562 1.00000 212 -2.7511 1.00000 213 -2.7270 1.00000 214 -2.7047 1.00000 215 -2.6040 1.00000 216 -2.5950 1.00000 217 -2.5858 1.00000 218 -2.5798 1.00000 219 -2.5624 1.00000 220 -2.5400 1.00000 221 -2.4359 1.00000 222 -2.4254 1.00000 223 -2.4237 1.00000 224 -2.4192 1.00000 225 -2.4131 1.00000 226 -2.4079 1.00000 227 -2.4040 1.00000 228 -2.3985 1.00000 229 -2.3917 1.00000 230 -2.3852 1.00000 231 -2.3648 1.00000 232 -2.3451 1.00000 233 -2.3394 1.00000 234 -2.3089 1.00000 235 -2.3040 1.00000 236 -2.2893 1.00000 237 -2.2526 1.00000 238 -2.2182 1.00000 239 -2.2134 1.00000 240 -2.1955 1.00000 241 -2.1827 1.00000 242 -2.1549 1.00000 243 -2.1361 1.00000 244 -2.1160 1.00000 245 -2.0497 1.00000 246 -2.0342 1.00000 247 -1.9999 1.00000 248 -1.9960 1.00000 249 -1.9616 1.00000 250 -1.9524 1.00000 251 -1.9471 1.00000 252 -1.9340 1.00000 253 -1.8504 1.00000 254 -1.8433 1.00000 255 -1.8190 1.00000 256 -1.8147 1.00000 257 -1.7505 1.00000 258 -1.7477 1.00000 259 -1.6597 1.00000 260 -1.6503 1.00000 261 -1.6465 1.00000 262 -1.6175 1.00000 263 -1.6165 1.00000 264 -1.6001 1.00000 265 -1.5916 1.00000 266 -1.5563 1.00000 267 -1.5382 1.00000 268 -1.4682 1.00000 269 -1.4520 1.00000 270 -1.4409 1.00000 271 -1.4350 1.00000 272 -1.4290 1.00000 273 -1.4211 1.00000 274 -1.3803 1.00000 275 -1.3776 1.00000 276 -1.3612 1.00000 277 -1.3506 1.00000 278 -1.3470 1.00000 279 -1.3374 1.00000 280 -1.3345 1.00000 281 -1.3102 1.00000 282 -1.3057 1.00000 283 -1.2917 1.00000 284 -1.2730 1.00000 285 -1.2476 1.00000 286 -1.2339 1.00000 287 -1.2179 1.00000 288 -1.1976 1.00000 289 -1.1796 1.00000 290 -1.1445 1.00000 291 -1.1420 1.00000 292 -1.0969 1.00000 293 -1.0842 1.00000 294 -1.0809 1.00000 295 -1.0748 1.00000 296 -1.0683 1.00000 297 -1.0506 1.00000 298 -0.9180 1.00000 299 -0.9120 1.00000 300 -0.8934 1.00000 301 -0.8690 1.00000 302 -0.8599 1.00000 303 -0.8527 1.00000 304 -0.8152 1.00000 305 -0.8081 1.00000 306 -0.7948 1.00000 307 -0.7528 1.00000 308 -0.7417 1.00000 309 -0.7201 1.00000 310 -0.6919 1.00000 311 -0.6771 1.00000 312 -0.6756 1.00000 313 -0.6575 1.00000 314 -0.6255 1.00000 315 -0.6125 1.00000 316 -0.6105 1.00000 317 -0.5692 1.00000 318 -0.5581 1.00000 319 -0.5520 1.00000 320 -0.5453 1.00000 321 -0.5013 1.00000 322 -0.4914 1.00000 323 -0.4589 1.00000 324 -0.4572 1.00000 325 -0.4390 1.00000 326 -0.4337 1.00000 327 -0.4276 1.00000 328 -0.4209 1.00001 329 -0.4132 1.00002 330 -0.3812 1.00056 331 -0.3750 1.00101 332 -0.3673 1.00198 333 -0.3651 1.00236 334 -0.3530 1.00589 335 -0.3430 1.01121 336 -0.3368 1.01576 337 -0.2520 0.55931 338 -0.2362 0.29964 339 -0.2344 0.27218 340 -0.2259 0.15839 341 -0.1792 -0.03231 342 -0.1742 -0.02828 343 -0.1668 -0.02154 344 -0.1637 -0.01876 345 -0.1613 -0.01675 346 -0.1598 -0.01549 347 -0.1325 -0.00251 348 -0.1307 -0.00215 349 0.0066 -0.00000 350 0.0199 -0.00000 351 0.0295 -0.00000 352 0.0499 -0.00000 353 0.0506 -0.00000 354 0.0831 -0.00000 355 0.0857 -0.00000 356 0.1014 -0.00000 357 0.2956 -0.00000 358 0.4127 -0.00000 359 0.4284 -0.00000 360 0.4288 -0.00000 361 0.5307 -0.00000 362 0.5570 -0.00000 363 0.6125 -0.00000 364 0.6170 -0.00000 365 0.6728 -0.00000 366 1.2460 0.00000 367 1.3659 0.00000 368 1.3716 0.00000 369 1.4613 0.00000 370 1.5029 0.00000 371 1.6004 0.00000 372 1.6683 0.00000 373 1.6971 0.00000 374 1.7364 0.00000 375 1.7395 0.00000 376 1.8734 0.00000 377 1.9236 0.00000 378 2.0610 0.00000 379 2.0661 0.00000 380 2.2444 0.00000 381 2.2527 0.00000 382 2.7160 0.00000 383 2.7412 0.00000 384 2.7590 0.00000 385 2.7761 0.00000 386 2.9557 0.00000 387 3.0298 0.00000 388 3.2823 0.00000 389 3.2868 0.00000 390 3.3111 0.00000 391 3.3381 0.00000 392 3.7399 0.00000 393 3.7724 0.00000 394 3.9194 0.00000 395 3.9746 0.00000 396 4.0036 0.00000 397 4.0587 0.00000 398 4.0681 0.00000 399 4.2117 0.00000 400 4.2331 0.00000 401 4.8143 0.00000 402 5.0029 0.00000 403 5.0190 0.00000 404 5.1554 0.00000 405 5.2228 0.00000 406 5.2837 0.00000 407 5.3486 0.00000 408 5.3943 0.00000 409 5.4257 0.00000 410 5.4394 0.00000 411 5.4537 0.00000 412 5.5173 0.00000 413 5.6789 0.00000 414 5.7189 