vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.17 03:50:05 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 0.663 0.664 0.001- 11 2.77 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 23 2.78 21 2.78 19 2.78 3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78 19 2.78 4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.78 5 0.913 0.414 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.78 32 2.78 24 2.78 7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.163 0.164 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.78 30 2.78 17 2.78 12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 14 2.77 4 2.77 28 2.78 26 2.78 27 2.78 13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 21 2.78 31 2.78 22 2.78 16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 14 2.77 10 2.77 22 2.78 20 2.78 27 2.78 17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 1 2.78 10 2.78 11 2.78 18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.496 0.747 0.079- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 34 2.77 35 2.78 16 2.78 10 2.78 5 2.78 21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.78 2 2.78 11 2.78 22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 33 2.77 35 2.77 23 2.77 21 2.77 16 2.78 15 2.78 8 2.78 23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77 22 2.77 2 2.78 8 2.78 4 2.78 24 0.996 0.247 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 35 2.78 5 2.78 8 2.78 6 2.78 25 0.496 0.497 0.079- 41 2.76 42 2.76 43 2.77 26 2.77 19 2.77 31 2.77 27 2.77 29 2.77 18 2.77 14 2.78 3 2.78 7 2.78 26 0.246 0.747 0.079- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 43 2.77 12 2.78 3 2.78 4 2.78 27 0.246 0.497 0.079- 43 2.77 20 2.77 28 2.77 22 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 12 2.78 14 2.78 28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77 12 2.78 10 2.78 34 2.78 9 2.78 29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77 24 2.77 13 2.78 6 2.78 7 2.78 30 0.746 0.997 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.496 0.247 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77 33 2.77 15 2.78 14 2.78 13 2.78 32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77 24 2.77 9 2.78 4 2.78 6 2.78 33 0.329 0.330 0.157- 35 2.76 34 2.76 22 2.77 43 2.77 31 2.77 39 2.77 27 2.77 37 2.78 42 2.78 49 2.79 50 2.80 51 2.81 34 0.080 0.580 0.157- 35 2.76 33 2.76 43 2.77 47 2.77 27 2.77 20 2.77 40 2.78 36 2.78 28 2.78 55 2.79 53 2.80 51 2.82 35 0.080 0.330 0.157- 33 2.76 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 24 2.78 44 2.78 46 2.78 58 2.80 51 2.80 57 2.80 36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.580 0.830 0.157- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.330 0.080 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.80 57 2.80 61 2.81 40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 36 2.78 34 2.78 55 2.80 54 2.80 56 2.81 41 0.580 0.580 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 36 2.77 43 2.77 44 2.77 38 2.77 45 2.77 64 2.80 62 2.80 60 2.81 42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 41 2.77 37 2.77 44 2.77 43 2.78 33 2.78 49 2.79 60 2.82 52 2.82 43 0.329 0.580 0.157- 27 2.77 34 2.77 25 2.77 45 2.77 47 2.77 41 2.77 33 2.77 26 2.77 42 2.78 53 2.80 49 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.82 46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.079 0.830 0.157- 28 2.76 26 2.76 40 2.77 32 2.77 43 2.77 34 2.77 45 2.77 48 2.77 46 2.77 53 2.80 54 2.80 63 2.80 48 0.830 0.080 0.157- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 42 2.77 37 2.77 40 2.77 47 2.77 54 2.80 59 2.80 52 2.81 49 0.416 0.411 0.236- 60 2.76 52 2.76 62 2.78 42 2.79 50 2.79 33 2.79 43 2.80 51 2.80 53 2.81 50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.79 49 2.79 37 2.79 39 2.80 33 2.80 51 0.163 0.412 0.237- 57 2.78 58 2.78 50 2.79 55 2.79 35 2.80 49 2.80 53 2.80 33 2.81 34 2.82 52 0.664 0.162 0.237- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.81 37 2.81 42 2.82 53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 47 2.80 55 2.80 34 2.80 43 2.80 51 2.80 49 2.81 54 0.912 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 48 2.80 40 2.80 47 2.80 55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 34 2.79 51 2.79 53 2.80 40 2.80 56 0.663 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 64 2.77 52 2.77 38 2.80 40 2.81 37 2.81 57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.78 50 2.78 58 2.79 46 2.80 39 2.80 35 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80 36 2.81 59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81 42 2.82 61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.663 0.237- 66 2.54 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80 43 2.81 45 2.82 63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.542 0.348 0.322- 69 1.53 66 1.96 66 0.427 0.551 0.314- 69 0.95 65 1.96 67 2.41 62 2.54 67 0.256 0.479 0.325- 70 1.02 68 1.53 66 2.41 68 0.109 0.605 0.323- 70 1.04 67 1.53 53 2.75 69 0.420 0.491 0.336- 66 0.95 65 1.53 70 0.160 0.501 0.314- 67 1.02 68 1.04 71 0.601 0.408 0.384- 72 0.285 0.556 0.397- 73 0.454 0.443 0.394- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.662547630 0.663913500 0.001100830 0.412551980 0.913890800 0.001087630 0.412568100 0.663900040 0.001108780 0.162558440 0.913926180 0.001076050 0.912556150 0.413873420 0.001100960 0.912552760 0.163895710 0.001084090 0.662566150 0.413895600 0.001083750 0.162539770 0.163889730 0.001093730 0.912542940 0.913929990 0.001100450 0.912537370 0.663916880 0.001099310 0.662550830 0.913895760 0.001093550 0.162551070 0.663904630 0.001103580 0.662585190 0.163876840 0.001089810 0.412578980 0.413892300 0.001104880 0.412573630 0.163888300 0.001103790 0.162558830 0.413893910 0.001093500 0.745914550 0.747173360 0.079313330 0.745913690 0.497217760 0.079302300 0.495910560 0.747209460 0.079338200 0.996012680 0.497211600 0.079369280 0.495882080 0.997192640 0.079311870 0.245867140 0.247311230 0.079353380 0.245936130 0.997213140 0.079291990 0.995988200 0.247315140 0.079362950 0.495843220 0.497243190 0.079324120 0.245895710 0.747186110 0.079330470 0.245831620 0.497205010 0.079382460 0.995982420 0.747065110 0.079340800 0.745909610 0.247203540 0.079305890 0.745905550 0.997208220 0.079316190 0.495766280 0.247272380 0.079341700 0.995940000 0.997136580 0.079319840 0.329119130 0.330194100 0.157335680 0.079921820 0.579702490 0.157446700 0.080069110 0.330324230 0.157434390 0.829505640 0.579764540 0.156862000 0.579787030 0.080086290 0.156819890 0.579659460 0.829833190 0.156891470 0.329599460 0.079713430 0.156854550 0.829599390 0.830041910 0.156768290 0.579658280 0.579606080 0.156954770 0.579851680 0.329802540 0.156740030 0.329442680 0.580102030 0.157186410 0.829767390 0.329679310 0.156828970 0.329465300 0.829921500 0.156884670 0.079275860 0.080045100 0.156747320 0.079457720 0.829841460 0.156958520 0.829555190 0.080095240 0.156948380 0.415817610 0.411434020 0.235805290 0.414552490 0.160619950 0.235938820 0.163040120 0.411549210 0.237128150 0.663747740 0.162111240 0.236533930 0.162840710 0.664472650 0.236154390 0.912491710 0.913274670 0.236073600 0.911094880 0.663655020 0.235785980 0.663183410 0.912403110 0.236155930 0.163505970 0.160976770 0.235991940 0.912096240 0.412409560 0.236074550 0.913396210 0.162363480 0.236250750 0.663987480 0.412291200 0.236500510 0.413621850 0.911960160 0.236193580 0.414298380 0.662756880 0.236541610 0.163563610 0.912817980 0.236104200 0.663103260 0.662498110 0.236281270 0.541506720 0.348292410 0.322340800 0.427427820 0.550545630 0.314048510 0.256018590 0.479402750 0.324521400 0.108534650 0.605086100 0.323133660 0.419593370 0.490777110 0.335568560 0.160089320 0.501121760 0.313636310 0.600560120 0.407803810 0.383815520 0.285323250 0.556318250 0.396998270 0.453614260 0.442876080 0.393712340 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66254763 0.66391350 0.00110083 0.41255198 0.91389080 0.00108763 0.41256810 0.66390004 0.00110878 0.16255844 0.91392618 0.00107605 0.91255615 0.41387342 0.00110096 0.91255276 0.16389571 0.00108409 0.66256615 0.41389560 0.00108375 0.16253977 0.16388973 0.00109373 0.91254294 0.91392999 0.00110045 0.91253737 0.66391688 0.00109931 0.66255083 0.91389576 0.00109355 0.16255107 0.66390463 0.00110358 0.66258519 0.16387684 0.00108981 0.41257898 0.41389230 0.00110488 0.41257363 0.16388830 0.00110379 0.16255883 0.41389391 0.00109350 0.74591455 0.74717336 0.07931333 0.74591369 0.49721776 0.07930230 0.49591056 0.74720946 0.07933820 0.99601268 0.49721160 0.07936928 0.49588208 0.99719264 0.07931187 0.24586714 0.24731123 0.07935338 0.24593613 0.99721314 0.07929199 0.99598820 0.24731514 0.07936295 0.49584322 0.49724319 0.07932412 0.24589571 0.74718611 0.07933047 0.24583162 0.49720501 0.07938246 0.99598242 0.74706511 0.07934080 0.74590961 0.24720354 0.07930589 0.74590555 0.99720822 0.07931619 0.49576628 0.24727238 0.07934170 0.99594000 0.99713658 0.07931984 0.32911913 0.33019410 0.15733568 0.07992182 0.57970249 0.15744670 0.08006911 0.33032423 0.15743439 0.82950564 0.57976454 0.15686200 0.57978703 0.08008629 0.15681989 0.57965946 0.82983319 0.15689147 0.32959946 0.07971343 0.15685455 0.82959939 0.83004191 0.15676829 0.57965828 0.57960608 0.15695477 0.57985168 0.32980254 0.15674003 0.32944268 0.58010203 0.15718641 0.82976739 0.32967931 0.15682897 0.32946530 0.82992150 0.15688467 0.07927586 0.08004510 0.15674732 0.07945772 0.82984146 0.15695852 0.82955519 0.08009524 0.15694838 0.41581761 0.41143402 0.23580529 0.41455249 0.16061995 0.23593882 0.16304012 0.41154921 0.23712815 0.66374774 0.16211124 0.23653393 0.16284071 0.66447265 0.23615439 0.91249171 0.91327467 0.23607360 0.91109488 0.66365502 0.23578598 0.66318341 0.91240311 0.23615593 0.16350597 0.16097677 0.23599194 0.91209624 0.41240956 0.23607455 0.91339621 0.16236348 0.23625075 0.66398748 0.41229120 0.23650051 0.41362185 0.91196016 0.23619358 0.41429838 0.66275688 0.23654161 0.16356361 0.91281798 0.23610420 0.66310326 0.66249811 0.23628127 0.54150672 0.34829241 0.32234080 0.42742782 0.55054563 0.31404851 0.25601859 0.47940275 0.32452140 0.10853465 0.60508610 0.32313366 0.41959337 0.49077711 0.33556856 0.16008932 0.50112176 0.31363631 0.60056012 0.40780381 0.38381552 0.28532325 0.55631825 0.39699827 0.45361426 0.44287608 0.39371234 position of ions in cartesian coordinates (Angst): 11.02596972 6.37458974 0.03198177 9.64002964 8.77475593 0.03159827 8.25439724 6.37446051 0.03221273 6.86857257 8.77509563 0.03126185 12.41170447 3.97382077 0.03198554 11.02592810 1.57365065 0.03149543 9.64021348 3.97403374 0.03148555 2.71057648 1.57359323 0.03177549 15.18359630 8.77513221 0.03197073 13.79759952 6.37462220 0.03193761 12.41176921 8.77480355 0.03177026 5.48250906 6.37450458 0.03206166 8.25445823 1.57346947 0.03166161 6.86861261 3.97400205 0.03209943 5.48266877 1.57357950 0.03206776 4.09667332 3.97401751 0.03176881 12.41179719 7.17401233 2.30424350 11.02617143 4.77405450 2.30392305 9.64022825 7.17435895 2.30496603 13.79895960 4.77399536 2.30586898 11.02568160 9.57458159 2.30420108 4.09686150 2.37456782 2.30540705 8.25466967 9.57477842 2.30362352 12.41339981 2.37460536 2.30568508 8.25380629 4.77429867 2.30455697 6.86820935 7.17413475 2.30474145 5.48174122 4.77393208 2.30625189 15.18367439 7.17297297 2.30504157 9.64018502 2.37353383 2.30402735 13.79775300 9.57473118 2.30432659 6.86725273 2.37419480 2.30506771 16.56946263 9.57404333 2.30443263 5.47932492 3.17037072 4.57098091 4.09963658 5.56603465 4.57420631 2.71885381 3.17162017 4.57384867 12.41054086 5.56663043 4.55721936 6.87199470 0.76895144 4.55599597 11.02676433 7.96767371 4.55807554 4.09612338 0.76537141 4.55700292 13.79898019 7.96967775 4.55449686 9.63962993 5.56510897 4.55991456 8.25700086 3.16661115 4.55367584 6.86826405 5.56987085 4.56664426 11.02710804 3.16542795 4.55625976 8.25337643 7.96852162 4.55787798 1.32264944 0.76855595 4.55388763 5.48112387 7.96775312 4.56002350 9.64119874 0.76903738 4.55972891 6.89089162 3.95039879 6.85071231 5.48649026 1.54219832 6.85459168 4.08901160 3.95150479 6.88914458 8.25755979 1.55651700 6.87188106 5.48886906 6.37995844 6.86085450 15.17939559 8.76884013 6.85850736 13.78015518 6.37210794 6.85015131 12.41050813 8.76047182 6.86089924 2.70514080 1.54562434 6.85613494 12.39849066 3.95976547 6.85853496 11.02678551 1.55893889 6.86365399 9.64707771 3.95862903 6.87091012 9.64118878 8.75621882 6.86199307 8.26724363 6.36348441 6.87210418 6.87357354 8.76445521 6.85939636 11.02428379 6.36099982 6.86454067 7.93437181 3.34414231 9.36477755 7.79077102 5.28608399 9.12386653 5.49599720 4.60300303 9.42812924 4.55757690 5.80975631 9.38781204 7.37258750 4.71221436 9.74907587 4.55283728 4.81153890 9.11189112 8.91898934 3.91554319 11.15076641 6.24727220 5.34151002 11.53375708 7.48423674 4.25229087 11.43829289 -------------------------------------------------------------------------------------------------------- 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 4657 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8984 total energy-change (2. order) : 0.4224777E+04 (-0.2537716E+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 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.507358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530468 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403904.70914615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56647570 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00449419 eigenvalues EBANDS = 2483.85565611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.77665272 eV energy without entropy = 4224.78114691 energy(sigma->0) = 4224.77815079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4323835E+04 (-0.3920276E+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 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.507358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530468 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403904.70914615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56647570 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00615718 eigenvalues EBANDS = -1839.99034120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.05869321 eV energy without entropy = -99.06485039 energy(sigma->0) = -99.06074561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3244053E+03 (-0.3023486E+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 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.507358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530468 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403904.70914615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56647570 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01855136 eigenvalues EBANDS = -2164.40804748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.46400532 eV energy without entropy = -423.48255668 energy(sigma->0) = -423.47018910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8831503E+01 (-0.8714784E+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 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.507358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530468 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403904.70914615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56647570 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01944057 eigenvalues EBANDS = -2173.24043973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.29550836 eV energy without entropy = -432.31494893 energy(sigma->0) = -432.30198855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.3023344E+00 (-0.3015635E+00) number of electron 674.0000013 magnetization 69.9193802 augmentation part 187.9770933 magnetization 53.0056207 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem Tr[quadrupol] -14414.507358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98548E+01 rms(broyden)= 0.98544E+01 rms(prec ) = 0.99431E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530468 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403904.70914615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56647570 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01930860 eigenvalues EBANDS = -2173.54264218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.59784278 eV energy without entropy = -432.61715138 energy(sigma->0) = -432.60427898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9668 total energy-change (2. order) : 0.2167429E+02 (-0.1027685E+02) number of electron 674.0000014 magnetization 68.2563911 augmentation part 200.9315465 magnetization 53.7172282 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.644525 electrons x Angstroem Tr[quadrupol] -14398.171061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079119 eV added-field ion interaction 23.845238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87344E+01 