0.00000 415 5.7331 0.00000 416 5.8166 0.00000 417 5.8883 0.00000 418 5.9060 0.00000 419 5.9321 0.00000 420 5.9471 0.00000 421 5.9528 0.00000 422 5.9643 0.00000 423 5.9945 0.00000 424 6.0188 0.00000 425 6.0529 0.00000 426 6.1713 0.00000 427 6.2226 0.00000 428 6.3156 0.00000 429 6.4325 0.00000 430 6.5255 0.00000 431 6.5609 0.00000 432 6.6432 0.00000 433 6.6555 0.00000 434 6.6931 0.00000 435 6.7351 0.00000 436 6.7477 0.00000 437 6.7780 0.00000 438 6.7906 0.00000 439 6.8155 0.00000 440 6.8695 0.00000 441 6.9032 0.00000 442 6.9179 0.00000 443 7.0120 0.00000 444 7.1012 0.00000 445 7.1715 0.00000 446 7.2351 0.00000 447 7.3132 0.00000 448 7.6726 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2493 1.00000 2 -21.4532 1.00000 3 -20.9644 1.00000 4 -20.2729 1.00000 5 -10.7812 1.00000 6 -10.0862 1.00000 7 -9.1484 1.00000 8 -9.1407 1.00000 9 -9.1363 1.00000 10 -8.8130 1.00000 11 -7.8121 1.00000 12 -7.8012 1.00000 13 -7.7950 1.00000 14 -7.4462 1.00000 15 -7.4431 1.00000 16 -7.4408 1.00000 17 -7.0781 1.00000 18 -6.9761 1.00000 19 -6.9749 1.00000 20 -6.9697 1.00000 21 -6.9647 1.00000 22 -6.9622 1.00000 23 -6.9596 1.00000 24 -6.7016 1.00000 25 -6.6830 1.00000 26 -6.6781 1.00000 27 -6.6684 1.00000 28 -6.6667 1.00000 29 -6.6596 1.00000 30 -6.6113 1.00000 31 -6.6088 1.00000 32 -6.6066 1.00000 33 -6.6041 1.00000 34 -6.6012 1.00000 35 -6.5993 1.00000 36 -6.4724 1.00000 37 -6.4677 1.00000 38 -6.4597 1.00000 39 -6.4585 1.00000 40 -6.4528 1.00000 41 -6.4498 1.00000 42 -6.4099 1.00000 43 -6.4072 1.00000 44 -6.4014 1.00000 45 -6.3471 1.00000 46 -6.3456 1.00000 47 -6.1647 1.00000 48 -6.1635 1.00000 49 -6.1599 1.00000 50 -6.1585 1.00000 51 -6.1568 1.00000 52 -6.1551 1.00000 53 -6.0411 1.00000 54 -6.0343 1.00000 55 -6.0305 1.00000 56 -5.9865 1.00000 57 -5.9702 1.00000 58 -5.9630 1.00000 59 -5.9620 1.00000 60 -5.9578 1.00000 61 -5.9544 1.00000 62 -5.7057 1.00000 63 -5.6832 1.00000 64 -5.6793 1.00000 65 -5.6710 1.00000 66 -5.6612 1.00000 67 -5.6583 1.00000 68 -5.6548 1.00000 69 -5.6536 1.00000 70 -5.6469 1.00000 71 -5.6311 1.00000 72 -5.6182 1.00000 73 -5.6163 1.00000 74 -5.5553 1.00000 75 -5.5265 1.00000 76 -5.5228 1.00000 77 -5.5147 1.00000 78 -5.5126 1.00000 79 -5.5091 1.00000 80 -5.4617 1.00000 81 -5.4176 1.00000 82 -5.3902 1.00000 83 -5.3692 1.00000 84 -5.2924 1.00000 85 -5.1781 1.00000 86 -5.1718 1.00000 87 -5.1562 1.00000 88 -5.0522 1.00000 89 -5.0451 1.00000 90 -5.0410 1.00000 91 -5.0371 1.00000 92 -5.0344 1.00000 93 -5.0261 1.00000 94 -5.0160 1.00000 95 -5.0122 1.00000 96 -5.0091 1.00000 97 -5.0033 1.00000 98 -4.9775 1.00000 99 -4.8953 1.00000 100 -4.8943 1.00000 101 -4.8913 1.00000 102 -4.7863 1.00000 103 -4.7095 1.00000 104 -4.7048 1.00000 105 -4.6929 1.00000 106 -4.6904 1.00000 107 -4.6861 1.00000 108 -4.6791 1.00000 109 -4.6706 1.00000 110 -4.5522 1.00000 111 -4.5475 1.00000 112 -4.5439 1.00000 113 -4.4470 1.00000 114 -4.4303 1.00000 115 -4.4226 1.00000 116 -4.3441 1.00000 117 -4.3292 1.00000 118 -4.3210 1.00000 119 -4.3185 1.00000 120 -4.3132 1.00000 121 -4.3094 1.00000 122 -4.3045 1.00000 123 -4.3015 1.00000 124 -4.2983 1.00000 125 -4.2940 1.00000 126 -4.2910 1.00000 127 -4.2809 1.00000 128 -4.1481 1.00000 129 -4.0247 1.00000 130 -4.0231 1.00000 131 -4.0123 1.00000 132 -3.9995 1.00000 133 -3.9881 1.00000 134 -3.9842 1.00000 135 -3.9809 1.00000 136 -3.9746 1.00000 137 -3.9321 1.00000 138 -3.9262 1.00000 139 -3.9055 1.00000 140 -3.8610 1.00000 141 -3.8536 1.00000 142 -3.8489 1.00000 143 -3.8391 1.00000 144 -3.8348 1.00000 145 -3.8235 1.00000 146 -3.7778 1.00000 147 -3.7530 1.00000 148 -3.7444 1.00000 149 -3.7376 1.00000 150 -3.7350 1.00000 151 -3.7325 1.00000 152 -3.7261 1.00000 153 -3.7185 1.00000 154 -3.7057 1.00000 155 -3.6836 1.00000 156 -3.6709 1.00000 157 -3.6658 1.00000 158 -3.6592 1.00000 159 -3.6484 1.00000 160 -3.6290 1.00000 161 -3.6186 1.00000 162 -3.5954 1.00000 163 -3.5853 1.00000 164 -3.5541 1.00000 165 -3.5319 1.00000 166 -3.5261 1.00000 167 -3.4833 1.00000 168 -3.4592 1.00000 169 -3.4577 1.00000 170 -3.4539 1.00000 171 -3.4479 1.00000 172 -3.4426 1.00000 