rms(broyden)= 0.87330E+01 rms(prec ) = 0.10108E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6625 0.6625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.41839002 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -402959.06351079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66572788 PAW double counting = 51904.79590657 -50197.38811484 entropy T*S EENTRO = -0.01356267 eigenvalues EBANDS = -3034.89932221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92355317 eV energy without entropy = -410.90999050 energy(sigma->0) = -410.91903228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.4806168E+03 (-0.4434533E+02) number of electron 674.0000013 magnetization 67.0010469 augmentation part 181.2665963 magnetization 50.4932210 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -7.617726 electrons x Angstroem Tr[quadrupol] -14408.763906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.697652 eV added-field ion interaction -315.010284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16363E+02 rms(broyden)= 0.16362E+02 rms(prec ) = 0.22411E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4261 0.7696 0.0827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1036.94433540 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403776.04953224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.97014804 PAW double counting = 54121.72998814 -52430.99042587 entropy T*S EENTRO = -0.02198207 eigenvalues EBANDS = -2334.68383362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -891.54036937 eV energy without entropy = -891.51838729 energy(sigma->0) = -891.53304201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) : 0.4065764E+03 (-0.8496327E+01) number of electron 674.0000013 magnetization 63.3547268 augmentation part 193.3830837 magnetization 51.2323707 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.086086 electrons x Angstroem Tr[quadrupol] -14419.698557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034508 eV added-field ion interaction -35.190735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93283E+01 rms(broyden)= 0.93281E+01 rms(prec ) = 0.10552E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5274 1.1762 0.2620 0.1441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.42702783 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403805.82298979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.77692002 PAW double counting = 55670.48261937 -53999.50714439 entropy T*S EENTRO = -0.00082760 eigenvalues EBANDS = -2158.88049794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.96395963 eV energy without entropy = -484.96313203 energy(sigma->0) = -484.96368376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) :-0.5886332E+02 (-0.7752087E+01) number of electron 674.0000014 magnetization 59.6836040 augmentation part 196.3594809 magnetization 45.3818254 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.587268 electrons x Angstroem Tr[quadrupol] -14401.725333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.376466 eV added-field ion interaction -126.935668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10341E+02 rms(broyden)= 0.10341E+02 rms(prec ) = 0.14488E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 1.9270 0.5555 0.2771 0.1043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1226.34013683 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403214.80441191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88809541 PAW double counting = 59447.53488534 -57814.23898332 entropy T*S EENTRO = 0.00410758 eigenvalues EBANDS = -2687.11204335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -543.82728057 eV energy without entropy = -543.83138814 energy(sigma->0) = -543.82864976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) : 0.1491479E+03 (-0.4754483E+01) number of electron 674.0000014 magnetization 58.1269610 augmentation part 197.6689570 magnetization 43.5082359 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -4.235329 electrons x Angstroem Tr[quadrupol] -14446.187119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.524774 eV added-field ion interaction -175.140498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51775E+01 rms(broyden)= 0.51773E+01 rms(prec ) = 0.72270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 1.8177 0.6009 0.6009 0.2478 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1177.98699887 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -404167.08738430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.37918450 PAW double counting = 62451.66099112 -60832.02833696 entropy T*S EENTRO = -0.00459955 eigenvalues EBANDS = -1531.14718600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.67939946 eV energy without entropy = -394.67479990 energy(sigma->0) = -394.67786627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) : 0.2554420E+02 (-0.2169465E+01) number of electron 674.0000014 magnetization 57.0535507 augmentation part 199.4236093 magnetization 38.7130455 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -3.479713 electrons x Angstroem Tr[quadrupol] -14449.412153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.354230 eV added-field ion interaction -102.365591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31711E+01 rms(broyden)= 0.31707E+01 rms(prec ) = 0.36141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 1.7789 0.7362 0.7362 0.1062 0.2365 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1250.93245081 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -404108.67458511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.30989786 PAW double counting = 62257.95785584 -60633.55587773 entropy T*S EENTRO = -0.00368765 eigenvalues EBANDS = -1641.66218714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.13520026 eV energy without entropy = -369.13151260 energy(sigma->0) = -369.13397104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) : 0.4347365E+01 (-0.1153230E+01) number of electron 674.0000014 magnetization 56.0541824 augmentation part 201.2196639 magnetization 39.6918993 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.432413 electrons x Angstroem Tr[quadrupol] -14438.409746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.060025 eV added-field ion interaction -59.233556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26131E+01 rms(broyden)= 0.26125E+01 rms(prec ) = 0.31103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6242 1.9684 0.6552 0.6552 0.1062 0.3819 0.2739 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.35868925 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403824.74262310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.91741038 PAW double counting = 62052.71305456 -60430.66471977 entropy T*S EENTRO = 0.01568710 eigenvalues EBANDS = -1957.94626609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.78783480 eV energy without entropy = -364.80352190 energy(sigma->0) = -364.79306384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10350 total energy-change (2. order) : 0.6850168E+00 (-0.4621232E+00) number of electron 674.0000014 magnetization 55.1381554 augmentation part 201.1724938 magnetization 39.0038258 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.944359 electrons x Angstroem Tr[quadrupol] -14433.957642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026090 eV added-field ion interaction -39.051384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17494E+01 rms(broyden)= 0.17493E+01 rms(prec ) = 0.19562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6153 1.9844 0.6471 0.6471 0.4925 0.4925 0.1062 0.2494 0.3036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.57479714 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403741.31744412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15904557 PAW double counting = 62342.16995988 -60723.79510731 entropy T*S EENTRO = -0.01918414 eigenvalues EBANDS = -2054.43581794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.10281805 eV energy without entropy = -364.08363391 energy(sigma->0) = -364.09642334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) :-0.1361417E+01 (-0.1814050E+00) number of electron 674.0000014 magnetization 54.5129628 augmentation part 200.9665066 magnetization 38.4602800 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.705618 electrons x Angstroem Tr[quadrupol] -14430.627650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014566 eV added-field ion interaction -29.178896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15371E+01 rms(broyden)= 0.15371E+01 rms(prec ) = 0.16783E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6003 1.9649 0.6849 0.6849 0.5561 0.5561 0.1062 0.3191 0.2654 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.45880899 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403690.34149643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43184307 PAW double counting = 62240.37433407 -60621.54459477 entropy T*S EENTRO = -0.01096798 eigenvalues EBANDS = -2115.39309457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.46423475 eV energy without entropy = -365.45326677 energy(sigma->0) = -365.46057876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.1537143E+01 (-0.8452584E-01) number of electron 674.0000014 magnetization 51.0560485 augmentation part 200.8596197 magnetization 34.8100237 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.564552 electrons x Angstroem Tr[quadrupol] -14428.755726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009324 eV added-field ion interaction -23.345525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14001E+01 rms(broyden)= 0.14001E+01 rms(prec ) = 0.15605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 1.9386 1.0615 1.0615 0.6426 0.6426 0.5218 0.1062 0.3210 0.2545 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.29742190 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403659.04633157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.17872037 PAW double counting = 62095.43650340 -60475.75780264 entropy T*S EENTRO = -0.00507463 eigenvalues EBANDS = -2153.66574721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.00137753 eV energy without entropy = -366.99630290 energy(sigma->0) = -366.99968599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12490 total energy-change (2. order) :-0.1035548E+02 (-0.3880852E+00) number of electron 674.0000014 magnetization 47.7380426 augmentation part 200.4958517 magnetization 32.0403837 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.246394 electrons x Angstroem Tr[quadrupol] -14418.211236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001776 eV added-field ion interaction 16.805260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10305E+01 rms(broyden)= 0.10304E+01 rms(prec ) = 0.10850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 1.9258 1.2395 1.2395 0.6758 0.6758 0.7478 0.1062 0.3765 0.2944 0.2564 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.45575519 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403468.80122524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.69985069 PAW double counting = 61773.61867734 -60154.20248370 entropy T*S EENTRO = -0.00294972 eigenvalues EBANDS = -2385.68541429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.35685688 eV energy without entropy = -377.35390716 energy(sigma->0) = -377.35587364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12092 total energy-change (2. order) :-0.6513747E+01 (-0.2965674E+00) number of electron 674.0000014 magnetization 47.3845346 augmentation part 200.8495008 magnetization 32.8714364 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.876572 electrons x Angstroem Tr[quadrupol] -14409.925370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022479 eV added-field ion interaction 65.017090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16102E+01 rms(broyden)= 0.16091E+01 rms(prec ) = 0.17610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 1.8588 1.2642 1.2642 0.8098 0.6852 0.6852 0.1062 0.3629 0.3061 0.2544 0.2020 0.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.64688176 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403299.15349497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.98932403 PAW double counting = 61620.73780706 -60002.37483710 entropy T*S EENTRO = -0.01284449 eigenvalues EBANDS = -2605.26437335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.87060419 eV energy without entropy = -383.85775970 energy(sigma->0) = -383.86632269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10044 total energy-change (2. order) : 0.1677306E+01 (-0.2566760E-01) number of electron 674.0000014 magnetization 45.6704942 augmentation part 200.3887848 magnetization 31.2030334 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.780805 electrons x Angstroem Tr[quadrupol] -14410.650941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017835 eV added-field ion interaction 60.243470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10364E+01 rms(broyden)= 0.10356E+01 rms(prec ) = 0.11735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6565 1.8054 1.3152 1.3152 0.7557 0.7557 0.8451 0.3976 0.1062 0.3217 0.2826 0.2530 0.2077 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.87790578 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403316.61507597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.13459938 PAW double counting = 61586.18970295 -59967.34646739 entropy T*S EENTRO = -0.01512099 eigenvalues EBANDS = -2582.97977522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.19329859 eV energy without entropy = -382.17817760 energy(sigma->0) = -382.18825826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.4093679E+01 (-0.6124876E-01) number of electron 674.0000014 magnetization 44.6919082 augmentation part 200.8679739 magnetization 30.7962943 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.041468 electrons x Angstroem Tr[quadrupol] -14407.344458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031731 eV added-field ion interaction 74.140445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15698E+01 rms(broyden)= 0.15690E+01 rms(prec ) = 0.17473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6643 1.7259 1.4264 1.4264 0.8104 0.8104 0.8684 0.4632 0.4632 0.1062 0.3347 0.2595 0.2595 0.2016 0.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.76098475 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403252.67614571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.88922015 PAW double counting = 61498.05186192 -59878.77949883 entropy T*S EENTRO = -0.01818707 eigenvalues EBANDS = -2663.07614609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.28697801 eV energy without entropy = -386.26879095 energy(sigma->0) = -386.28091566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.1037706E+00 (-0.3153243E-01) number of electron 674.0000014 magnetization 41.7692770 augmentation part 200.7476277 magnetization 28.3289067 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.997289 electrons x Angstroem Tr[quadrupol] -14407.508100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029096 eV added-field ion interaction 68.019854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14199E+01 rms(broyden)= 0.14199E+01 rms(prec ) = 0.15722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 1.9734 1.9734 1.0077 1.0077 0.8699 0.8699 0.5893 0.5893 0.1062 0.3531 0.2926 0.2562 0.2387 0.2026 0.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.64302804 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403267.24286094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.74725277 PAW double counting = 61447.72706306 -59827.71171170 entropy T*S EENTRO = -0.01483105 eigenvalues EBANDS = -2643.09962166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.39074861 eV energy without entropy = -386.37591756 energy(sigma->0) = -386.38580493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.3673020E+01 (-0.1090235E+00) number of electron 674.0000014 magnetization 40.2871435 augmentation part 200.3603736 magnetization 28.1500017 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.059245 electrons x Angstroem Tr[quadrupol] -14406.767530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032824 eV added-field ion interaction 72.245586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97289E+00 rms(broyden)= 0.97206E+00 rms(prec ) = 0.11053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 1.9768 1.9768 1.0955 1.0955 0.8836 0.8836 0.6311 0.6311 0.3739 0.1062 0.3052 0.2563 0.2510 0.2039 0.1598 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.86503276 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403263.32975410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.02865628 PAW double counting = 61327.84958563 -59706.82906885 entropy T*S EENTRO = -0.00409851 eigenvalues EBANDS = -2653.20505427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.06376820 eV energy without entropy = -390.05966969 energy(sigma->0) = -390.06240203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11059 total energy-change (2. order) :-0.1809121E+01 (-0.2597459E-01) number of electron 674.0000014 magnetization 37.4222466 augmentation part 200.3126629 magnetization 25.6798014 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.023412 electrons x Angstroem Tr[quadrupol] -14407.619519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030641 eV added-field ion interaction 69.801612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71236E+00 rms(broyden)= 0.71219E+00 rms(prec ) = 0.78419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7468 2.2724 2.2724 1.3005 1.3005 0.7407 0.7407 0.7916 0.7916 0.4802 0.4802 0.1062 0.3182 0.2767 0.2549 0.2161 0.1995 0.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.42324193 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403282.48554408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.18931435 PAW double counting = 61288.72076821 -59667.10308301 entropy T*S EENTRO = -0.00346259 eigenvalues EBANDS = -2632.17505660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.87288892 eV energy without entropy = -391.86942633 energy(sigma->0) = -391.87173472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12214 total energy-change (2. order) :-0.2892920E+01 (-0.5807942E-01) number of electron 674.0000014 magnetization 34.9856263 augmentation part 200.2776006 magnetization 24.0317980 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.050733 electrons x Angstroem Tr[quadrupol] -14407.572461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032299 eV added-field ion interaction 62.260068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64058E+00 rms(broyden)= 0.64053E+00 rms(prec ) = 0.67959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 3.2943 1.9874 1.4329 1.4329 0.8172 0.8172 0.7233 0.7233 0.5805 0.5805 0.1062 0.3358 0.3162 0.2656 0.2548 0.2129 0.1978 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.88004044 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403293.84259557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.91343205 PAW double counting = 61243.58345307 -59621.55296362 entropy T*S EENTRO = -0.00318836 eigenvalues EBANDS = -2614.30491982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.76580895 eV energy without entropy = -394.76262059 energy(sigma->0) = -394.76474616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11983 total energy-change (2. order) :-0.2383564E+01 (-0.4413436E-01) number of electron 674.0000014 magnetization 31.8848202 augmentation part 200.2376530 magnetization 21.6543608 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.048691 electrons x Angstroem Tr[quadrupol] -14407.404418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032173 eV added-field ion interaction 59.010194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63491E+00 rms(broyden)= 0.63490E+00 rms(prec ) = 0.68064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8164 3.8640 1.9591 1.5466 1.5466 0.9178 0.9178 0.7431 0.7431 0.5727 0.5727 0.3748 0.1062 0.3264 0.2689 0.2548 0.2377 0.2092 0.1970 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.63029157 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403292.35964313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.09556817 PAW double counting = 61223.07501316 -59601.02425088 entropy T*S EENTRO = -0.00903293 eigenvalues EBANDS = -2613.11825221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.14937337 eV energy without entropy = -397.14034045 energy(sigma->0) = -397.14636240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12404 total energy-change (2. order) :-0.2942542E+01 (-0.5998865E-01) number of electron 674.0000014 magnetization 27.6171187 augmentation part 200.2041952 magnetization 18.3850171 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.975311 electrons x Angstroem Tr[quadrupol] -14407.519760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027828 eV added-field ion interaction 49.061181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57434E+00 rms(broyden)= 0.57433E+00 rms(prec ) = 0.61304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 4.5668 1.9699 1.6187 1.6187 1.0252 1.0252 0.7308 0.7308 0.5732 0.5732 0.4134 0.4134 0.1062 0.3010 0.2745 0.2541 0.1536 0.2125 0.2008 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.68562391 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403294.17554044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.67625079 PAW double counting = 61224.34075527 -59602.42403587 entropy T*S EENTRO = -0.01870448 eigenvalues EBANDS = -2601.73719698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.09191494 eV energy without entropy = -400.07321046 energy(sigma->0) = -400.08568011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12941 total energy-change (2. order) :-0.3622743E+01 (-0.8710980E-01) number of electron 674.0000014 magnetization 24.3522599 augmentation part 200.1433940 magnetization 16.7272727 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.796292 electrons x Angstroem Tr[quadrupol] -14408.157157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018550 eV added-field ion interaction 32.928482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54718E+00 rms(broyden)= 0.54713E+00 rms(prec ) = 0.56716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8558 5.0171 2.0247 1.6552 1.6552 1.0557 1.0557 0.7339 0.7339 0.5934 0.5934 0.4577 0.4577 0.1062 0.2906 0.2906 0.2497 0.2497 0.1536 0.2168 0.1987 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.56220276 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403305.03837215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54724009 PAW double counting = 61219.00779274 -59597.06837644 entropy T*S EENTRO = -0.02933553 eigenvalues EBANDS = -2575.25674245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.71465811 eV energy without entropy = -403.68532259 energy(sigma->0) = -403.70487961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11999 total energy-change (2. order) :-0.2089838E+01 (-0.4829763E-01) number of electron 674.0000014 magnetization 24.4072789 augmentation part 200.0541837 magnetization 18.1719926 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.709412 electrons x Angstroem Tr[quadrupol] -14409.973573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014723 eV added-field ion interaction 54.735119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57852E+00 rms(broyden)= 0.57849E+00 rms(prec ) = 0.59215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8272 5.0226 2.0118 1.6510 1.6510 1.0642 1.0642 0.7389 0.7389 0.6049 0.6049 0.4587 0.4587 0.1062 0.2948 0.2948 0.2559 0.2559 0.1536 0.2141 0.1984 0.1855 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.37266653 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403311.05694586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85699078 PAW double counting = 61168.03480374 -59545.63009843 entropy T*S EENTRO = -0.03227251 eigenvalues EBANDS = -2591.91057328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.80449617 eV energy without entropy = -405.77222366 energy(sigma->0) = -405.79373866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10488 total energy-change (2. order) :-0.3487607E-01 (-0.1402775E-02) number of electron 674.0000014 magnetization 23.3457738 augmentation part 200.0481156 magnetization 17.0690242 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.694627 electrons x Angstroem Tr[quadrupol] -14409.196118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014116 eV added-field ion interaction 39.086893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58417E+00 rms(broyden)= 0.58416E+00 rms(prec ) = 0.59884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8023 4.9779 2.0151 1.6354 1.6354 1.0644 1.0644 0.7394 0.7394 0.6114 0.6114 0.3698 0.4612 0.4612 0.1062 0.2931 0.2931 0.2546 0.2546 0.2150 0.1536 0.1986 0.1834 0.1151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.72504861 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403310.89172638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81092840 PAW double counting = 61169.58627168 -59547.20878235 entropy T*S EENTRO = -0.03178976 eigenvalues EBANDS = -2576.39025530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.83937224 eV energy without entropy = -405.80758248 energy(sigma->0) = -405.82877565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11175 total energy-change (2. order) :-0.4371422E+00 (-0.4176015E-02) number of electron 674.0000014 magnetization 24.5082584 augmentation part 200.0213040 magnetization 18.7236102 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.664522 electrons x Angstroem Tr[quadrupol] -14410.421696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012919 eV added-field ion interaction 55.236979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61514E+00 rms(broyden)= 0.61513E+00 rms(prec ) = 0.63200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 4.9064 2.0737 1.5736 1.6013 1.6013 1.0909 1.0909 0.7535 0.7535 0.6270 0.6270 0.4721 0.4721 0.1062 0.3414 0.3414 0.2931 0.2931 0.2538 0.2538 0.1536 0.2135 0.1984 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.87633126 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403316.13476875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44287914 PAW double counting = 61171.24361253 -59548.87774390 entropy T*S EENTRO = -0.03049983 eigenvalues EBANDS = -2587.35725771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.27651439 eV energy without entropy = -406.24601457 energy(sigma->0) = -406.26634778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) : 0.4101159E+00 (-0.2943195E-02) number of electron 674.0000014 magnetization 26.6021460 augmentation part 200.0557121 magnetization 20.1331767 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.693236 electrons x Angstroem Tr[quadrupol] -14409.531572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014059 eV added-field ion interaction 41.076992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57356E+00 rms(broyden)= 0.57356E+00 rms(prec ) = 0.58789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 4.8349 2.4581 2.0867 1.6116 1.6116 1.1189 1.1189 0.7660 0.7660 0.6303 0.6303 0.4673 0.4673 0.4070 0.4070 0.1062 0.2948 0.2948 0.2556 0.2556 0.1536 0.2171 0.2171 0.1986 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.71520399 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403315.04052616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86223100 PAW double counting = 61166.51120216 -59543.98156601 entropy T*S EENTRO = -0.03166938 eigenvalues EBANDS = -2574.46220699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.86639851 eV energy without entropy = -405.83472913 energy(sigma->0) = -405.85584205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12451 total energy-change (2. order) : 0.4110196E+00 (-0.7519998E-02) number of electron 674.0000014 magnetization 29.0874023 augmentation part 200.0798742 magnetization 21.4256841 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.750297 electrons x Angstroem Tr[quadrupol] -14408.999873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016469 eV added-field ion interaction 35.503676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53027E+00 rms(broyden)= 0.53027E+00 rms(prec ) = 0.55558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 4.7865 3.9364 2.0720 1.6874 1.6874 1.1803 1.1803 0.7960 0.7960 0.6330 0.6330 0.5539 0.5539 0.5373 0.4238 0.1062 0.2854 0.2854 0.2860 0.2690 0.2571 0.1536 0.2108 0.1878 0.1983 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.13947762 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403313.72033322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31830739 PAW double counting = 61182.01955506 -59559.45983336 entropy T*S EENTRO = -0.02483425 eigenvalues EBANDS = -2570.28865099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.45537889 eV energy without entropy = -405.43054464 energy(sigma->0) = -405.44710080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12722 total energy-change (2. order) : 0.1533675E+00 (-0.6900645E-02) number of electron 674.0000014 magnetization 32.5194672 augmentation part 200.0786542 magnetization 23.6495217 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.789375 electrons x Angstroem Tr[quadrupol] -14408.524314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018229 eV added-field ion interaction 32.642471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54524E+00 rms(broyden)= 0.54522E+00 rms(prec ) = 0.57849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 5.5563 4.6573 2.0791 1.7223 1.7223 1.2344 1.2344 0.8285 0.8285 0.6787 0.6787 0.5586 0.5586 0.5592 0.4182 0.1062 0.2932 0.2932 0.2956 0.2746 0.2510 0.2403 0.1536 0.2150 0.1986 0.1867 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.27651305 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403310.59645449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62335407 PAW double counting = 61222.67098343 -59600.32283632 entropy T*S EENTRO = -0.01260032 eigenvalues EBANDS = -2570.50190366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.30201137 eV energy without entropy = -405.28941105 energy(sigma->0) = -405.29781126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12986 total energy-change (2. order) : 0.3125453E+00 (-0.8449732E-02) number of electron 674.0000014 magnetization 25.4855227 augmentation part 200.1041539 magnetization 15.6279002 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.830740 electrons x Angstroem Tr[quadrupol] -14408.058139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020190 eV added-field ion interaction 31.874384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61264E+00 rms(broyden)= 0.61263E+00 rms(prec ) = 0.65445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 5.9079 1.7107 1.7107 2.0566 1.8162 1.8162 1.1926 1.1926 0.8319 0.8319 0.6840 0.6840 0.6330 0.5296 0.5296 0.4028 0.1062 0.3082 0.3082 0.3028 0.2690 0.2505 0.2457 0.1536 0.2139 0.1983 0.1876 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.50646570 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403305.17803925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20706071 PAW double counting = 61276.44627676 -59654.30855276 entropy T*S EENTRO = -0.00702843 eigenvalues EBANDS = -2575.21658170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.98946612 eV energy without entropy = -404.98243769 energy(sigma->0) = -404.98712331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14848 total energy-change (2. order) :-0.1609231E+01 (-0.4263655E-01) number of electron 674.0000014 magnetization 22.0398092 augmentation part 200.0060998 magnetization 14.3936323 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.670016 electrons x Angstroem Tr[quadrupol] -14410.453244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013133 eV added-field ion interaction 49.696397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58660E+00 rms(broyden)= 0.58653E+00 rms(prec ) = 0.59788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 6.8106 2.1226 2.1226 2.0821 1.8914 1.8914 1.1973 1.1973 0.8492 0.8492 0.6980 0.6980 0.6181 0.5361 0.5361 0.4049 0.1062 0.3185 0.3185 0.3067 0.2892 0.2651 0.2552 0.1536 0.2192 0.2153 0.1983 0.1888 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.33553443 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403319.56522663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39535439 PAW double counting = 61220.11583963 -59597.88441508 entropy T*S EENTRO = -0.02443020 eigenvalues EBANDS = -2578.53228604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.59869665 eV energy without entropy = -406.57426644 energy(sigma->0) = -406.59055325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14130 total energy-change (2. order) :-0.1056175E+01 (-0.2425107E-01) number of electron 674.0000014 magnetization 16.8149667 augmentation part 199.9442691 magnetization 10.8016137 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.545539 electrons x Angstroem Tr[quadrupol] -14411.576681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008707 eV added-field ion interaction 48.602141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64009E+00 rms(broyden)= 0.64005E+00 rms(prec ) = 0.67008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0090 8.2413 2.4635 2.4635 2.1398 1.9262 1.9262 1.2226 1.2226 0.8748 