173 -3.4369 1.00000 174 -3.4347 1.00000 175 -3.4306 1.00000 176 -3.4118 1.00000 177 -3.4008 1.00000 178 -3.3945 1.00000 179 -3.3759 1.00000 180 -3.3628 1.00000 181 -3.3588 1.00000 182 -3.3500 1.00000 183 -3.3105 1.00000 184 -3.3031 1.00000 185 -3.2945 1.00000 186 -3.2747 1.00000 187 -3.2669 1.00000 188 -3.2555 1.00000 189 -3.2067 1.00000 190 -3.1977 1.00000 191 -3.1569 1.00000 192 -3.1296 1.00000 193 -3.1267 1.00000 194 -3.1205 1.00000 195 -3.1115 1.00000 196 -3.0452 1.00000 197 -3.0172 1.00000 198 -3.0139 1.00000 199 -3.0069 1.00000 200 -2.9966 1.00000 201 -2.9809 1.00000 202 -2.9488 1.00000 203 -2.9339 1.00000 204 -2.9133 1.00000 205 -2.8678 1.00000 206 -2.8513 1.00000 207 -2.8300 1.00000 208 -2.8250 1.00000 209 -2.7313 1.00000 210 -2.7204 1.00000 211 -2.7079 1.00000 212 -2.7051 1.00000 213 -2.4652 1.00000 214 -2.4583 1.00000 215 -2.4481 1.00000 216 -2.3856 1.00000 217 -2.3773 1.00000 218 -2.3710 1.00000 219 -2.3659 1.00000 220 -2.3638 1.00000 221 -2.3622 1.00000 222 -2.3414 1.00000 223 -2.3324 1.00000 224 -2.3273 1.00000 225 -2.3216 1.00000 226 -2.2815 1.00000 227 -2.2742 1.00000 228 -2.2618 1.00000 229 -2.2523 1.00000 230 -2.2260 1.00000 231 -2.2223 1.00000 232 -2.2143 1.00000 233 -2.2086 1.00000 234 -2.2062 1.00000 235 -2.2029 1.00000 236 -2.1866 1.00000 237 -2.1735 1.00000 238 -2.1672 1.00000 239 -2.0989 1.00000 240 -2.0942 1.00000 241 -2.0872 1.00000 242 -2.0837 1.00000 243 -2.0732 1.00000 244 -2.0718 1.00000 245 -2.0582 1.00000 246 -2.0277 1.00000 247 -1.9771 1.00000 248 -1.9526 1.00000 249 -1.9462 1.00000 250 -1.9435 1.00000 251 -1.9359 1.00000 252 -1.9227 1.00000 253 -1.9160 1.00000 254 -1.9128 1.00000 255 -1.9011 1.00000 256 -1.8895 1.00000 257 -1.8800 1.00000 258 -1.8537 1.00000 259 -1.8478 1.00000 260 -1.8455 1.00000 261 -1.8199 1.00000 262 -1.6225 1.00000 263 -1.6021 1.00000 264 -1.5474 1.00000 265 -1.5075 1.00000 266 -1.4965 1.00000 267 -1.4888 1.00000 268 -1.4489 1.00000 269 -1.4449 1.00000 270 -1.4395 1.00000 271 -1.4353 1.00000 272 -1.4304 1.00000 273 -1.4167 1.00000 274 -1.3384 1.00000 275 -1.3291 1.00000 276 -1.3211 1.00000 277 -1.2402 1.00000 278 -1.2304 1.00000 279 -1.2275 1.00000 280 -1.2243 1.00000 281 -1.2212 1.00000 282 -1.2192 1.00000 283 -1.2097 1.00000 284 -1.1922 1.00000 285 -1.1686 1.00000 286 -1.1061 1.00000 287 -1.0936 1.00000 288 -1.0775 1.00000 289 -1.0724 1.00000 290 -1.0696 1.00000 291 -1.0652 1.00000 292 -1.0619 1.00000 293 -1.0552 1.00000 294 -1.0513 1.00000 295 -1.0471 1.00000 296 -1.0386 1.00000 297 -1.0298 1.00000 298 -1.0251 1.00000 299 -1.0203 1.00000 300 -1.0140 1.00000 301 -0.9620 1.00000 302 -0.9440 1.00000 303 -0.9130 1.00000 304 -0.8625 1.00000 305 -0.7770 1.00000 306 -0.7694 1.00000 307 -0.7665 1.00000 308 -0.7623 1.00000 309 -0.7541 1.00000 310 -0.7465 1.00000 311 -0.6601 1.00000 312 -0.6546 1.00000 313 -0.6509 1.00000 314 -0.5842 1.00000 315 -0.5786 1.00000 316 -0.5766 1.00000 317 -0.5751 1.00000 318 -0.5680 1.00000 319 -0.5589 1.00000 320 -0.5463 1.00000 321 -0.5410 1.00000 322 -0.5345 1.00000 323 -0.4907 1.00000 324 -0.4766 1.00000 325 -0.4755 1.00000 326 -0.4715 1.00000 327 -0.4700 1.00000 328 -0.4693 1.00000 329 -0.4337 1.00000 330 -0.4283 1.00000 331 -0.4255 1.00000 332 -0.4216 1.00001 333 -0.4165 1.00001 334 -0.4160 1.00001 335 -0.4091 1.00003 336 -0.4070 1.00003 337 -0.4017 1.00006 338 -0.3983 1.00010 339 -0.3922 1.00018 340 -0.3802 1.00062 341 -0.3746 1.00104 342 -0.3551 1.00507 343 -0.3183 1.03186 344 -0.1383 -0.00392 345 -0.1340 -0.00283 346 -0.1288 -0.00185 347 -0.1258 -0.00143 348 -0.1202 -0.00087 349 -0.1155 -0.00055 350 -0.0847 -0.00002 351 -0.0787 -0.00001 352 -0.0752 -0.00001 353 0.2033 -0.00000 354 0.2052 -0.00000 355 0.2127 -0.00000 356 0.2165 -0.00000 357 0.2194 -0.00000 358 0.2221 -0.00000 359 0.4334 -0.00000 360 0.4366 -0.00000 361 0.4431 -0.00000 362 0.4464 -0.00000 363 0.4487 -0.00000 364 0.4516 -0.00000 365 0.5519 -0.00000 366 0.5801 -0.00000 367 0.5973 -0.00000 368 0.9777 -0.00000 369 0.9990 -0.00000 370 1.0730 -0.00000 371 1.4315 0.00000 372 1.4734 0.00000 373 1.4876 0.00000 