0.8748 0.7142 0.7142 0.5890 0.5890 0.4998 0.4214 0.3735 0.3735 0.1062 0.2985 0.2985 0.1536 0.2664 0.2525 0.2409 0.2409 0.2142 0.1983 0.1880 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.24570572 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403330.32655700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44609912 PAW double counting = 61203.23723089 -59580.90322810 entropy T*S EENTRO = -0.02961255 eigenvalues EBANDS = -2566.88544278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65487183 eV energy without entropy = -407.62525928 energy(sigma->0) = -407.64500098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14682 total energy-change (2. order) :-0.5939234E+00 (-0.3243793E-01) number of electron 674.0000014 magnetization 10.0718287 augmentation part 199.8629728 magnetization 6.3487088 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.260103 electrons x Angstroem Tr[quadrupol] -14412.585368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001979 eV added-field ion interaction 11.531914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69126E+00 rms(broyden)= 0.69122E+00 rms(prec ) = 0.76310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0496 9.8779 2.5834 2.5834 2.1916 1.8911 1.8911 1.2421 1.2421 0.8923 0.8923 0.7212 0.7212 0.5963 0.5963 0.4982 0.4184 0.4184 0.4135 0.1062 0.3009 0.2726 0.2726 0.2777 0.2547 0.2547 0.1536 0.2136 0.1982 0.1907 0.1907 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.18220596 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403357.81169040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08321562 PAW double counting = 61164.53353705 -59541.71994739 entropy T*S EENTRO = -0.01042400 eigenvalues EBANDS = -2503.06662494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.24879524 eV energy without entropy = -408.23837124 energy(sigma->0) = -408.24532057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14953 total energy-change (2. order) :-0.1423804E+00 (-0.3210460E-01) number of electron 674.0000014 magnetization 7.5405647 augmentation part 199.8159352 magnetization 5.7171605 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.078124 electrons x Angstroem Tr[quadrupol] -14415.464847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 4.862225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49153E+00 rms(broyden)= 0.49150E+00 rms(prec ) = 0.51722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 10.8182 2.6171 2.6171 2.1882 1.8630 1.8630 1.2479 1.2479 0.9038 0.9038 0.7207 0.7207 0.5709 0.5709 0.5351 0.4694 0.4694 0.4034 0.1062 0.2901 0.2901 0.3031 0.2849 0.2583 0.2583 0.1536 0.2110 0.2052 0.2007 0.1970 0.1856 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.51431772 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403393.78559931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06282415 PAW double counting = 61107.86878119 -59484.49413295 entropy T*S EENTRO = 0.01177206 eigenvalues EBANDS = -2461.13007135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.39117562 eV energy without entropy = -408.40294768 energy(sigma->0) = -408.39509964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.7785260E+00 (-0.6042556E-02) number of electron 674.0000014 magnetization 7.4717870 augmentation part 199.8381631 magnetization 6.0637684 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.044429 electrons x Angstroem Tr[quadrupol] -14416.504258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 3.162815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40736E+00 rms(broyden)= 0.40735E+00 rms(prec ) = 0.41459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 11.1820 2.6513 2.6513 2.0539 1.9526 1.9526 1.2389 1.2389 0.8902 0.8902 0.7020 0.7020 0.6446 0.6446 0.5700 0.5700 0.5108 0.4187 0.3938 0.3938 0.1062 0.3014 0.3014 0.2628 0.2564 0.2564 0.2410 0.1536 0.2141 0.1983 0.1880 0.1819 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81502782 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403402.52166739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29315584 PAW double counting = 61102.16045152 -59478.80466439 entropy T*S EENTRO = 0.01436385 eigenvalues EBANDS = -2450.68730174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.16970162 eV energy without entropy = -409.18406546 energy(sigma->0) = -409.17448957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.3714141E+00 (-0.1549407E-02) number of electron 674.0000014 magnetization 5.4209492 augmentation part 199.8805976 magnetization 4.0384288 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.074618 electrons x Angstroem Tr[quadrupol] -14416.354099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 5.757225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37212E+00 rms(broyden)= 0.37211E+00 rms(prec ) = 0.38145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 14.4508 2.6864 2.6864 2.2582 2.2582 1.7700 1.2942 1.2942 1.0641 1.0641 0.8211 0.8211 0.6803 0.6803 0.6192 0.6192 0.4958 0.4958 0.4081 0.4081 0.1062 0.3111 0.3111 0.3009 0.2687 0.2543 0.2543 0.1536 0.2278 0.2145 0.1983 0.1882 0.1819 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.40933286 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403392.30176591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85497439 PAW double counting = 61136.75783988 -59513.85846083 entropy T*S EENTRO = 0.01354905 eigenvalues EBANDS = -2462.97751800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54111569 eV energy without entropy = -409.55466474 energy(sigma->0) = -409.54563204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13619 total energy-change (2. order) :-0.5930720E+00 (-0.1150273E-01) number of electron 674.0000014 magnetization 4.6249733 augmentation part 199.9527829 magnetization 3.6353087 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.071706 electrons x Angstroem Tr[quadrupol] -14416.484641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 5.746438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28463E+00 rms(broyden)= 0.28461E+00 rms(prec ) = 0.31963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2228 16.6513 2.7449 2.7449 2.2181 2.2181 1.6790 1.3847 1.3847 1.0912 1.0912 0.8429 0.8429 0.7030 0.7030 0.5609 0.5609 0.5207 0.5207 0.4720 0.1062 0.3841 0.3292 0.3292 0.3190 0.2933 0.1536 0.2654 0.2517 0.2474 0.2309 0.2144 0.1983 0.1882 0.1819 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.39855818 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403371.84725089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14804216 PAW double counting = 61185.71494472 -59563.60601910 entropy T*S EENTRO = 0.00994056 eigenvalues EBANDS = -2482.51333621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13418771 eV energy without entropy = -410.14412827 energy(sigma->0) = -410.13750123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12196 total energy-change (2. order) :-0.1694852E+00 (-0.3911980E-02) number of electron 674.0000014 magnetization 4.1752227 augmentation part 199.9903326 magnetization 3.3112867 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.065999 electrons x Angstroem Tr[quadrupol] -14416.675896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction 5.092228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23348E+00 rms(broyden)= 0.23347E+00 rms(prec ) = 0.25737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 18.4353 2.7677 2.7677 2.1244 2.1244 1.6780 1.4973 1.4973 1.0940 1.0940 0.8928 0.8928 0.7286 0.7286 0.5775 0.5775 0.5855 0.5199 0.5199 0.3924 0.3924 0.1062 0.3203 0.3203 0.3016 0.2665 0.2542 0.2542 0.2315 0.1536 0.2142 0.1983 0.1817 0.1876 0.1876 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.74437100 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403364.01756626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89899227 PAW double counting = 61197.51287824 -59575.60788768 entropy T*S EENTRO = 0.00680140 eigenvalues EBANDS = -2489.40219476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30367291 eV energy without entropy = -410.31047431 energy(sigma->0) = -410.30594004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11493 total energy-change (2. order) :-0.3169393E+00 (-0.2321850E-02) number of electron 674.0000014 magnetization 2.9517944 augmentation part 200.0191956 magnetization 2.1906398 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.079771 electrons x Angstroem Tr[quadrupol] -14416.921557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction 6.154773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19731E+00 rms(broyden)= 0.19730E+00 rms(prec ) = 0.21321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 20.3968 2.5376 2.5376 2.3076 2.3076 1.7221 1.5368 1.5368 1.0977 1.0977 0.9705 0.9705 0.7594 0.7594 0.5924 0.5924 0.6075 0.5199 0.5199 0.4186 0.4186 0.1062 0.3484 0.3076 0.3076 0.2915 0.2681 0.2506 0.2506 0.1536 0.2281 0.2145 0.1983 0.1882 0.1819 0.1695 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80685727 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403358.60191892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50879595 PAW double counting = 61198.29318478 -59576.42756709 entropy T*S EENTRO = 0.00622293 eigenvalues EBANDS = -2495.76712004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62061225 eV energy without entropy = -410.62683517 energy(sigma->0) = -410.62268655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.1689684E+00 (-0.2198155E-02) number of electron 674.0000014 magnetization 2.1108353 augmentation part 200.0483415 magnetization 1.5917163 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.092203 electrons x Angstroem Tr[quadrupol] -14417.167268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 6.563808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17415E+00 rms(broyden)= 0.17413E+00 rms(prec ) = 0.20780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 21.7330 2.5303 2.5303 2.4437 2.4437 1.5425 1.4825 1.4825 1.1420 1.1420 1.0770 1.0770 0.7707 0.7707 0.5923 0.5923 0.5720 0.5720 0.5245 0.5245 0.4020 0.4020 0.1062 0.3189 0.3189 0.3196 0.2865 0.2669 0.2518 0.2518 0.1536 0.2291 0.2145 0.1983 0.1882 0.1819 0.1699 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.21583015 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403348.16286447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21024063 PAW double counting = 61193.81833047 -59572.04215881 entropy T*S EENTRO = 0.00365607 eigenvalues EBANDS = -2506.39354754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78958063 eV energy without entropy = -410.79323669 energy(sigma->0) = -410.79079932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) : 0.3711199E-01 (-0.1155962E-02) number of electron 674.0000014 magnetization 2.0946688 augmentation part 200.0682429 magnetization 1.7389067 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.108787 electrons x Angstroem Tr[quadrupol] -14417.019488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction 7.419778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15622E+00 rms(broyden)= 0.15621E+00 rms(prec ) = 0.18591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 21.8149 2.5219 2.5219 2.4638 2.4638 1.4976 1.4976 1.4585 1.2267 1.2267 1.0970 1.0970 0.7756 0.7756 0.5968 0.5968 0.6127 0.6127 0.4998 0.4998 0.4701 0.3974 0.3974 0.1062 0.3130 0.3130 0.2929 0.2882 0.2668 0.1536 0.2512 0.2483 0.2293 0.2145 0.1983 0.1882 0.1819 0.1694 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.07170280 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403336.38794806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13376202 PAW double counting = 61192.20900290 -59570.57007421 entropy T*S EENTRO = 0.00155730 eigenvalues EBANDS = -2518.77140426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75246864 eV energy without entropy = -410.75402594 energy(sigma->0) = -410.75298774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10553 total energy-change (2. order) :-0.1065383E+00 (-0.5990825E-03) number of electron 674.0000014 magnetization 2.0105618 augmentation part 200.0772317 magnetization 1.6604388 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.139731 electrons x Angstroem Tr[quadrupol] -14416.473205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000571 eV added-field ion interaction 9.113408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14241E+00 rms(broyden)= 0.14241E+00 rms(prec ) = 0.17034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 21.9878 2.6556 2.6556 2.4335 2.4335 1.7046 1.4300 1.4300 1.3877 1.3877 1.0241 1.0241 0.8078 0.8078 0.6871 0.6871 0.5984 0.5984 0.5765 0.5046 0.5046 0.4259 0.4259 0.1062 0.3495 0.3134 0.3134 0.3030 0.2664 0.2664 0.2509 0.2509 0.1536 0.2289 0.2145 0.1983 0.1882 0.1819 0.1694 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76510741 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403322.49384205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94717248 PAW double counting = 61191.59747662 -59570.06496362 entropy T*S EENTRO = 0.00139200 eigenvalues EBANDS = -2534.17228265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85900694 eV energy without entropy = -410.86039895 energy(sigma->0) = -410.85947094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11220 total energy-change (2. order) :-0.1310946E+00 (-0.8319804E-03) number of electron 674.0000014 magnetization 1.5821168 augmentation part 200.0919881 magnetization 1.2575202 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.189328 electrons x Angstroem Tr[quadrupol] -14415.610186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001049 eV added-field ion interaction 11.218438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12409E+00 rms(broyden)= 0.12409E+00 rms(prec ) = 0.15036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 22.4474 2.8714 2.8714 2.4134 2.4134 1.9992 1.4938 1.4938 1.3318 1.3318 1.0482 1.0482 0.8097 0.8097 0.7421 0.7421 0.5974 0.5974 0.5919 0.5199 0.5199 0.4859 0.4016 0.4016 0.1062 0.3167 0.3167 0.3167 0.2867 0.1536 0.2694 0.2552 0.2552 0.2437 0.2291 0.2145 0.1983 0.1882 0.1819 0.1694 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.86966020 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403301.22831909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70583897 PAW double counting = 61190.82496412 -59569.44553881 entropy T*S EENTRO = 0.00083600 eigenvalues EBANDS = -2557.27847584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99010158 eV energy without entropy = -410.99093758 energy(sigma->0) = -410.99038024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11590 total energy-change (2. order) :-0.1260446E+00 (-0.8912366E-03) number of electron 674.0000014 magnetization 0.8492374 augmentation part 200.1119884 magnetization 0.6204260 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.251067 electrons x Angstroem Tr[quadrupol] -14414.664622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001844 eV added-field ion interaction 14.127620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10914E+00 rms(broyden)= 0.10914E+00 rms(prec ) = 0.13970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 23.0646 3.0558 3.0558 2.4338 2.4338 2.1718 1.4860 1.4860 1.3928 1.3928 1.0829 1.0829 0.7939 0.7939 0.8000 0.8000 0.5929 0.5929 0.5616 0.5616 0.5540 0.5540 0.4274 0.4274 0.3871 0.1062 0.3129 0.3129 0.3049 0.2833 0.2672 0.1536 0.2498 0.2498 0.2457 0.2288 0.2145 0.1983 0.1882 0.1819 0.1694 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.77804725 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403276.36592021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45399598 PAW double counting = 61188.44709065 -59567.22047989 entropy T*S EENTRO = -0.00004496 eigenvalues EBANDS = -2584.76976786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11614617 eV energy without entropy = -411.11610121 energy(sigma->0) = -411.11613118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.1152695E+00 (-0.8189344E-03) number of electron 674.0000014 magnetization 0.4615940 augmentation part 200.1310064 magnetization 0.3873903 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.307421 electrons x Angstroem Tr[quadrupol] -14413.651376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002765 eV added-field ion interaction 17.298665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92326E-01 rms(broyden)= 0.92324E-01 rms(prec ) = 0.12338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 23.1715 3.1989 3.1989 2.4440 2.4440 2.1981 1.4631 1.4631 1.4775 1.4775 1.0910 1.0910 0.7988 0.7988 0.8122 0.8122 0.6449 0.6270 0.6270 0.5735 0.5735 0.4554 0.4554 0.4384 0.4384 0.1062 0.3439 0.3186 0.3186 0.3028 0.1536 0.2772 0.2678 0.2520 0.2520 0.2395 0.2291 0.2145 0.1983 0.1882 0.1819 0.1694 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.94817079 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403250.72196151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21413638 PAW double counting = 61184.66354220 -59563.55256723 entropy T*S EENTRO = -0.00093868 eigenvalues EBANDS = -2613.34273046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23141565 eV energy without entropy = -411.23047697 energy(sigma->0) = -411.23110275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.8991974E-01 (-0.5546739E-03) number of electron 674.0000014 magnetization 0.4222876 augmentation part 200.1385072 magnetization 0.4336973 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.350111 electrons x Angstroem Tr[quadrupol] -14412.609742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003586 eV added-field ion interaction 17.611696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75880E-01 rms(broyden)= 0.75877E-01 rms(prec ) = 0.10285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 23.0001 3.4951 3.4951 2.4494 2.4494 1.7336 1.7336 1.7368 1.4672 1.4672 1.0794 1.0794 0.9701 0.9085 0.9085 0.7829 0.7829 0.6494 0.6494 0.5915 0.5915 0.4965 0.4965 0.4815 0.3979 0.3979 0.1062 0.3254 0.3137 0.3137 0.3033 0.1536 0.2764 0.2673 0.2510 0.2510 0.2409 0.2289 0.2145 0.1983 0.1882 0.1819 0.1694 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.26038077 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403230.64825974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04083901 PAW double counting = 61185.43256163 -59564.38890663 entropy T*S EENTRO = -0.00078954 eigenvalues EBANDS = -2633.57809377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32133539 eV energy without entropy = -411.32054585 energy(sigma->0) = -411.32107221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12084 total energy-change (2. order) :-0.1075627E+00 (-0.9030665E-03) number of electron 674.0000014 magnetization 0.3897186 augmentation part 200.1385369 magnetization 0.4053173 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.402181 electrons x Angstroem Tr[quadrupol] -14411.221029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004732 eV added-field ion interaction 19.030996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45010E-01 rms(broyden)= 0.45000E-01 rms(prec ) = 0.56116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 23.2170 2.9998 2.3424 2.3424 2.4742 1.6781 1.6781 1.2859 1.2859 1.2239 1.0418 1.0418 0.7807 0.6787 0.6787 0.6158 0.6158 0.5627 0.5627 0.5124 0.4215 0.3700 0.3700 0.2687 0.2687 0.1498 0.1498 0.3100 0.2999 0.2999 0.2736 0.2678 0.2382 0.2442 0.2030 0.2030 0.1681 0.1681 0.1865 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.67853516 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403206.00643355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.85146907 PAW double counting = 61193.74854600 -59572.75863904 entropy T*S EENTRO = -0.00089866 eigenvalues EBANDS = -2659.50240998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42889812 eV energy without entropy = -411.42799946 energy(sigma->0) = -411.42859857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11370 total energy-change (2. order) :-0.4496552E-01 (-0.3737234E-03) number of electron 674.0000014 magnetization 0.6664143 augmentation part 200.1156971 magnetization 0.6663718 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.360996 electrons x Angstroem Tr[quadrupol] -14411.335749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003812 eV added-field ion interaction 18.159246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33043E-01 rms(broyden)= 0.33017E-01 rms(prec ) = 0.34839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 22.9258 3.1128 3.1128 2.3234 2.3234 1.6307 1.6307 1.4860 1.3059 1.3059 1.0421 1.0421 0.7118 0.7118 0.6941 0.6941 0.6076 0.6076 0.5061 0.5061 0.4538 0.3826 0.3751 0.1491 0.1491 0.3381 0.2639 0.2639 0.3036 0.3036 0.1682 0.1682 0.1809 0.1869 0.2034 0.2034 0.2827 0.2680 0.2680 0.2379 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.80770486 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403213.01135213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86157141 PAW double counting = 61195.67950774 -59574.53977394 entropy T*S EENTRO = -0.00015345 eigenvalues EBANDS = -2651.83230099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47386364 eV energy without entropy = -411.47371019 energy(sigma->0) = -411.47381249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11281 total energy-change (2. order) :-0.1552192E-01 (-0.3070677E-03) number of electron 674.0000014 magnetization 0.6728897 augmentation part 200.1030554 magnetization 0.6003352 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.380419 electrons x Angstroem Tr[quadrupol] -14410.814358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004234 eV added-field ion interaction 19.136249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30525E-01 rms(broyden)= 0.30512E-01 rms(prec ) = 0.31911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 22.9260 4.3658 3.0188 2.3477 2.3477 1.7111 1.6510 1.6510 1.2899 1.2899 1.0935 1.0935 0.8019 0.8019 0.6628 0.6628 0.6738 0.6738 0.5398 0.5191 0.5191 0.4192 0.3702 0.3702 0.1454 0.1454 0.2771 0.2771 0.3151 0.3011 0.3011 0.1681 0.1681 0.1809 0.1872 0.2023 0.2023 0.2775 0.2679 0.2386 0.2499 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.78428609 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403206.17489716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.83532760 PAW double counting = 61197.53037779 -59576.36655586 entropy T*S EENTRO = -0.00019492 eigenvalues EBANDS = -2659.65866197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48938556 eV energy without entropy = -411.48919064 energy(sigma->0) = -411.48932059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11600 total energy-change (2. order) :-0.3355389E-01 (-0.3111413E-03) number of electron 674.0000014 magnetization 0.3593005 augmentation part 200.0941781 magnetization 0.2726953 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.393284 electrons x Angstroem Tr[quadrupol] -14410.340693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004525 eV added-field ion interaction 19.783418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32779E-01 rms(broyden)= 0.32775E-01 rms(prec ) = 0.34179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 23.1573 5.6144 2.7331 2.3653 2.3653 1.9718 1.5621 1.5621 1.2790 1.2790 1.1470 1.1470 0.8874 0.8874 0.7218 0.7218 0.6347 0.6347 0.5355 0.5355 0.5210 0.4746 0.4219 0.1440 0.1440 0.3715 0.3639 0.2689 0.2689 0.3160 0.3014 0.3014 0.1682 0.1682 0.1808 0.1872 0.2025 0.2025 0.2775 0.2679 0.2380 0.2517 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.43116379 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403199.08329819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78335721 PAW double counting = 61199.08919785 -59577.91471096 entropy T*S EENTRO = -0.00017199 eigenvalues EBANDS = -2667.38941004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52293945 eV energy without entropy = -411.52276746 energy(sigma->0) = -411.52288212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11706 total energy-change (2. order) :-0.6636897E-01 (-0.3188095E-03) number of electron 674.0000014 magnetization 0.0346157 augmentation part 200.0943263 magnetization -0.0000901 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.396944 electrons x Angstroem Tr[quadrupol] -14409.918698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004610 eV added-field ion interaction 19.967527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29914E-01 rms(broyden)= 0.29910E-01 rms(prec ) = 0.32812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 23.4625 7.7879 2.3545 2.3545 2.6620 2.0189 1.6000 1.6000 1.3055 1.3055 1.1158 1.0336 1.0336 0.9443 0.9443 0.7268 0.7268 0.6325 0.6325 0.5796 0.5132 0.5132 0.4131 0.3924 0.1446 0.1446 0.3669 0.2709 0.2709 0.3325 0.3077 0.3077 0.3007 0.1682 0.1682 0.1811 0.1870 0.2023 0.2023 0.2733 0.2679 0.2379 0.2462 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.61518799 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403191.52182753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69169875 PAW double counting = 61198.78295355 -59577.61129956 entropy T*S EENTRO = 0.00000805 eigenvalues EBANDS = -2675.10696252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58930842 eV energy without entropy = -411.58931646 energy(sigma->0) = -411.58931110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.9202232E-01 (-0.3124888E-03) number of electron 674.0000014 magnetization 0.0370791 augmentation part 200.0951320 magnetization 0.0552895 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.387839 electrons x Angstroem Tr[quadrupol] -14410.249859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004400 eV added-field ion interaction 32.238256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34417E-01 rms(broyden)= 0.34414E-01 rms(prec ) = 0.42318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 19.0926 7.3365 2.4935 1.9198 1.9198 2.0795 1.4429 1.4429 1.4974 1.1115 1.0080 1.0080 0.8215 0.8215 0.7126 0.7126 0.5128 0.5128 0.5281 0.1182 0.4072 0.4072 0.1386 0.3730 0.3691 0.3459 0.1677 0.1707 0.1860 0.1876 0.1980 0.3118 0.2728 0.2728 0.2924 0.2758 0.2672 0.2373 0.2457 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.88612672 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403186.56000380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.59065783 PAW double counting = 61195.36890438 -59574.18980881 entropy T*S EENTRO = 0.00020411 eigenvalues EBANDS = -2692.33834402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68133073 eV energy without entropy = -411.68153485 energy(sigma->0) = -411.68139877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10572 total energy-change (2. order) :-0.2451913E-01 (-0.4857689E-04) number of electron 674.0000014 magnetization 0.0961842 augmentation part 200.0926567 magnetization 0.1081796 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.381552 electrons x Angstroem Tr[quadrupol] -14410.549076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004259 eV added-field ion interaction 37.407653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28015E-01 rms(broyden)= 0.28015E-01 rms(prec ) = 0.34344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 18.7304 9.3003 2.5674 1.9188 1.9188 2.0393 2.0393 1.4878 1.4878 1.2175 1.0167 1.0167 0.8386 0.8386 0.7292 0.7292 0.5732 0.5128 0.5128 0.5188 0.1333 0.1333 0.3823 0.3823 0.3772 0.3604 0.2591 0.2591 0.1679 0.1701 0.1848 0.1877 0.2015 0.3141 0.2993 0.2827 0.2742 0.2673 0.2449 0.2430 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.05566503 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403187.98134460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.58083189 PAW double counting = 61194.83713098 -59573.64715663 entropy T*S EENTRO = 0.00019117 eigenvalues EBANDS = -2696.11210056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.70584986 eV energy without entropy = -411.70604103 energy(sigma->0) = -411.70591359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11283 total energy-change (2. order) :-0.4360340E-01 (-0.8755496E-04) number of electron 674.0000014 magnetization -0.0172709 augmentation part 200.0923114 magnetization -0.0191799 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.382413 electrons x Angstroem Tr[quadrupol] -14410.278449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004278 eV added-field ion interaction 34.069181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23344E-01 rms(broyden)= 0.23343E-01 rms(prec ) = 0.26284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 18.6617 9.7465 2.0006 2.0006 2.5748 2.2672 2.2672 1.4401 1.4401 1.1983 1.0222 1.0222 0.8543 0.8543 0.6795 0.6795 0.5938 0.5938 0.5606 0.5606 0.4026 0.4026 0.3797 0.3797 0.1336 0.1336 0.3279 0.2580 0.2580 0.1678 0.1701 0.1867 0.1867 0.2007 0.3094 0.2914 0.2802 0.2684 0.2524 0.2474 0.2392 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.71717401 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403187.29440078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54607147 PAW double counting = 61196.06957717 -59574.88681385 entropy T*S EENTRO = 0.00017939 eigenvalues EBANDS = -2693.46217353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.74945326 eV energy without entropy = -411.74963265 energy(sigma->0) = -411.74951306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.1923501E-01 (-0.3755123E-04) number of electron 674.0000014 magnetization -0.0795828 augmentation part 200.0944855 magnetization -0.0604978 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.377126 electrons x Angstroem Tr[quadrupol] -14410.273274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004161 eV added-field ion interaction 32.473002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18493E-01 rms(broyden)= 0.18493E-01 rms(prec ) = 0.20183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 18.9725 9.6902 2.6875 2.3218 2.3218 1.9831 1.9831 1.4336 1.4336 1.1765 1.0500 1.0500 0.8977 0.8977 0.6826 0.6826 0.7008 0.7008 0.5343 0.5343 0.4506 0.4387 0.3930 0.3772 0.1447 0.1447 0.2445 0.2445 0.1678 0.1703 0.1870 0.1870 0.1931 0.3264 0.3201 0.2958 0.2842 0.2842 0.2666 0.2532 0.2532 0.2454 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.12111169 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403188.35396251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53396116 PAW double counting = 61195.03700201 -59573.85298148 entropy T*S EENTRO = 0.00016069 eigenvalues EBANDS = -2690.81491269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76868827 eV energy without entropy = -411.76884896 energy(sigma->0) = -411.76874184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.6243169E-02 (-0.2168297E-04) number of electron 674.0000014 magnetization -0.0341909 augmentation part 200.0965654 magnetization -0.0046320 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.371634 electrons x Angstroem Tr[quadrupol] -14410.390495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004040 eV added-field ion interaction 33.108909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14661E-01 rms(broyden)= 0.14660E-01 rms(prec ) = 0.16088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 18.8316 9.9561 2.7915 2.3721 2.3721 1.9596 1.9596 1.4427 1.4427 1.1273 1.1273 1.1187 0.9805 0.9805 0.7188 0.7188 0.7232 0.7232 0.5782 0.5287 0.5287 0.4517 0.1417 0.1417 0.3930 0.3789 0.3512 0.2548 0.2548 0.1678 0.1704 0.1875 0.1875 0.1945 0.3153 0.3153 0.3027 0.2821 0.2821 0.2652 0.2395 0.2418 0.2460 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.75713959 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403189.66279610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53656683 PAW double counting = 61194.69974498 -59573.51610367 entropy T*S EENTRO = 0.00013978 eigenvalues EBANDS = -2690.15055571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77493144 eV energy without entropy = -411.77507122 energy(sigma->0) = -411.77497804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9936 total energy-change (2. order) :-0.4397487E-02 (-0.1523404E-04) number of electron 674.0000014 magnetization 0.0805582 augmentation part 200.0973759 magnetization 0.0983989 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.369374 electrons x Angstroem Tr[quadrupol] -14410.410244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003991 eV added-field ion interaction 32.907548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10968E-01 rms(broyden)= 0.10967E-01 rms(prec ) = 0.12273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 12.1579 9.7854 2.4655 2.4655 1.4445 1.4445 1.6618 1.4779 1.4779 1.1376 1.1376 0.9395 0.9395 0.6950 0.6950 0.6765 0.5542 0.5542 0.5113 0.4714 0.1358 0.3682 0.3614 0.3339 0.3339 0.2210 0.2210 0.1677 0.1702 0.1872 0.1925 0.3162 0.3059 0.2232 0.2849 0.2740 0.2638 0.2493 0.2431 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.55582779 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403190.46627092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54108364 PAW double counting = 61195.33933947 -59574.15688296 entropy T*S EENTRO = 0.00005740 eigenvalues EBANDS = -2689.15341621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77932893 eV energy without entropy = -411.77938633 energy(sigma->0) = -411.77934806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11242 total energy-change (2. order) :-0.3090188E-02 (-0.2418460E-04) number of electron 674.0000014 magnetization -0.0152994 augmentation part 200.0984742 magnetization -0.0250381 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.364381 electrons x Angstroem