374 1.4909 0.00000 375 1.5078 0.00000 376 1.5612 0.00000 377 1.7190 0.00000 378 2.5226 0.00000 379 2.5518 0.00000 380 2.5910 0.00000 381 2.6530 0.00000 382 2.6925 0.00000 383 2.7436 0.00000 384 3.0533 0.00000 385 3.0570 0.00000 386 3.0631 0.00000 387 3.5245 0.00000 388 3.5335 0.00000 389 3.5390 0.00000 390 3.6970 0.00000 391 3.7642 0.00000 392 3.7788 0.00000 393 3.7876 0.00000 394 3.8170 0.00000 395 3.8364 0.00000 396 3.9927 0.00000 397 4.0029 0.00000 398 4.0273 0.00000 399 4.3994 0.00000 400 4.4062 0.00000 401 4.4254 0.00000 402 4.6557 0.00000 403 4.6993 0.00000 404 4.7089 0.00000 405 4.8467 0.00000 406 5.1681 0.00000 407 5.2345 0.00000 408 5.3156 0.00000 409 5.3588 0.00000 410 5.4362 0.00000 411 5.4759 0.00000 412 5.6726 0.00000 413 5.7166 0.00000 414 5.7587 0.00000 415 5.7747 0.00000 416 5.8366 0.00000 417 5.8519 0.00000 418 5.8779 0.00000 419 5.9468 0.00000 420 5.9987 0.00000 421 6.0197 0.00000 422 6.1113 0.00000 423 6.1461 0.00000 424 6.2718 0.00000 425 6.3441 0.00000 426 6.3682 0.00000 427 6.3962 0.00000 428 6.4212 0.00000 429 6.4424 0.00000 430 6.4541 0.00000 431 6.4877 0.00000 432 6.5622 0.00000 433 6.5860 0.00000 434 6.6136 0.00000 435 6.6465 0.00000 436 6.6725 0.00000 437 6.7752 0.00000 438 6.8544 0.00000 439 6.9158 0.00000 440 6.9340 0.00000 441 6.9734 0.00000 442 7.0024 0.00000 443 7.4474 0.00000 444 7.5539 0.00000 445 7.5872 0.00000 446 7.6534 0.00000 447 7.8398 0.00000 448 9.1651 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 -6.704 0.000 0.000 -0.012 -0.000 -6.801 0.000 0.000 0.000 -6.585 -0.001 0.000 -0.011 0.000 -6.685 -0.001 0.000 -0.001 -6.578 0.000 0.000 0.000 -0.001 -6.678 -0.012 0.000 0.000 -6.587 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.704 -0.000 -0.010 0.000 -6.801 0.000 0.000 -0.012 -0.000 -6.881 0.000 0.000 0.000 -6.685 -0.001 0.000 -0.010 0.000 -6.769 -0.001 0.000 -0.001 -6.678 0.000 0.000 0.000 -0.001 -6.762 -0.012 0.000 0.000 -6.687 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.801 -0.000 -0.010 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.704 0.000 0.000 -0.012 -0.000 -6.801 0.000 0.000 0.000 -6.585 -0.001 0.000 -0.011 0.000 -6.685 -0.001 0.000 -0.001 -6.578 0.000 0.000 0.000 -0.001 -6.678 -0.012 0.000 0.000 -6.587 0.000 -0.012 0.000 0.000 -0.000 -0.011 0.000 0.000 -6.704 -0.000 -0.010 0.000 -6.801 0.000 0.000 -0.012 -0.000 -6.881 0.000 0.000 0.000 -6.685 -0.001 0.000 -0.010 0.000 -6.769 -0.001 0.000 -0.001 -6.678 0.000 0.000 0.000 -0.001 -6.762 -0.012 0.000 0.000 -6.687 0.000 -0.012 0.000 0.000 -0.000 -0.010 0.000 0.000 -6.801 -0.000 -0.010 0.000 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036 -0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053 0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006 0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005 0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.145 -0.002 0.005 -0.230 -0.002 -2.112 0.001 -0.003 0.049 0.001 0.002 -0.000 0.000 -0.000 -0.051 0.000 -0.002 4.049 -0.013 0.002 -0.221 0.001 -2.232 0.007 -0.000 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015 0.005 -0.013 4.327 0.011 -0.012 -0.003 0.007 -2.750 -0.006 0.008 0.859 -0.142 0.000 -0.325 -0.000 0.000 -0.230 0.002 0.011 4.016 0.001 0.057 -0.000 -0.006 -2.214 -0.000 0.005 -0.001 0.000 -0.000 -0.265 -0.000 -0.002 -0.221 -0.012 0.001 3.146 0.001 0.045 0.008 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.000 0.003 -2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.002 0.072 -0.000 -0.002 0.000 -0.001 -0.000 0.050 0.000 0.001 -2.232 0.007 -0.000 0.045 -0.001 2.248 -0.002 -0.002 0.074 0.006 -0.001 0.250 0.001 0.000 -0.017 -0.003 0.007 -2.750 -0.006 0.008 0.002 -0.002 2.946 0.003 -0.006 -0.747 0.099 -0.000 0.379 -0.000 0.000 0.049 -0.000 -0.006 -2.214 -0.000 0.072 -0.002 0.003 2.241 -0.001 -0.003 0.001 -0.000 -0.000 0.251 0.000 0.001 0.053 0.008 -0.000 -2.115 -0.000 0.074 -0.006 -0.001 2.715 0.004 0.000 0.049 -0.001 -0.001 -0.003 0.002 -0.009 0.859 0.005 -0.004 -0.002 0.006 -0.747 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000 -0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.001 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.000 -0.264 0.000 0.000 -0.050 -0.001 0.250 -0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014 -0.000 -0.001 -0.325 -0.000 0.001 -0.000 0.001 0.379 -0.000 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000 -0.051 -0.001 -0.000 -0.265 0.000 0.050 0.000 -0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000 0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001 -0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000 0.003 -0.000 0.000 0.015 0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72201 E6 (eV) : -19.9457 E8 (eV) : -17.7763 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 388962.63588388392.86258************ -404.51788 -179.17218 -6.43245 Hartree399195.86204398724.49749************ -273.23105 -170.06911 30.90739 E(xc) -2991.20947 -2991.38404 -3010.09393 -0.50674 -0.17410 -0.15323 Local ************************806289.66590 655.33747 345.68909 -31.12689 n-local 307.53028 305.55995 241.22699 0.66153 2.87540 0.04278 augment 3336.26586 3336.60293 3451.02503 0.61785 -0.75756 -0.17131 Kinetic 9863.68448 9855.72228 10169.81455 21.64330 -0.09703 7.04553 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69561 -39.62946 -26.73320 0.02354 0.02066 -0.01823 ------------------------------------------------------------------------------------- Total -66.38154 -66.60522 4.28401 0.02803 -1.68483 0.09359 in kB -34.38942 -34.50530 2.21936 0.01452 -0.87284 0.04848 external pressure = -22.23 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 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.816E+00 -.162E+00 0.287E+04 0.800E+00 0.188E+00 -.287E+04 0.185E-01 -.267E-01 -.103E+01 0.653E-04 0.151E-03 0.143E-01 0.263E+00 -.910E+00 0.287E+04 -.252E+00 0.899E+00 -.287E+04 -.997E-02 0.106E-01 -.101E+01 0.436E-03 -.466E-03 0.140E-01 -.115E+00 -.100E+01 0.287E+04 0.138E+00 0.101E+01 -.287E+04 -.224E-01 -.961E-02 -.103E+01 0.746E-03 0.129E-04 0.149E-01 0.109E+01 -.207E+01 0.287E+04 -.108E+01 0.207E+01 -.287E+04 -.647E-02 -.560E-03 -.103E+01 0.436E-04 0.221E-03 0.143E-01 0.886E+00 0.166E+01 0.287E+04 -.894E+00 -.164E+01 -.287E+04 0.110E-01 -.247E-01 -.104E+01 -.907E-03 0.178E-03 0.138E-01 0.478E+00 0.139E+01 0.287E+04 -.471E+00 -.137E+01 -.286E+04 -.662E-02 -.206E-01 -.108E+01 -.477E-03 0.282E-03 0.142E-01 -.962E+00 0.236E+01 0.287E+04 0.966E+00 -.233E+01 -.287E+04 -.254E-02 -.340E-01 -.105E+01 0.283E-03 -.172E-03 0.146E-01 0.162E+01 0.921E+00 0.287E+04 -.161E+01 -.915E+00 -.287E+04 -.127E-01 -.470E-02 -.106E+01 -.352E-03 -.302E-03 0.137E-01 -.485E-02 -.210E+01 0.287E+04 0.814E-02 0.210E+01 -.286E+04 -.804E-03 -.231E-02 -.102E+01 -.512E-03 0.403E-03 0.141E-01 0.136E+00 -.151E+01 0.287E+04 -.160E+00 0.152E+01 -.287E+04 0.275E-01 -.160E-01 -.102E+01 -.747E-03 0.658E-03 0.137E-01 -.143E+01 -.859E+00 0.287E+04 0.141E+01 0.851E+00 -.287E+04 0.201E-01 0.673E-02 -.100E+01 0.331E-04 -.241E-03 0.138E-01 0.673E+00 -.206E+01 0.288E+04 -.666E+00 0.207E+01 -.288E+04 -.510E-02 -.154E-01 -.102E+01 -.622E-04 0.303E-03 0.146E-01 -.157E+01 0.168E+01 0.287E+04 0.157E+01 -.168E+01 -.287E+04 0.291E-02 -.325E-03 -.107E+01 0.258E-03 -.104E-03 0.142E-01 -.763E+00 0.164E+01 0.288E+04 0.777E+00 -.162E+01 -.287E+04 -.135E-01 -.264E-01 -.104E+01 0.621E-03 -.423E-03 0.147E-01 -.542E+00 0.136E+01 0.287E+04 0.545E+00 -.136E+01 -.287E+04 -.171E-02 0.739E-02 -.992E+00 0.573E-03 -.495E-03 0.138E-01 0.968E+00 0.882E+00 0.288E+04 -.976E+00 -.865E+00 -.288E+04 0.813E-02 -.183E-01 -.102E+01 -.379E-05 -.741E-05 0.137E-01 0.298E+00 -.215E+01 0.106E+04 -.300E+00 0.216E+01 -.106E+04 0.583E-02 -.130E-01 -.374E+00 -.554E-03 0.124E-03 0.463E-01 -.210E+01 0.254E+00 0.107E+04 0.211E+01 -.231E+00 -.107E+04 -.535E-02 -.242E-01 -.420E+00 -.135E-02 0.163E-03 0.468E-01 -.264E+01 -.288E+01 0.107E+04 0.265E+01 0.290E+01 -.107E+04 -.423E-02 -.278E-01 -.377E+00 -.568E-03 -.754E-03 0.473E-01 0.398E+01 0.526E+00 0.107E+04 -.397E+01 -.490E+00 -.107E+04 -.139E-01 -.366E-01 -.338E+00 -.108E-03 0.443E-03 0.466E-01 -.171E+00 0.163E+01 0.106E+04 0.173E+00 -.163E+01 -.106E+04 0.490E-03 0.541E-02 -.392E+00 0.916E-04 -.640E-03 0.466E-01 0.331E+01 0.439E+01 0.107E+04 -.326E+01 -.438E+01 -.106E+04 -.549E-01 -.654E-02 -.414E+00 0.552E-03 0.695E-04 0.471E-01 0.486E+00 -.159E+01 0.106E+04 -.467E+00 0.162E+01 -.106E+04 -.201E-01 -.223E-01 -.354E+00 -.400E-03 -.113E-02 0.474E-01 0.125E+01 0.263E+01 0.106E+04 -.119E+01 -.262E+01 -.106E+04 -.654E-01 -.907E-02 -.446E+00 -.108E-02 -.229E-03 0.472E-01 -.375E+01 0.191E+00 0.108E+04 0.373E+01 -.149E+00 -.108E+04 0.242E-01 -.432E-01 -.397E+00 0.585E-04 0.366E-03 0.479E-01 -.478E+00 -.604E+01 0.107E+04 0.480E+00 0.603E+01 -.107E+04 -.332E-02 0.832E-02 -.360E+00 0.474E-03 -.583E-03 0.484E-01 0.178E+01 0.501E+00 0.108E+04 -.179E+01 -.500E+00 -.108E+04 0.458E-02 -.132E-02 -.324E+00 0.139E-02 0.496E-03 0.479E-01 0.273E+01 -.534E+01 0.107E+04 -.274E+01 0.533E+01 -.107E+04 0.674E-02 0.857E-02 -.358E+00 0.656E-03 0.252E-03 0.474E-01 -.316E+01 0.410E+01 0.106E+04 0.315E+01 -.409E+01 -.106E+04 0.175E-01 -.189E-02 -.411E+00 -.182E-03 0.668E-03 0.471E-01 -.315E+00 0.857E+00 0.106E+04 0.299E+00 -.877E+00 -.106E+04 0.177E-01 0.196E-01 -.426E+00 0.235E-03 0.120E-03 0.468E-01 -.947E+00 0.573E+01 0.107E+04 0.908E+00 -.574E+01 -.107E+04 0.412E-01 0.688E-02 -.413E+00 0.708E-03 0.866E-03 0.472E-01 0.107E+00 -.263E+01 0.105E+04 -.107E+00 0.254E+01 -.105E+04 -.186E-02 0.919E-01 -.508E+00 0.849E-04 -.209E-03 0.477E-01 0.102E+02 0.174E+02 -.743E+03 -.102E+02 -.174E+02 0.742E+03 -.236E-01 0.110E-01 0.312E+00 0.792E-03 0.864E-03 0.470E-01 0.153E+02 -.578E+01 -.737E+03 -.154E+02 0.578E+01 0.737E+03 0.140E-01 -.268E-02 0.367E+00 0.158E-02 0.485E-03 0.474E-01 0.101E+02 0.951E+01 -.768E+03 -.102E+02 -.950E+01 0.768E+03 0.337E-01 -.857E-02 0.376E+00 -.965E-04 -.480E-03 0.475E-01 0.207E+01 -.380E+01 -.766E+03 -.210E+01 0.378E+01 0.766E+03 0.264E-01 0.255E-01 0.417E+00 -.726E-03 0.163E-03 0.469E-01 0.251E+01 0.146E+02 -.780E+03 -.249E+01 -.147E+02 0.780E+03 -.205E-01 0.190E-01 0.373E+00 0.311E-03 0.406E-03 0.468E-01 -.400E+01 -.552E+01 -.782E+03 0.400E+01 0.552E+01 0.782E+03 0.589E-03 0.682E-02 0.405E+00 -.875E-03 -.395E-03 0.468E-01 0.320E+01 0.641E+01 -.783E+03 -.321E+01 -.645E+01 0.782E+03 0.368E-03 0.306E-01 0.383E+00 -.495E-03 -.545E-03 0.474E-01 0.658E+01 -.590E+01 -.776E+03 -.657E+01 0.596E+01 0.776E+03 -.159E-01 -.603E-01 0.394E+00 0.647E-03 0.177E-03 0.469E-01 -.162E+02 -.816E+01 -.745E+03 0.162E+02 0.815E+01 0.744E+03 -.278E-03 0.168E-01 0.395E+00 -.111E-02 0.159E-03 0.460E-01 -.921E+01 0.149E+02 -.741E+03 0.929E+01 -.149E+02 0.741E+03 -.844E-01 0.619E-02 0.406E+00 -.819E-05 0.800E-03 0.461E-01 -.170E+01 -.988E+01 -.720E+03 0.170E+01 0.991E+01 0.720E+03 0.316E-03 -.198E-01 0.260E+00 0.250E-03 0.522E-03 0.463E-01 -.104E+02 0.612E+01 -.771E+03 0.104E+02 -.620E+01 0.771E+03 -.484E-02 0.758E-01 0.415E+00 -.683E-03 -.310E-03 0.464E-01 -.614E+01 -.160E+02 -.756E+03 0.614E+01 0.161E+02 0.755E+03 0.468E-02 -.868E-01 0.475E+00 -.801E-03 -.701E-03 0.469E-01 -.161E+01 -.129E+01 -.788E+03 0.159E+01 0.129E+01 0.788E+03 0.212E-01 0.235E-02 0.373E+00 -.395E-03 -.893E-03 0.472E-01 0.390E+01 -.194E+02 -.776E+03 -.391E+01 0.193E+02 0.776E+03 0.193E-02 0.936E-01 0.222E+00 0.103E-02 -.321E-03 0.469E-01 -.402E+01 0.690E+01 -.785E+03 0.403E+01 -.690E+01 0.784E+03 -.148E-01 -.247E-02 0.376E+00 0.584E-03 0.612E-04 0.466E-01 0.151E+02 0.569E+02 -.242E+04 -.153E+02 -.575E+02 0.241E+04 0.805E-01 0.604E+00 0.167E+01 -.655E-03 0.327E-03 0.145E-01 0.276E+02 0.600E+02 -.261E+04 -.276E+02 -.602E+02 0.260E+04 -.222E-01 0.166E+00 0.990E+00 -.434E-03 -.795E-04 0.149E-01 0.693E+02 0.538E+02 -.251E+04 -.698E+02 -.546E+02 0.251E+04 0.452E+00 0.809E+00 0.215E+01 0.286E-03 0.735E-04 0.156E-01 -.126E+02 0.675E+02 -.258E+04 0.127E+02 -.676E+02 0.258E+04 -.269E-01 0.510E-01 0.939E+00 0.106E-03 -.264E-03 0.144E-01 0.215E+02 -.830E+02 -.246E+04 -.212E+02 0.838E+02 0.246E+04 -.349E+00 -.812E+00 0.225E+01 0.177E-03 0.371E-03 0.144E-01 0.103E+02 -.236E+02 -.263E+04 -.104E+02 0.237E+02 0.262E+04 0.621E-01 -.749E-01 0.897E+00 0.656E-03 -.276E-03 0.144E-01 0.508E+02 -.266E+02 -.257E+04 -.512E+02 0.269E+02 0.257E+04 0.380E+00 -.227E+00 0.118E+01 0.463E-03 0.188E-03 0.158E-01 0.851E+01 0.851E+01 -.264E+04 -.854E+01 -.847E+01 0.264E+04 0.205E-01 -.418E-01 0.986E+00 -.191E-03 -.117E-03 0.151E-01 0.126E+02 0.177E+02 -.264E+04 -.126E+02 -.178E+02 0.264E+04 0.403E-01 0.108E+00 0.982E+00 -.221E-03 -.617E-03 0.151E-01 -.223E+01 0.124E+02 -.262E+04 0.214E+01 -.124E+02 0.262E+04 0.898E-01 0.928E-02 0.992E+00 0.196E-03 -.392E-03 0.152E-01 -.280E+02 0.195E+02 -.263E+04 0.280E+02 -.195E+02 0.263E+04 0.223E-01 0.321E-01 0.970E+00 0.555E-03 -.590E-03 0.144E-01 -.812E+02 0.245E+02 -.252E+04 0.814E+02 -.246E+02 0.252E+04 -.172E+00 0.125E+00 0.688E+00 0.194E-03 -.794E-04 0.142E-01 -.120E+02 -.226E+02 -.263E+04 0.121E+02 0.227E+02 0.263E+04 -.326E-01 -.433E-01 0.948E+00 -.641E-03 0.303E-04 0.149E-01 -.415E+02 -.860E+02 -.247E+04 0.420E+02 0.861E+02 0.247E+04 -.392E+00 -.120E+00 0.975E-02 -.443E-03 0.961E-03 0.146E-01 -.648E+01 -.509E+02 -.262E+04 0.654E+01 0.510E+02 0.262E+04 -.591E-01 -.117E+00 0.929E+00 0.165E-03 -.412E-04 0.142E-01 -.366E+02 -.295E+02 -.261E+04 0.367E+02 0.296E+02 0.261E+04 -.286E-01 -.264E-01 0.919E+00 -.173E-03 0.491E-03 0.149E-01 -.413E+02 0.681E+02 -.266E+03 0.439E+02 -.738E+02 0.265E+03 -.275E+01 0.630E+01 -.446E+00 -.198E-04 0.449E-04 -.126E-02 -.511E+02 -.575E+02 -.262E+03 0.550E+02 0.619E+02 0.257E+03 -.360E+01 -.410E+01 0.464E+01 -.349E-04 0.655E-04 -.107E-02 -.331E+02 0.308E+02 -.320E+03 0.400E+02 -.345E+02 0.323E+03 -.673E+01 0.365E+01 -.314E+01 -.148E-03 0.850E-04 -.133E-02 0.228E+02 -.905E+02 -.334E+03 -.235E+02 0.983E+02 0.338E+03 0.612E+00 -.774E+01 -.310E+01 -.338E-04 -.503E-04 -.131E-02 -.258E+02 -.112E+03 -.169E+04 -.418E+01 0.121E+03 0.171E+04 0.297E+02 -.865E+01 -.132E+02 -.228E-03 0.233E-03 -.778E-02 0.159E+03 -.833E+01 -.182E+04 -.189E+03 -.127E+02 0.179E+04 0.299E+02 0.211E+02 0.255E+02 -.244E-03 0.351E-03 -.794E-02 -.200E+03 0.279E+03 -.161E+04 0.222E+03 -.317E+03 0.160E+04 -.221E+02 0.380E+02 0.128E+02 0.979E-04 -.437E-04 -.747E-02 0.267E+03 0.114E+02 -.163E+04 -.316E+03 -.135E+02 0.164E+04 0.487E+02 0.200E+01 -.578E+01 -.165E-03 0.143E-03 -.756E-02 -.163E+03 -.165E+03 -.171E+04 0.167E+03 0.171E+03 0.172E+04 -.366E+01 -.710E+01 -.729E+01 0.297E-04 0.747E-04 -.740E-02 ----------------------------------------------------------------------------------------------- -.701E+02 -.438E+02 -.125E+02 0.199E-12 0.568E-13 0.296E-11 0.701E+02 0.438E+02 0.106E+02 -.681E-03 0.895E-03 0.192E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00214 6.36550 0.01802 0.002386 -0.000542 -0.010579 9.61885 8.76632 0.01598 0.001644 -0.001481 -0.006185 8.23243 6.36653 0.01675 0.001474 -0.001268 -0.010209 6.84457 8.76664 0.02506 0.000937 -0.001561 -0.007747 12.38753 3.96439 0.01935 0.002366 -0.000323 -0.010144 11.00380 1.56228 0.03029 0.000635 -0.000487 -0.005448 9.61791 3.96413 0.02004 0.001332 -0.000575 -0.010826 2.68875 1.56540 0.01982 0.001841 0.000743 -0.007051 15.16060 8.76611 0.03078 0.001961 -0.001137 -0.005816 13.77255 6.36716 0.01593 0.002722 -0.000546 -0.005336 12.38769 8.76575 0.02322 0.002090 -0.001265 -0.005356 5.45940 6.36632 0.01455 0.001456 0.000517 -0.009266 8.23118 1.56254 0.02557 0.001586 -0.001204 -0.007880 6.84681 3.96363 0.01799 0.001722 -0.000403 -0.014113 5.46002 1.56288 0.02360 0.001148 -0.000467 -0.009960 4.07341 3.96406 0.01340 0.000440 -0.000938 -0.012820 12.38809 7.16078 2.31593 0.002290 -0.000680 -0.006901 11.00364 4.75740 2.31410 0.003528 -0.000862 -0.016205 9.61854 7.16396 2.31125 0.001761 -0.001736 -0.008257 13.77444 4.76007 2.30618 -0.000242 -0.000092 -0.009382 11.00353 9.56115 2.32201 0.002112 0.000469 -0.008199 4.07638 2.36144 2.31579 -0.000657 0.001329 -0.010994 8.23381 9.56595 2.31233 -0.001696 0.000666 -0.013903 12.39234 2.35806 2.32056 -0.005802 0.003077 -0.008019 8.23103 4.76024 2.30906 -0.002043 -0.000566 -0.014166 6.84343 7.16080 2.31230 -0.000723 0.000269 -0.006320 5.45800 