Tr[quadrupol] -14410.532338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003884 eV added-field ion interaction 33.549941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73459E-02 rms(broyden)= 0.73408E-02 rms(prec ) = 0.85315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 12.4691 10.5012 2.4639 2.4639 1.4568 1.4568 1.6733 1.4607 1.4607 1.2149 1.2149 0.9444 0.9444 0.6956 0.6956 0.6660 0.5921 0.5921 0.5075 0.5075 0.4365 0.1357 0.3463 0.3463 0.3635 0.2257 0.2257 0.3182 0.3182 0.1677 0.1703 0.1869 0.1919 0.2818 0.2770 0.2692 0.2428 0.2428 0.2350 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.19832794 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.41666512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.55340987 PAW double counting = 61196.07079049 -59574.88878980 entropy T*S EENTRO = -0.00002305 eigenvalues EBANDS = -2687.86040232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78241912 eV energy without entropy = -411.78239607 energy(sigma->0) = -411.78241144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9362 total energy-change (2. order) :-0.7249400E-02 (-0.9924277E-05) number of electron 674.0000014 magnetization 0.0090248 augmentation part 200.1003192 magnetization 0.0166111 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.362743 electrons x Angstroem Tr[quadrupol] -14410.500702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003849 eV added-field ion interaction 33.399066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77646E-02 rms(broyden)= 0.77641E-02 rms(prec ) = 0.99487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 11.7600 11.7600 2.4595 2.4595 1.4963 1.4963 1.6574 1.6574 1.5382 1.5382 0.9323 0.9323 0.9766 0.8719 0.7163 0.7163 0.6585 0.5439 0.5439 0.5286 0.4800 0.1242 0.4043 0.3744 0.3463 0.3463 0.2271 0.2271 0.1677 0.1694 0.3257 0.1868 0.1921 0.2071 0.3122 0.2988 0.2854 0.2723 0.2459 0.2459 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.04748774 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403191.55912125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54033481 PAW double counting = 61194.90847046 -59573.72322075 entropy T*S EENTRO = -0.00003594 eigenvalues EBANDS = -2688.56451645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78966852 eV energy without entropy = -411.78963258 energy(sigma->0) = -411.78965654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8744 total energy-change (2. order) :-0.2527769E-02 (-0.6876720E-05) number of electron 674.0000014 magnetization 0.0262352 augmentation part 200.1016272 magnetization 0.0266367 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.361930 electrons x Angstroem Tr[quadrupol] -14410.500037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003832 eV added-field ion interaction 33.324245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62281E-02 rms(broyden)= 0.62273E-02 rms(prec ) = 0.82625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2275 11.9720 11.9720 2.4478 2.4478 1.5385 1.5385 1.8885 1.8885 1.5669 1.5669 1.0108 1.0108 0.8986 0.8986 0.7319 0.7319 0.6962 0.6242 0.5337 0.5337 0.4952 0.1122 0.4318 0.3408 0.3408 0.3744 0.3642 0.2303 0.2303 0.1677 0.1695 0.1865 0.1891 0.2044 0.3220 0.3125 0.2881 0.2838 0.2722 0.2484 0.2437 0.2391 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.97268326 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403191.49664967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53792695 PAW double counting = 61194.87733376 -59573.69044488 entropy T*S EENTRO = -0.00005617 eigenvalues EBANDS = -2688.55392241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79219629 eV energy without entropy = -411.79214011 energy(sigma->0) = -411.79217756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8025 total energy-change (2. order) :-0.1065746E-02 (-0.4068644E-05) number of electron 674.0000014 magnetization 0.0186868 augmentation part 200.1027798 magnetization 0.0151728 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.360530 electrons x Angstroem Tr[quadrupol] -14410.579982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003803 eV added-field ion interaction 34.270994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40355E-02 rms(broyden)= 0.40338E-02 rms(prec ) = 0.54019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 12.3768 12.3768 2.4815 2.4815 2.4118 1.5340 1.5340 1.7801 1.5454 1.5454 1.1051 1.1051 0.9091 0.9091 0.8410 0.7218 0.7218 0.6661 0.5390 0.4870 0.4870 0.4742 0.1109 0.4001 0.3791 0.3351 0.3351 0.2341 0.2341 0.1676 0.1707 0.1768 0.1867 0.1911 0.3224 0.3224 0.2930 0.2930 0.2746 0.2746 0.2486 0.2440 0.2389 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.91946199 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403191.87133477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53874704 PAW double counting = 61195.12258043 -59573.93578854 entropy T*S EENTRO = -0.00010184 eigenvalues EBANDS = -2689.12775922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79326203 eV energy without entropy = -411.79316019 energy(sigma->0) = -411.79322808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6597 total energy-change (2. order) :-0.4912441E-03 (-0.1019597E-05) number of electron 674.0000014 magnetization 0.0056843 augmentation part 200.1028201 magnetization 0.0035920 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.359911 electrons x Angstroem Tr[quadrupol] -14410.647244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003790 eV added-field ion interaction 35.286004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28322E-02 rms(broyden)= 0.28315E-02 rms(prec ) = 0.38029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 9.4451 8.4051 2.3940 1.9476 1.8405 1.8405 1.3499 1.3499 1.1361 1.1361 1.3190 0.9448 0.8422 0.7089 0.7089 0.6787 0.5582 0.5582 0.5019 0.5019 0.4181 0.1105 0.3689 0.1673 0.1709 0.1709 0.1870 0.3413 0.2965 0.2965 0.3213 0.3097 0.2879 0.2822 0.2623 0.2623 0.2350 0.2350 0.2436 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.93448523 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.01696072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53858826 PAW double counting = 61195.16763833 -59573.98010220 entropy T*S EENTRO = -0.00010547 eigenvalues EBANDS = -2689.99822957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79375328 eV energy without entropy = -411.79364781 energy(sigma->0) = -411.79371812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6340 total energy-change (2. order) :-0.2209893E-03 (-0.6883545E-06) number of electron 674.0000014 magnetization 0.0020921 augmentation part 200.1032919 magnetization 0.0026899 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.359159 electrons x Angstroem Tr[quadrupol] -14410.666777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003774 eV added-field ion interaction 35.212296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16766E-02 rms(broyden)= 0.16755E-02 rms(prec ) = 0.22591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0836 9.5887 8.3398 2.3943 1.9561 1.9561 1.9462 1.1796 1.1796 1.3212 1.3212 1.3981 0.9892 0.8389 0.6988 0.6988 0.6603 0.6603 0.5874 0.5874 0.4811 0.4811 0.1129 0.4065 0.3676 0.1693 0.1693 0.1669 0.1868 0.3294 0.3294 0.2933 0.2933 0.3022 0.2854 0.2708 0.2708 0.2282 0.2373 0.2525 0.2432 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.86079313 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.28908028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53907916 PAW double counting = 61195.11665888 -59573.92906490 entropy T*S EENTRO = -0.00011426 eigenvalues EBANDS = -2689.65317886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79397427 eV energy without entropy = -411.79386001 energy(sigma->0) = -411.79393618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5988 total energy-change (2. order) :-0.3629913E-03 (-0.3004439E-06) number of electron 674.0000014 magnetization 0.0079627 augmentation part 200.1033442 magnetization 0.0091943 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.358832 electrons x Angstroem Tr[quadrupol] -14410.674047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003767 eV added-field ion interaction 35.180234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11329E-02 rms(broyden)= 0.11320E-02 rms(prec ) = 0.14080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 9.1924 8.8849 2.6140 2.0348 2.0348 1.9264 1.5850 1.2007 1.2007 1.2991 1.2991 0.9069 0.9069 0.8416 0.6939 0.6939 0.6786 0.5683 0.5683 0.5717 0.4601 0.1126 0.4246 0.3934 0.3307 0.3307 0.1664 0.1693 0.1693 0.1868 0.3309 0.3088 0.3088 0.2993 0.2181 0.2824 0.2663 0.2400 0.2400 0.2525 0.2477 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.82873784 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.36366273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53859928 PAW double counting = 61195.18049265 -59573.99397803 entropy T*S EENTRO = -0.00010951 eigenvalues EBANDS = -2689.54534963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79433726 eV energy without entropy = -411.79422775 energy(sigma->0) = -411.79430075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6106 total energy-change (2. order) :-0.2357824E-03 (-0.3652791E-06) number of electron 674.0000014 magnetization -0.0016632 augmentation part 200.1033096 magnetization -0.0017331 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.360132 electrons x Angstroem Tr[quadrupol] -14409.923793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003794 eV added-field ion interaction 20.264749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15711E-02 rms(broyden)= 0.15703E-02 rms(prec ) = 0.22082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 9.8274 8.0027 2.6896 2.1298 2.1298 1.9336 1.6734 1.1941 1.1941 1.2843 1.2843 1.0515 1.0515 0.8467 0.6269 0.6269 0.7298 0.6748 0.6014 0.6014 0.4442 0.4442 0.0933 0.4243 0.3928 0.3556 0.3556 0.1664 0.1685 0.1685 0.1835 0.2036 0.3246 0.3093 0.3018 0.2199 0.2824 0.2674 0.2674 0.2391 0.2525 0.2434 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.91322579 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.54440246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53895644 PAW double counting = 61195.26069723 -59574.07480362 entropy T*S EENTRO = -0.00011668 eigenvalues EBANDS = -2674.44906260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79457304 eV energy without entropy = -411.79445636 energy(sigma->0) = -411.79453414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5101 total energy-change (2. order) :-0.2070352E-03 (-0.1538159E-06) number of electron 674.0000014 magnetization -0.0035898 augmentation part 200.1033157 magnetization -0.0018754 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.359061 electrons x Angstroem Tr[quadrupol] -14409.548192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003772 eV added-field ion interaction 12.705384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61186E-03 rms(broyden)= 0.61032E-03 rms(prec ) = 0.72725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 9.9985 8.1643 2.8556 2.1422 2.1422 2.0215 1.6287 1.1769 1.1769 1.2817 1.2817 1.0741 1.0741 0.8701 0.8701 0.7304 0.6487 0.6487 0.6109 0.5828 0.5828 0.0764 0.4425 0.4425 0.4135 0.3860 0.3530 0.3530 0.1663 0.1687 0.1687 0.1829 0.2033 0.3236 0.3114 0.3017 0.2188 0.2824 0.2621 0.2621 0.2393 0.2525 0.2436 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.35388302 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.59725329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53867550 PAW double counting = 61195.21445247 -59574.02906159 entropy T*S EENTRO = -0.00011863 eigenvalues EBANDS = -2666.83629042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79478007 eV energy without entropy = -411.79466145 energy(sigma->0) = -411.79474053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4743 total energy-change (2. order) :-0.2505533E-03 (-0.1423260E-06) number of electron 674.0000014 magnetization -0.0006658 augmentation part 200.1033001 magnetization 0.0012942 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.357799 electrons x Angstroem Tr[quadrupol] -14409.391149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003745 eV added-field ion interaction 9.458130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13735E-02 rms(broyden)= 0.13728E-02 rms(prec ) = 0.19760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 9.5208 7.6058 2.4464 2.4464 1.7950 1.2506 1.2506 1.3338 1.1285 1.0331 1.0331 0.7490 0.7490 0.8418 0.6814 0.5133 0.5133 0.5884 0.5463 0.5463 0.0580 0.4816 0.4101 0.3902 0.3562 0.1668 0.1696 0.1696 0.1907 0.3152 0.3117 0.2937 0.2822 0.2682 0.2275 0.2339 0.2422 0.2484 0.2484 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.10665571 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.64592237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53840746 PAW double counting = 61195.20552743 -59574.02065995 entropy T*S EENTRO = -0.00012032 eigenvalues EBANDS = -2663.53985145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79503063 eV energy without entropy = -411.79491031 energy(sigma->0) = -411.79499052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1544945E-03 (-0.6324012E-07) number of electron 674.0000014 magnetization 0.0003471 augmentation part 200.1033180 magnetization 0.0015118 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.356990 electrons x Angstroem Tr[quadrupol] -14409.345421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003728 eV added-field ion interaction 8.371642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10430E-02 rms(broyden)= 0.10422E-02 rms(prec ) = 0.15455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 9.5318 7.6285 2.7286 2.6255 1.8722 1.5686 1.2574 1.2574 1.2154 1.0893 1.0893 0.8412 0.7025 0.7025 0.6198 0.6198 0.6613 0.5158 0.5158 0.5986 0.0616 0.5030 0.4840 0.4044 0.3580 0.3580 0.1668 0.1697 0.1698 0.1905 0.3159 0.3116 0.2170 0.2937 0.2819 0.2679 0.2342 0.2418 0.2480 0.2480 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.02018449 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.75077647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53858890 PAW double counting = 61195.19122538 -59574.00660823 entropy T*S EENTRO = -0.00012062 eigenvalues EBANDS = -2662.34861143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79518512 eV energy without entropy = -411.79506450 energy(sigma->0) = -411.79514491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3355 total energy-change (2. order) :-0.1382353E-03 (-0.9026647E-07) number of electron 674.0000014 magnetization 0.0011326 augmentation part 200.1033510 magnetization 0.0019416 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.356272 electrons x Angstroem Tr[quadrupol] -14409.352956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003713 eV added-field ion interaction 8.354785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76279E-03 rms(broyden)= 0.76165E-03 rms(prec ) = 0.11364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 9.6226 7.6525 3.5689 2.3753 2.0054 1.6595 1.2557 1.2557 1.2223 1.1493 0.9827 0.9032 0.6931 0.6931 0.7252 0.7252 0.6232 0.6232 0.5037 0.5037 0.0602 0.5313 0.5313 0.4173 0.3618 0.3618 0.3610 0.1667 0.1696 0.1696 0.1905 0.3164 0.3119 0.2162 0.2940 0.2819 0.2681 0.2343 0.2427 0.2470 0.2470 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.00334254 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.84207170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53867514 PAW double counting = 61195.15504959 -59573.97060626 entropy T*S EENTRO = -0.00012090 eigenvalues EBANDS = -2662.24052464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79532336 eV energy without entropy = -411.79520246 energy(sigma->0) = -411.79528306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3223 total energy-change (2. order) :-0.8972384E-04 (-0.7668352E-07) number of electron 674.0000014 magnetization -0.0005813 augmentation part 200.1033809 magnetization -0.0000933 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.355849 electrons x Angstroem Tr[quadrupol] -14409.412392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003704 eV added-field ion interaction 9.406582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30471E-03 rms(broyden)= 0.30184E-03 rms(prec ) = 0.43103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0771 9.6236 7.6816 4.0416 2.1913 2.1913 1.6744 1.2575 1.2575 1.2030 1.1450 1.0422 1.0422 0.6970 0.6970 0.8092 0.7130 0.7130 0.6115 0.6115 0.4923 0.4923 0.0468 0.5131 0.4791 0.4121 0.3618 0.3618 0.3501 0.1666 0.1691 0.1699 0.1903 0.2106 0.3166 0.3120 0.2945 0.2816 0.2668 0.2342 0.2426 0.2474 0.2474 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.05514827 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.90769368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53876117 