4.75931 2.30393 -0.003156 0.000383 -0.018496 15.16051 7.15891 2.31615 0.000198 0.000178 -0.004300 9.61863 2.35618 2.32027 -0.000512 0.001478 -0.009266 13.77379 9.56039 2.32547 0.001698 -0.000872 -0.006118 6.84549 2.35879 2.31830 0.002339 -0.000005 -0.014068 16.54702 9.55475 2.33355 -0.001323 -0.000174 -0.007193 5.45915 3.15111 4.56605 -0.006815 -0.005881 -0.023869 4.06855 5.55292 4.55326 -0.001547 0.000137 -0.003187 2.68272 3.15214 4.57052 -0.007305 -0.001787 -0.014917 12.38383 5.55095 4.56561 -0.000627 0.001777 -0.008670 6.84635 0.75602 4.58393 -0.000471 -0.000356 -0.009131 11.00235 7.95677 4.57741 -0.001213 -0.001089 -0.010052 4.07250 0.75798 4.57877 -0.002448 -0.002830 -0.011028 13.77350 7.96146 4.57571 -0.000669 0.000007 -0.005536 9.62106 5.55302 4.56057 -0.006108 0.003782 -0.009695 8.23883 3.15115 4.56640 0.000809 -0.000938 -0.026010 6.84354 5.55549 4.55314 -0.000401 0.008626 -0.016600 11.00453 3.14704 4.57570 0.002118 -0.000276 -0.013176 8.23090 7.97136 4.55796 0.000531 -0.000590 -0.003150 1.29938 0.75441 4.58335 -0.000611 -0.001463 -0.010446 5.45889 7.94947 4.58993 -0.000243 -0.000189 -0.006015 9.61802 0.75230 4.58826 0.000587 -0.001049 -0.008137 6.84381 3.93561 6.82780 -0.030910 -0.004169 -0.087845 5.45596 1.54308 6.88094 -0.002686 -0.005199 -0.011377 4.05276 3.93585 6.83541 -0.007658 -0.007619 -0.019430 8.23078 1.54807 6.88517 0.000345 -0.003097 -0.023784 5.45247 6.34644 6.85068 0.001712 0.004137 -0.010352 15.15296 8.75378 6.88931 -0.001484 -0.001544 -0.007348 13.75214 6.35799 6.84043 0.000478 -0.003270 -0.003268 12.38350 8.75529 6.88303 -0.000672 -0.001704 -0.007922 2.67952 1.54421 6.88042 -0.001168 -0.000734 -0.012237 12.37832 3.94925 6.87339 0.002079 -0.000250 -0.009692 10.99830 1.54883 6.88715 -0.002226 0.000841 -0.012113 9.62305 3.94721 6.86552 0.036175 -0.006203 -0.104956 9.61575 8.75656 6.87578 -0.007723 -0.008765 -0.012194 8.24478 6.37077 6.81834 0.002618 0.031708 -0.047627 6.84593 8.75554 6.88097 0.003588 -0.009961 -0.009844 11.00036 6.35315 6.87327 -0.008555 -0.002453 -0.008050 8.19163 3.96087 9.49909 -0.085820 0.566400 -0.812849 8.27257 5.44544 8.77960 0.246030 0.293437 -0.191917 5.54113 4.89028 9.60754 0.112923 -0.010654 0.159426 4.69014 6.19309 9.59841 -0.084158 0.116378 0.183225 7.76633 4.88655 9.43249 -0.263746 -0.176621 -0.605381 4.73732 5.29631 9.22578 -0.035862 0.067109 -0.069129 8.50434 3.25873 10.90807 -0.149005 -0.002724 1.219872 6.38838 4.40397 11.56883 -0.021968 -0.021273 0.286615 7.83631 4.48006 11.44623 0.298594 -0.803577 0.698317 ----------------------------------------------------------------------------------- total drift: -0.000388 -0.000057 0.003330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4910140968 eV energy without entropy= -454.4894438438 energy(sigma->0) = -454.49049068 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.836 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.366 0.273 7.196 7.835 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.199 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.216 7.218 7.806 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.214 7.203 7.792 53 0.363 0.216 7.207 7.785 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.211 7.805 61 0.376 0.216 7.201 7.793 62 0.385 0.227 7.219 7.831 63 0.374 0.214 7.205 7.792 64 0.375 0.216 7.203 7.794 65 1.111 0.709 0.376 2.196 66 1.148 0.673 0.339 2.160 67 1.162 0.641 0.352 2.154 68 1.180 0.632 0.354 2.166 69 0.150 0.639 0.000 0.789 70 0.147 0.639 0.000 0.787 71 0.154 0.626 0.000 0.780 72 0.154 0.625 0.000 0.780 73 0.525 0.683 0.105 1.313 -------------------------------------------------- tot 29.42 21.49 462.39 513.30 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 -0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 -0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5639.287 User time (sec): 4514.443 System time (sec): 1124.844 Elapsed time (sec): 5644.788 Maximum memory used (kb): 217052. Average memory used (kb): N/A Minor page faults: 236011 Major page faults: 0 Voluntary context switches: 3465