PAW double counting = 61195.12452018 -59573.94013716 entropy T*S EENTRO = -0.00012040 eigenvalues EBANDS = -2663.22682433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79541308 eV energy without entropy = -411.79529269 energy(sigma->0) = -411.79537295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3245 total energy-change (2. order) :-0.9981154E-04 (-0.6379847E-07) number of electron 674.0000014 magnetization -0.0007257 augmentation part 200.1034240 magnetization 0.0000146 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.355302 electrons x Angstroem Tr[quadrupol] -14409.471190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003693 eV added-field ion interaction 10.452220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22652E-03 rms(broyden)= 0.22268E-03 rms(prec ) = 0.24071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 9.6227 7.6744 4.2701 2.2161 2.2161 1.6751 1.4500 1.2582 1.2582 1.3191 1.1419 0.9447 0.9447 0.6980 0.6980 0.7451 0.7451 0.6274 0.6274 0.4984 0.4984 0.0450 0.5306 0.4926 0.4579 0.3901 0.3697 0.1668 0.1694 0.1700 0.1900 0.3334 0.3334 0.3204 0.3132 0.2142 0.2211 0.2869 0.2814 0.2667 0.2419 0.2511 0.2478 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.10079759 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.95674632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53877354 PAW double counting = 61195.10737673 -59573.92313203 entropy T*S EENTRO = -0.00012048 eigenvalues EBANDS = -2664.22339480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79551289 eV energy without entropy = -411.79539242 energy(sigma->0) = -411.79547273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2793 total energy-change (2. order) :-0.5997989E-04 (-0.3143557E-07) number of electron 674.0000014 magnetization 0.0006538 augmentation part 200.1034214 magnetization 0.0013247 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.354951 electrons x Angstroem Tr[quadrupol] -14409.526910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003686 eV added-field ion interaction 11.500908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18206E-03 rms(broyden)= 0.17729E-03 rms(prec ) = 0.18109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 7.6668 4.0194 3.5676 2.0250 2.0250 1.7097 1.2991 1.2991 1.2708 1.0726 1.0726 0.9394 0.9394 0.8698 0.7259 0.7259 0.6968 0.6750 0.0401 0.5639 0.4630 0.4630 0.4079 0.4079 0.1671 0.1696 0.1748 0.3603 0.3603 0.2079 0.3363 0.3186 0.3044 0.2829 0.2829 0.2320 0.2636 0.2502 0.2502 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14949311 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.96872481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53872291 PAW double counting = 61195.11035061 -59573.92610021 entropy T*S EENTRO = -0.00011988 eigenvalues EBANDS = -2665.26012747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79557287 eV energy without entropy = -411.79545299 energy(sigma->0) = -411.79553291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.3369738E-04 (-0.2613134E-07) number of electron 674.0000014 magnetization -0.0001542 augmentation part 200.1034011 magnetization 0.0000842 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.354740 electrons x Angstroem Tr[quadrupol] -14409.581230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003681 eV added-field ion interaction 12.552503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13612E-03 rms(broyden)= 0.12968E-03 rms(prec ) = 0.15537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 7.7784 3.9165 3.9165 2.3293 1.9865 1.6545 1.2926 1.2926 1.2692 1.1139 1.1139 0.9862 0.9862 0.8660 0.7337 0.7337 0.6989 0.6768 0.0453 0.5694 0.5155 0.4792 0.4465 0.1670 0.1695 0.1755 0.4065 0.3656 0.3656 0.3489 0.2090 0.3212 0.3019 0.3019 0.2848 0.2848 0.2636 0.2339 0.2391 0.2505 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.20109223 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.96599636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53869914 PAW double counting = 61195.12690323 -59573.94254239 entropy T*S EENTRO = -0.00012030 eigenvalues EBANDS = -2666.31457498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79560657 eV energy without entropy = -411.79548627 energy(sigma->0) = -411.79556647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2608 total energy-change (2. order) :-0.3423557E-04 (-0.2117963E-07) number of electron 674.0000014 magnetization -0.0006826 augmentation part 200.1033992 magnetization -0.0003187 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.354522 electrons x Angstroem Tr[quadrupol] -14409.635981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003677 eV added-field ion interaction 13.602544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13183E-03 rms(broyden)= 0.12517E-03 rms(prec ) = 0.14262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 7.9310 4.1507 4.1507 2.6304 1.9642 1.6147 1.1911 1.1911 1.3367 1.3035 1.1760 1.0300 1.0300 0.8620 0.7454 0.7454 0.7513 0.0497 0.6978 0.5823 0.5823 0.4723 0.4521 0.1694 0.1670 0.1752 0.4064 0.3880 0.3588 0.3588 0.1964 0.2151 0.3262 0.3131 0.3046 0.2832 0.2832 0.2350 0.2637 0.2478 0.2539 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.25113779 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.96956956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53864675 PAW double counting = 61195.11932992 -59573.93493122 entropy T*S EENTRO = -0.00011985 eigenvalues EBANDS = -2667.36106750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79564081 eV energy without entropy = -411.79552095 energy(sigma->0) = -411.79560086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.2565047E-04 (-0.2726736E-07) number of electron 674.0000014 magnetization -0.0003867 augmentation part 200.1033877 magnetization 0.0000244 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.354328 electrons x Angstroem Tr[quadrupol] -14409.636536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003673 eV added-field ion interaction 13.595088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88287E-04 rms(broyden)= 0.77987E-04 rms(prec ) = 0.81747E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 8.3200 4.4221 4.4221 2.7412 1.9437 1.5521 1.5521 1.1804 1.1804 1.2589 1.2226 1.2226 0.9138 0.9138 0.8289 0.7475 0.7475 0.6973 0.6135 0.6135 0.0520 0.4708 0.4708 0.4353 0.4042 0.1671 0.1694 0.1759 0.1732 0.3768 0.3643 0.3416 0.2122 0.3256 0.3044 0.3044 0.2828 0.2828 0.2322 0.2634 0.2502 0.2502 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.24368594 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.96544724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53859494 PAW double counting = 61195.11703355 -59573.93253864 entropy T*S EENTRO = -0.00012026 eigenvalues EBANDS = -2667.35780761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79566646 eV energy without entropy = -411.79554619 energy(sigma->0) = -411.79562637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2518 total energy-change (2. order) :-0.1902498E-04 (-0.1975395E-07) number of electron 674.0000014 magnetization -0.0000647 augmentation part 200.1033791 magnetization 0.0001964 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.354179 electrons x Angstroem Tr[quadrupol] -14409.636980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003670 eV added-field ion interaction 13.589361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64621E-04 rms(broyden)= 0.49640E-04 rms(prec ) = 0.52523E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 8.4117 5.1194 4.1435 2.8038 1.9472 1.5949 1.5949 1.2323 1.2323 1.3177 1.3177 1.2282 0.9316 0.9316 0.8456 0.7663 0.7663 0.7165 0.6391 0.6391 0.6002 0.0520 0.4552 0.4552 0.4133 0.4133 0.1671 0.1694 0.1759 0.1721 0.3684 0.3626 0.3407 0.2104 0.2221 0.3191 0.3036 0.3036 0.2823 0.2746 0.2638 0.2467 0.2467 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.23796209 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.96245540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53857636 PAW double counting = 61195.11901329 -59573.93444027 entropy T*S EENTRO = -0.00012022 eigenvalues EBANDS = -2667.35515421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79568548 eV energy without entropy = -411.79556527 energy(sigma->0) = -411.79564541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2631 total energy-change (2. order) :-0.1465707E-04 (-0.2072271E-07) number of electron 674.0000014 magnetization -0.0000454 augmentation part 200.1033593 magnetization 0.0000918 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.353754 electrons x Angstroem Tr[quadrupol] -14408.994945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003661 eV added-field ion interaction 0.907493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25613E-03 rms(broyden)= 0.25275E-03 rms(prec ) = 0.36905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0125 7.9225 4.9491 3.0601 2.5824 1.9969 1.8522 1.3491 1.3491 1.2535 1.2535 1.0194 1.0194 0.8010 0.8010 0.7378 0.6480 0.6480 0.0172 0.6231 0.5682 0.4687 0.4687 0.4305 0.4305 0.1693 0.1712 0.1741 0.3728 0.3728 0.1962 0.3265 0.3265 0.3084 0.2964 0.2884 0.2305 0.2674 0.2438 0.2496 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55610244 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.96427568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53858816 PAW double counting = 61195.12285936 -59573.93828455 entropy T*S EENTRO = -0.00012023 eigenvalues EBANDS = -2654.67150250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79570014 eV energy without entropy = -411.79557991 energy(sigma->0) = -411.79566006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2350 total energy-change (2. order) :-0.9949603E-05 (-0.1049906E-07) number of electron 674.0000014 magnetization -0.0000454 augmentation part 200.1033593 magnetization 0.0000918 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 0.353690 electrons x Angstroem Tr[quadrupol] -14408.727709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003660 eV added-field ion interaction -4.369038 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27957280 Ewald energy TEWEN = 353404.61029955 -Hartree energ DENC = -403192.96673788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.53859518 PAW double counting = 61195.12042409 -59573.93583882 entropy T*S EENTRO = -0.00012013 eigenvalues EBANDS = -2649.39253820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79571009 eV energy without entropy = -411.79558996 energy(sigma->0) = -411.79567004 -------------------------------------------------------------------------------------------------------- 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 -74.0861 2 -74.0809 3 -74.0878 4 -74.0786 5 -74.0811 6 -74.0702 7 -74.0825 8 -74.0803 9 -74.0773 10 -74.0827 11 -74.0869 12 -74.0837 13 -74.0767 14 -74.0826 15 -74.0818 16 -74.0754 17 -74.5983 18 -74.5881 19 -74.5913 20 -74.5753 21 -74.5882 22 -74.5792 23 -74.5841 24 -74.5869 25 -74.5882 26 -74.5862 27 -74.5756 28 -74.5772 29 -74.6063 30 -74.6032 31 -74.5766 32 -74.5991 33 -74.5638 34 -74.5359 35 -74.6104 36 -74.5722 37 -74.5632 38 -74.5709 39 -74.5726 40 -74.5730 41 -74.5663 42 -74.5606 43 -74.5596 44 -74.5663 45 -74.5611 46 -74.5759 47 -74.5834 48 -74.5649 49 -74.0740 50 -74.0379 51 -74.1679 52 -74.0666 53 -74.0207 54 -74.0532 55 -74.0336 56 -74.0694 57 -74.0423 58 -74.0387 59 -74.0499 60 -74.0706 61 -74.0656 62 -74.0417 63 -74.0652 64 -74.0663 65 -38.8244 66 -41.4704 67 -39.5343 68 -39.7164 69 -77.7547 70 -76.7069 71 -75.7277 72 -75.1121 73 -94.4740 E-fermi : -0.4007 XC(G=0): -5.1416 alpha+bet : -5.3903 Fermi energy: -0.4007177031 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.8933 1.00000 2 -20.8438 1.00000 3 -20.4243 1.00000 4 -18.7362 1.00000 5 -11.8813 1.00000 6 -10.0222 1.00000 7 -8.9381 1.00000 8 -8.6613 1.00000 9 -8.2423 1.00000 10 -8.1865 1.00000 11 -8.1858 1.00000 12 -8.1835 1.00000 13 -8.1797 1.00000 14 -8.1749 1.00000 15 -8.1606 1.00000 16 -7.5515 1.00000 17 -7.5002 1.00000 18 -7.2574 1.00000 19 -7.2561 1.00000 20 -7.2501 1.00000 21 -7.2096 1.00000 22 -7.1326 1.00000 23 -7.1079 1.00000 24 -7.1063 1.00000 25 -7.1037 1.00000 26 -7.0953 1.00000 27 -7.0939 1.00000 28 -7.0926 1.00000 29 -7.0901 1.00000 30 -7.0387 1.00000 31 -6.6790 1.00000 32 -6.6460 1.00000 33 -6.6450 1.00000 34 -6.5677 1.00000 35 -6.3469 1.00000 36 -6.3459 1.00000 37 -6.3421 1.00000 38 -6.3401 1.00000 39 -6.3391 1.00000 40 -6.3375 1.00000 41 -6.3363 1.00000 42 -6.3355 1.00000 43 -6.3338 1.00000 44 -6.3326 1.00000 45 -6.3321 1.00000 46 -6.3314 1.00000 47 -6.3303 1.00000 48 -6.3278 1.00000 49 -6.3136 1.00000 50 -6.2423 1.00000 51 -6.2345 1.00000 52 -6.2258 1.00000 53 -6.1909 1.00000 54 -6.1825 1.00000 55 -6.1802 1.00000 56 -6.1791 1.00000 57 -6.1745 1.00000 58 -6.1666 1.00000 59 -6.0442 1.00000 60 -5.9824 1.00000 61 -5.9762 1.00000 62 -5.9755 1.00000 63 -5.9716 1.00000 64 -5.9682 1.00000 65 -5.9165 1.00000 66 -5.8579 1.00000 67 -5.8566 1.00000 68 -5.8555 1.00000 69 -5.8514 1.00000 70 -5.8506 1.00000 71 -5.8373 1.00000 72 -5.5161 1.00000 73 -5.5116 1.00000 74 -5.5075 1.00000 75 -5.5060 1.00000 76 -5.5028 1.00000 77 -5.5013 1.00000 78 -5.4414 1.00000 79 -5.4188 1.00000 80 -5.4128 1.00000 81 -5.3786 1.00000 82 -5.3526 1.00000 83 -5.3520 1.00000 84 -5.3503 1.00000 85 -5.3498 1.00000 86 -5.3491 1.00000 87 -5.3140 1.00000 88 -5.3111 1.00000 89 -5.3085 1.00000 90 -5.3054 1.00000 91 -5.3025 1.00000 92 -5.3022 1.00000 93 -5.2608 1.00000 94 -4.9177 1.00000 95 -4.9109 1.00000 96 -4.9047 1.00000 97 -4.8973 1.00000 98 -4.8964 1.00000 99 -4.8895 1.00000 100 -4.8470 1.00000 101 -4.8460 1.00000 102 -4.8404 1.00000 103 -4.8393 1.00000 104 -4.8380 1.00000 105 -4.8363 1.00000 106 -4.8346 1.00000 107 -4.8336 1.00000 108 -4.8311 1.00000 109 -4.8305 1.00000 110 -4.8265 1.00000 111 -4.8211 1.00000 112 -4.7203 1.00000 113 -4.6972 1.00000 114 -4.6970 1.00000 115 -4.6941 1.00000 116 -4.6910 1.00000 117 -4.6867 1.00000 118 -4.6540 1.00000 119 -4.4737 1.00000 120 -4.4159 1.00000 121 -4.4108 1.00000 122 -4.4053 1.00000 123 -4.4028 1.00000 124 -4.3983 1.00000 125 -4.3958 1.00000 126 -4.3943 1.00000 127 -4.3929 1.00000 128 -4.3125 1.00000 129 -4.3109 1.00000 130 -4.3008 1.00000 131 -4.2655 1.00000 132 -4.2533 1.00000 133 -4.2447 1.00000 134 -4.2428 1.00000 135 -4.2407 1.00000 136 -4.2404 1.00000 137 -4.2351 1.00000 138 -4.1360 1.00000 139 -4.0936 1.00000 140 -4.0927 1.00000 141 -4.0894 1.00000 142 -4.0876 1.00000 143 -4.0848 1.00000 144 -4.0819 1.00000 145 -4.0802 1.00000 146 -4.0790 1.00000 147 -3.9691 1.00000 148 -3.9683 1.00000 149 -3.9611 1.00000 150 -3.8675 1.00000 151 -3.8660 1.00000 152 -3.8632 1.00000 153 -3.8601 1.00000 154 -3.8531 1.00000 155 -3.8485 1.00000 156 -3.7846 1.00000 157 -3.7782 1.00000 158 -3.7754 1.00000 159 -3.6184 1.00000 160 -3.6129 1.00000 161 -3.6107 1.00000 162 -3.6091 1.00000 163 -3.6065 1.00000 164 -3.5995 1.00000 165 -3.5232 1.00000 166 -3.5176 1.00000 167 -3.5163 1.00000 168 -3.5066 1.00000 169 -3.5058 1.00000 170 -3.4987 1.00000 171 -3.4946 1.00000 172 -3.4774 1.00000 173 -3.4441 1.00000 174 -3.4348 1.00000 175 -3.4283 1.00000 176 -3.4263 1.00000 177 -3.4233 1.00000 178 -3.4212 1.00000 179 -3.4193 1.00000 180 -3.4184 1.00000 181 -3.4150 1.00000 182 -3.4138 1.00000 183 -3.4126 1.00000 184 -3.4099 1.00000 185 -3.4079 1.00000 186 -3.4046 1.00000 187 -3.4016 1.00000 188 -3.4011 1.00000 189 -3.3993 1.00000 190 -3.3957 1.00000 191 -3.3941 1.00000 192 -3.3595 1.00000 193 -3.2952 1.00000 194 -3.2851 1.00000 195 -3.2726 1.00000 196 -3.2686 1.00000 197 -3.2666 1.00000 198 -3.2582 1.00000 199 -3.2266 1.00000 200 -3.2151 1.00000 201 -3.2107 1.00000 202 -3.2073 1.00000 203 -3.1954 1.00000 204 -3.1926 1.00000 205 -3.1415 1.00000 206 -3.1248 1.00000 207 -3.1212 1.00000 208 -3.1176 1.00000 209 -3.1048 1.00000 210 -3.0954 1.00000 211 -3.0854 1.00000 212 -3.0813 1.00000 213 -3.0704 1.00000 214 -2.7875 1.00000 215 -2.7161 1.00000 216 -2.7130 1.00000 217 -2.7108 1.00000 218 -2.7098 1.00000 219 -2.7077 1.00000 220 -2.7052 1.00000 221 -2.6675 1.00000 222 -2.6406 1.00000 223 -2.6375 1.00000 224 -2.6363 1.00000 225 -2.6316 1.00000 226 -2.6298 1.00000 227 -2.6204 1.00000 228 -2.6031 1.00000 229 -2.5985 1.00000 230 -2.5951 1.00000 231 -2.5915 1.00000 232 -2.5201 1.00000 233 -2.4959 1.00000 234 -2.4754 1.00000 235 -2.4442 1.00000 236 -2.4399 1.00000 237 -2.4386 1.00000 238 -2.4374 1.00000 239 -2.4352 1.00000 240 -2.4305 1.00000 241 -2.3451 1.00000 242 -2.3363 1.00000 243 -2.3335 1.00000 244 -2.3290 1.00000 245 -2.3209 1.00000 246 -2.1922 1.00000 247 -2.0715 1.00000 248 -2.0552 1.00000 249 -2.0548 1.00000 250 -2.0447 1.00000 251 -2.0438 1.00000 252 -2.0422 1.00000 253 -1.9982 1.00000 254 -1.9784 1.00000 255 -1.9687 1.00000 256 -1.9584 1.00000 257 -1.9541 1.00000 258 -1.9519 1.00000 259 -1.9501 1.00000 260 -1.9460 1.00000 261 -1.9225 1.00000 262 -1.9206 1.00000 263 -1.9187 1.00000 264 -1.9142 1.00000 265 -1.9136 1.00000 266 -1.8856 1.00000 267 -1.7970 1.00000 268 -1.7684 1.00000 269 -1.7506 1.00000 270 -1.7493 1.00000 271 -1.7402 1.00000 272 -1.7338 1.00000 273 -1.7296 1.00000 274 -1.6931 1.00000 275 -1.6721 1.00000 276 -1.6665 1.00000 277 -1.6612 1.00000 278 -1.6387 1.00000 279 -1.6255 1.00000 280 -1.6226 1.00000 281 -1.6168 1.00000 282 -1.6133 1.00000 283 -1.6103 1.00000 284 -1.6028 1.00000 285 -1.5949 1.00000 286 -1.5472 1.00000 287 -1.4786 1.00000 288 -1.4717 1.00000 289 -1.4686 1.00000 290 -1.4639 1.00000 291 -1.4599 1.00000 292 -1.4580 1.00000 293 -1.4238 1.00000 294 -1.3567 1.00000 295 -1.3492 1.00000 296 -1.3403 1.00000 297 -1.1788 1.00000 298 -1.1663 1.00000 299 -1.1312 1.00000 300 -0.9670 1.00000 301 -0.9488 1.00000 302 -0.9413 1.00000 303 -0.9386 1.00000 304 -0.9345 1.00000 305 -0.9332 1.00000 306 -0.9270 1.00000 307 -0.8797 1.00000 308 -0.8779 1.00000 309 -0.7554 1.00000 310 -0.7415 1.00000 311 -0.7352 1.00000 312 -0.7324 1.00000 313 -0.7267 1.00000 314 -0.7077 1.00000 315 -0.6585 1.00000 316 -0.6269 1.00000 317 -0.6177 1.00000 318 -0.5585 1.00004 319 -0.5355 1.00046 320 -0.5309 1.00072 321 -0.5243 1.00131 322 -0.4278 0.89215 323 -0.4172 0.76245 324 -0.3687 0.06276 325 -0.3657 0.04000 326 -0.3636 0.02640 327 -0.3604 0.00814 328 -0.3570 -0.00656 329 -0.3564 -0.00889 330 -0.3546 -0.01518 331 -0.3536 -0.01812 332 -0.3527 -0.02057 333 -0.3496 -0.02732 334 -0.3469 -0.03130 335 -0.3387 -0.03542 336 -0.3108 -0.01451 337 -0.3096 -0.01358 338 -0.3060 -0.01106 339 -0.1952 -0.00000 340 -0.1448 -0.00000 341 -0.1306 -0.00000 342 -0.1296 -0.00000 343 -0.1276 -0.00000 344 -0.1243 -0.00000 345 -0.1224 -0.00000 346 -0.1167 -0.00000 347 -0.1068 -0.00000 348 -0.1037 -0.00000 349 -0.1001 -0.00000 350 -0.0966 -0.00000 351 -0.0953 -0.00000 352 -0.0937 -0.00000 353 -0.0017 -0.00000 354 0.1706 -0.00000 355 0.1716 -0.00000 356 0.1730 -0.00000 357 0.2002 -0.00000 358 0.2012 -0.00000 359 0.2072 -0.00000 360 0.2367 -0.00000 361 0.5073 -0.00000 362 0.5421 -0.00000 363 0.5944 -0.00000 364 1.0418 0.00000 365 1.5169 0.00000 366 1.6567 0.00000 367 1.6576 0.00000 368 1.6594 0.00000 369 1.6599 0.00000 370 1.6613 0.00000 371 1.6631 0.00000 372 1.9431 0.00000 373 1.9752 0.00000 374 1.9924 0.00000 375 1.9977 0.00000 376 2.0055 0.00000 377 2.0115 0.00000 378 2.0244 0.00000 379 2.1106 0.00000 380 2.1554 0.00000 381 2.1854 0.00000 382 2.1887 0.00000 383 2.1998 0.00000 384 2.2042 0.00000 385 2.2600 0.00000 386 2.3062 0.00000 387 2.3355 0.00000 388 2.3440 0.00000 389 2.3493 0.00000 390 2.6736 0.00000 391 2.6765 0.00000 392 2.7048 0.00000 393 3.2758 0.00000 394 3.3134 0.00000 395 3.3158 0.00000 396 3.3356 0.00000 397 3.3554 0.00000 398 3.4065 0.00000 399 3.8394 0.00000 400 4.2247 0.00000 401 4.3014 0.00000 402 4.3366 0.00000 403 4.3458 0.00000 404 4.4232 0.00000 405 4.5313 0.00000 406 5.0340 0.00000 407 5.1133 0.00000 408 5.1336 0.00000 409 5.1798 0.00000 410 5.1990 0.00000 411 5.2234 0.00000 412 5.2335 0.00000 413 5.3136 0.00000 414 5.5814 0.00000 415 5.6033 0.00000 416 5.6496 0.00000 417 5.6876 0.00000 418 5.7071 0.00000 419 5.7398 0.00000 420 5.7930 0.00000 421 5.8576 0.00000 422 6.1414 0.00000 423 6.1857 0.00000 424 6.2000 0.00000 425 6.2210 0.00000 426 6.2618 0.00000 427 6.2892 0.00000 428 6.3558 0.00000 429 6.3846 0.00000 430 6.5996 0.00000 431 6.6788 0.00000 432 6.7443 0.00000 433 6.7571 0.00000 434 6.8607 0.00000 435 6.8876 0.00000 436 6.9409 0.00000 437 6.9653 0.00000 438 6.9741 0.00000 439 6.9833 0.00000 440 7.0020 0.00000 441 7.0576 0.00000 442 7.2157 0.00000 443 7.3036 0.00000 444 7.3164 0.00000 445 7.3724 0.00000 446 7.4284 0.00000 447 7.5319 0.00000 448 7.6074 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -22.8932 1.00000 2 -20.8437 1.00000 3 -20.4241 1.00000 4 -18.7361 1.00000 5 -11.8812 1.00000 6 -9.7786 1.00000 7 -9.0998 1.00000 8 -8.9364 1.00000 9 -8.4894 1.00000 10 -8.4880 1.00000 11 -8.4245 1.00000 12 -8.2195 1.00000 13 -7.7855 1.00000 14 -7.5996 1.00000 15 -7.5968 1.00000 16 -7.4686 1.00000 17 -7.3312 1.00000 18 -7.2855 1.00000 19 -7.2684 1.00000 20 -7.2600 1.00000 21 -7.2563 1.00000 22 -7.1266 1.00000 23 -7.0851 1.00000 24 -7.0786 1.00000 25 -7.0236 1.00000 26 -6.9240 1.00000 27 -6.9217 1.00000 28 -6.8900 1.00000 29 -6.8607 1.00000 30 -6.8563 1.00000 31 -6.7827 1.00000 32 -6.7525 1.00000 33 -6.7179 1.00000 34 -6.6642 1.00000 35 -6.6402 1.00000 36 -6.6297 1.00000 37 -6.5751 1.00000 38 -6.5300 1.00000 39 -6.5210 1.00000 40 -6.5086 1.00000 41 -6.4948 1.00000 42 -6.4801 1.00000 43 -6.3877 1.00000 44 -6.3792 1.00000 45 -6.3638 1.00000 46 -6.3238 1.00000 47 -6.2759 1.00000 48 -6.2687 1.00000 49 -6.2128 1.00000 50 -6.2104 1.00000 51 -6.1832 1.00000 52 -6.1776 1.00000 53 -6.1620 1.00000 54 -6.1592 1.00000 55 -6.1368 1.00000 56 -6.1329 1.00000 57 -6.1177 1.00000 58 -6.1135 1.00000 59 -6.1096 1.00000 60 -6.1068 1.00000 61 -6.1046 1.00000 62 -6.0984 1.00000 63 -6.0240 1.00000 64 -6.0188 1.00000 65 -5.9791 1.00000 66 -5.9490 1.00000 67 -5.9384 1.00000 68 -5.8844 1.00000 69 -5.8524 1.00000 70 -5.8384 1.00000 71 -5.7755 1.00000 72 -5.7689 1.00000 73 -5.7652 1.00000 74 -5.7535 1.00000 75 -5.6910 1.00000 76 -5.6885 1.00000 77 -5.5727 1.00000 78 -5.5679 1.00000 79 -5.4592 1.00000 80 -5.4553 1.00000 81 -5.4107 1.00000 82 -5.3993 1.00000 83 -5.3886 1.00000 84 -5.3512 1.00000 85 -5.3382 1.00000 86 -5.3124 1.00000 87 -5.2411 1.00000 88 -5.2318 1.00000 89 -5.2229 1.00000 90 -5.2195 1.00000 91 -5.1747 1.00000 92 -5.1708 1.00000 93 -5.1551 1.00000 94 -5.1474 1.00000 95 -5.1111 1.00000 96 -5.0546 1.00000 97 -5.0514 1.00000 98 -4.9933 1.00000 99 -4.9906 1.00000 100 -4.9475 1.00000 101 -4.9404 1.00000 102 -4.9173 1.00000 103 -4.9129 1.00000 104 -4.9069 1.00000 105 -4.8768 1.00000 106 -4.8718 1.00000 107 -4.7922 1.00000 108 -4.7870 1.00000 109 -4.7717 1.00000 110 -4.7584 1.00000 111 -4.7233 1.00000 112 -4.7196 1.00000 113 -4.6843 1.00000 114 -4.6695 1.00000 115 -4.6586 1.00000 116 -4.6322 1.00000 117 -4.5409 1.00000 118 -4.5315 1.00000 119 -4.5251 1.00000 120 -4.4890 1.00000 121 -4.4839 1.00000 122 -4.4201 1.00000 123 -4.4085 1.00000 124 -4.3519 1.00000 125 -4.3287 1.00000 126 -4.3192 1.00000 127 -4.3166 1.00000 128 -4.3093 1.00000 129 -4.2911 1.00000 130 -4.2398 1.00000 131 -4.2197 1.00000 132 -4.2171 1.00000 133 -4.2112 1.00000 134 -4.2001 1.00000 135 -4.1625 1.00000 136 -4.1546 1.00000 137 -4.1485 1.00000 138 -4.1373 1.00000 139 -4.1222 1.00000 140 -4.0982 1.00000 141 -4.0895 1.00000 142 -4.0643 1.00000 143 -4.0550 1.00000 144 -4.0276 1.00000 145 -3.9578 1.00000 146 -3.9315 1.00000 147 -3.9196 1.00000 148 -3.9108 1.00000 149 -3.9045 1.00000 150 -3.9008 1.00000 151 -3.8886 1.00000 152 -3.8738 1.00000 153 -3.8376 1.00000 154 -3.8291 1.00000 155 -3.8093 1.00000 156 -3.7843 1.00000 157 -3.7793 1.00000 158 -3.7606 1.00000 159 -3.7509 1.00000 160 -3.7199 1.00000 161 -3.7098 1.00000 162 -3.7043 1.00000 163 -3.6988 1.00000 164 -3.6948 1.00000 165 -3.6850 1.00000 166 -3.6555 1.00000 167 -3.6505 1.00000 168 -3.6385 1.00000 169 -3.5916 1.00000 170 -3.5858 1.00000 171 -3.5697 1.00000 172 -3.5651 1.00000 173 -3.5592 1.00000 174 -3.5416 1.00000 175 -3.5303 1.00000 176 -3.5214 1.00000 177 -3.5143 1.00000 178 -3.5069 1.00000 179 -3.4893 1.00000 180 -3.4487 1.00000 181 -3.4243 1.00000 182 -3.4130 1.00000 183 -3.4000 1.00000 184 -3.3897 1.00000 185 -3.3854 1.00000 186 -3.3776 1.00000 187 -3.3656 1.00000 188 -3.3552 1.00000 189 -3.3533 1.00000 190 -3.3467 1.00000 191 -3.3392 1.00000 192 -3.3222 1.00000 193 -3.3188 1.00000 194 -3.3078 1.00000 195 -3.3016 1.00000 196 -3.2423 1.00000 197 -3.2192 1.00000 198 -3.1641 1.00000 199 -3.1415 1.00000 200 -3.1131 1.00000 201 -3.0625 1.00000 202 -3.0572 1.00000 203 -3.0468 1.00000 204 -3.0397 1.00000 205 -3.0306 1.00000 206 -2.9933 1.00000 207 -2.9378 1.00000 208 -2.9259 1.00000 209 -2.9238 1.00000 210 -2.9212 1.00000 211 -2.8946 1.00000 212 -2.7836 1.00000 213 -2.7645 1.00000 214 -2.7591 1.00000 215 -2.7538 1.00000 216 -2.7343 1.00000 217 -2.7139 1.00000 218 -2.6489 1.00000 219 -2.6316 1.00000 220 -2.5917 1.00000 221 -2.5850 1.00000 222 -2.5825 1.00000 223 -2.5772 1.00000 224 -2.5744 1.00000 225 -2.5720 1.00000 226 -2.5695 1.00000 227 -2.5646 1.00000 228 -2.5548 1.00000 229 -2.5369 1.00000 230 -2.5246 1.00000 231 -2.5104 1.00000 232 -2.4924 1.00000 233 -2.4798 1.00000 234 -2.4663 1.00000 235 -2.4509 1.00000 236 -2.3821 1.00000 237 -2.3797 1.00000 238 -2.3706 1.00000 239 -2.3526 1.00000 240 -2.3238 1.00000 241 -2.3034 1.00000 242 -2.2866 1.00000 243 -2.2339 1.00000 244 -2.1968 1.00000 245 -2.1743 1.00000 246 -2.1545 1.00000 247 -2.1365 1.00000 248 -2.1189 1.00000 249 -2.1004 1.00000 250 -2.0900 1.00000 251 -2.0060 1.00000 252 -1.9975 1.00000 253 -1.9880 1.00000 254 -1.9521 1.00000 255 -1.9201 1.00000 256 -1.9167 1.00000 257 -1.8636 1.00000 258 -1.8003 1.00000 259 -1.7982 1.00000 260 -1.7873 1.00000 261 -1.7785 1.00000 262 -1.7646 1.00000 263 -1.7565 1.00000 264 -1.7275 1.00000 265 -1.7202 1.00000 266 -1.6674 1.00000 267 -1.6291 1.00000 268 -1.6076 1.00000 269 -1.6005 1.00000 270 -1.5970 1.00000 271 -1.5862 1.00000 272 -1.5834 1.00000 273 -1.5409 1.00000 274 -1.5213 1.00000 275 -1.5144 1.00000 276 -1.5074 1.00000 277 -1.5048 1.00000 278 -1.4982 1.00000 279 -1.4921 1.00000 280 -1.4696 1.00000 281 -1.4665 1.00000 282 -1.4586 1.00000 283 -1.4220 1.00000 284 -1.4118 1.00000 285 -1.3848 1.00000 286 -1.3727 1.00000 287 -1.3467 1.00000 288 -1.3342 1.00000 289 -1.3126 1.00000 290 -1.3060 1.00000 291 -1.2540 1.00000 292 -1.2475 1.00000 293 -1.2465 1.00000 294 -1.2381 1.00000 295 -1.2212 1.00000 296 -1.1854 1.00000 297 -1.0864 1.00000 298 -1.0756 1.00000 299 -1.0571 1.00000 300 -1.0286 1.00000 301 -1.0200 1.00000 302 -1.0147 1.00000 303 -0.9881 1.00000 304 -0.9650 1.00000 305 -0.9530 1.00000 306 -0.9084 1.00000 307 -0.9040 1.00000 308 -0.8857 1.00000 309 -0.8479 1.00000 310 -0.8360 1.00000 311 -0.8344 1.00000 312 -0.8171 1.00000 313 -0.7833 1.00000 314 -0.7766 1.00000 315 -0.7687 1.00000 316 -0.7632 1.00000 317 -0.7233 1.00000 318 -0.7112 1.00000 319 -0.7072 1.00000 320 -0.6909 1.00000 321 -0.6553 1.00000 322 -0.6327 1.00000 323 -0.6178 1.00000 324 -0.6061 1.00000 325 -0.5899 1.00000 326 -0.5845 1.00000 327 -0.5799 1.00000 328 -0.5777 1.00000 329 -0.5634 1.00002 330 -0.5364 1.00042 331 -0.5336 1.00055 332 -0.5274 1.00099 333 -0.5237 1.00138 334 -0.5105 1.00403 335 -0.5045 1.00620 336 -0.4741 1.02903 337 -0.4135 0.70937 338 -0.3948 0.40069 339 -0.3890 0.30817 340 -0.3852 0.25026 341 -0.3353 -0.03451 342 -0.3292 -0.03061 343 -0.3260 -0.02792 344 -0.3230 -0.02516 345 -0.3157 -0.01850 346 -0.3148 -0.01772 347 -0.2927 -0.00460 348 -0.2908 -0.00399 349 -0.1558 -0.00000 350 -0.1470 -0.00000 351 -0.1356 -0.00000 352 -0.0956 -0.00000 353 -0.0933 -0.00000 354 -0.0701 -0.00000 355 -0.0659 -0.00000 356 -0.0592 -0.00000 357 0.1129 -0.00000 358 0.2507 -0.00000 359 0.2682 -0.00000 360 0.2700 -0.00000 361 0.3745 -0.00000 362 0.3980 -0.00000 363 0.4459 -0.00000 364 0.4524 -0.00000 365 0.5222 -0.00000 366 0.8317 -0.00000 367 1.1340 0.00000 368 1.2033 0.00000 369 1.2389 0.00000 370 1.3015 0.00000 371 1.4180 0.00000 372 1.4856 0.00000 373 1.5144 0.00000 374 1.5743 0.00000 375 1.5777 0.00000 376 1.6500 0.00000 377 1.7311 0.00000 378 1.8902 0.00000 379 1.9014 0.00000 380 1.9582 0.00000 381 2.0809 0.00000 382 2.1235 0.00000 383 2.5665 0.00000 384 2.6008 0.00000 385 2.6095 0.00000 386 2.6690 0.00000 387 2.8363 0.00000 388 2.9478 0.00000 389 3.1209 0.00000 390 3.1263 0.00000 391 3.1684 0.00000 392 3.1929 0.00000 393 3.5637 0.00000 394 3.6550 0.00000 395 3.7469 0.00000 396 3.8194 0.00000 397 3.8938 0.00000 398 3.9057 0.00000 399 3.9386 0.00000 400 4.0275 0.00000 401 4.0841 0.00000 402 4.1067 0.00000 403 4.8502 0.00000 404 4.8574 0.00000 405 5.0184 0.00000 406 5.0557 0.00000 407 5.0905 0.00000 408 5.2318 0.00000 409 5.2564 0.00000 410 5.2871 0.00000 411 5.3244 0.00000 412 5.3655 0.00000 413 5.5305 0.00000 414 5.5645 0.00000 415 5.6172 0.00000 416 5.6721 0.00000 417 5.7451 0.00000 418 5.7744 0.00000 419 5.7876 0.00000 420 5.7936 0.00000 421 5.8028 0.00000 422 5.8342 0.00000 423 5.8620 0.00000 424 5.9102 0.00000 425 5.9251 0.00000 426 6.0160 0.00000 427 6.1013 0.00000 428 6.2802 0.00000 429 6.3938 0.00000 430 6.4136 0.00000 431 6.4570 0.00000 432 6.4870 0.00000 433 6.5344 0.00000 434 6.5739 0.00000 435 6.5947 0.00000 436 6.6192 0.00000 437 6.6361 0.00000 438 6.6760 0.00000 439 6.7418 0.00000 440 6.7525 0.00000 441 6.7714 0.00000 442 6.8725 0.00000 443 6.9784 0.00000 444 7.0686 0.00000 445 7.1006 0.00000 446 7.2075 0.00000 447 7.2890 0.00000 448 7.4078 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.8932 1.00000 2 -20.8437 1.00000 3 -20.4242 1.00000 4 -18.7361 1.00000 5 -11.8811 1.00000 6 -9.7786 1.00000 7 -9.0993 1.00000 8 -8.9369 1.00000 9 -8.4927 1.00000 10 -8.4865 1.00000 11 -8.4231 1.00000 12 -8.2181 1.00000 13 -7.7889 1.00000 14 -7.6004 1.00000 15 -7.5967 1.00000 16 -7.4683 1.00000 17 -7.3295 1.00000 18 -7.2831 1.00000 19 -7.2646 1.00000 20 -7.2606 1.00000 21 -7.2560 1.00000 22 -7.1329 1.00000 23 -7.0853 1.00000 24 -7.0754 1.00000 25 -7.0237 1.00000 26 -6.9242 1.00000 27 -6.9215 1.00000 28 -6.8907 1.00000 29 -6.8613 1.00000 30 -6.8566 1.00000 31 -6.7806 1.00000 32 -6.7535 1.00000 33 -6.7184 1.00000 34 -6.6633 1.00000 35 -6.6398 1.00000 36 -6.6292 1.00000 37 -6.5756 1.00000 38 -6.5268 1.00000 39 -6.5204 1.00000 40 -6.5094 1.00000 41 -6.4956 1.00000 42 -6.4830 1.00000 43 -6.3898 1.00000 44 -6.3795 1.00000 45 -6.3626 1.00000 46 -6.3212 1.00000 47 -6.2768 1.00000 48 -6.2698 1.00000 49 -6.2127 1.00000 50 -6.2086 1.00000 51 -6.1826 1.00000 52 -6.1789 1.00000 53 -6.1629 1.00000 54 -6.1593 1.00000 55 -6.1383 1.00000 56 -6.1270 1.00000 57 -6.1173 1.00000 58 -6.1151 1.00000 59 -6.1101 1.00000 60 -6.1075 1.00000 61 -6.1054 1.00000 62 -6.0981 1.00000 63 -6.0280 1.00000 64 -6.0196 1.00000 65 -5.9791 1.00000 66 -5.9495 1.00000 67 -5.9390 1.00000 68 -5.8833 1.00000 69 -5.8512 1.00000 70 -5.8397 1.00000 71 -5.7749 1.00000 72 -5.7680 1.00000 73 -5.7655 1.00000 74 -5.7546 1.00000 75 -5.6925 1.00000 76 -5.6870 1.00000 77 -5.5723 1.00000 78 -5.5692 1.00000 79 -5.4692 1.00000 80 -5.4567 1.00000 81 -5.4051 1.00000 82 -5.3999 1.00000 83 -5.3852 1.00000 84 -5.3501 1.00000 85 -5.3438 1.00000 86 -5.3043 1.00000 87 -5.2416 1.00000 88 -5.2354 1.00000 89 -5.2233 1.00000 90 -5.2225 1.00000 91 -5.1746 1.00000 92 -5.1701 1.00000 93 -5.1536 1.00000 94 -5.1451 1.00000 95 -5.1110 1.00000 96 -5.0555 1.00000 97 -5.0537 1.00000 98 -4.9958 1.00000 99 -4.9910 1.00000 100 -4.9498 1.00000 101 -4.9373 1.00000 102 -4.9158 1.00000 103 -4.9095 1.00000 104 -4.9072 1.00000 105 -4.8774 1.00000 106 -4.8689 1.00000 107 -4.7909 1.00000 108 -4.7834 1.00000 109 -4.7611 1.00000 110 -4.7541 1.00000 111 -4.7383 1.00000 112 -4.7235 1.00000 113 -4.6901 1.00000 114 -4.6686 1.00000 115 -4.6633 1.00000 116 -4.6302 1.00000 117 -4.5341 1.00000 118 -4.5309 1.00000 119 -4.5215 1.00000 120 -4.4892 1.00000 121 -4.4835 1.00000 122 -4.4239 1.00000 123 -4.4179 1.00000 124 -4.3524 1.00000 125 -4.3279 1.00000 126 -4.3219 1.00000 127 -4.3184 1.00000 128 -4.2938 1.00000 129 -4.2907 1.00000 130 -4.2316 1.00000 131 -4.2234 1.00000 132 -4.2167 1.00000 133 -4.2129 1.00000 134 -4.2002 1.00000 135 -4.1797 1.00000 136 -4.1556 1.00000 137 -4.1470 1.00000 138 -4.1356 1.00000 139 -4.1263 1.00000 140 -4.0956 1.00000 141 -4.0904 1.00000 142 -4.0661 1.00000 143 -4.0428 1.00000 144 -4.0210 1.00000 145 -3.9576 1.00000 146 -3.9247 1.00000 147 -3.9160 1.00000 148 -3.9116 1.00000 149 -3.9084 1.00000 150 -3.9005 1.00000 151 -3.8832 1.00000 152 -3.8657 1.00000 153 -3.8289 1.00000 154 -3.8202 1.00000 155 -3.8085 1.00000 156 -3.7842 1.00000 157 -3.7790 1.00000 158 -3.7602 1.00000 159 -3.7546 1.00000 160 -3.7209 1.00000 161 -3.7124 1.00000 162 -3.7053 1.00000 163 -3.6985 1.00000 164 -3.6942 1.00000 165 -3.6739 1.00000 166 -3.6595 1.00000 167 -3.6509 1.00000 168 -3.6451 1.00000 169 -3.5967 1.00000 170 -3.5766 1.00000 171 -3.5683 1.00000 172 -3.5616 1.00000 173 -3.5581 1.00000 174 -3.5493 1.00000 175 -3.5283 1.00000 176 -3.5218 1.00000 177 -3.5145 1.00000 178 -3.5092 1.00000 179 -3.4922 1.00000 180 -3.4501 1.00000 181 -3.4262 1.00000 182 -3.4126 1.00000 183 -3.4014 1.00000 184 -3.3918 1.00000 185 -3.3858 1.00000 186 -3.3745 1.00000 187 -3.3660 1.00000 188 -3.3541 1.00000 189 -3.3508 1.00000 190 -3.3481 1.00000 191 -3.3378 1.00000 192 -3.3232 1.00000 193 -3.3172 1.00000 194 -3.3126 1.00000 195 -3.2967 1.00000 196 -3.2471 1.00000 197 -3.2378 1.00000 198 -3.1546 1.00000 199 -3.1374 1.00000 200 -3.1297 1.00000 201 -3.0713 1.00000 202 -3.0542 1.00000 203 -3.0504 1.00000 204 -3.0385 1.00000 205 -3.0364 1.00000 206 -2.9877 1.00000 207 -2.9420 1.00000 208 -2.9302 1.00000 209 -2.9260 1.00000 210 -2.9225 1.00000 211 -2.8721 1.00000 212 -2.7808 1.00000 213 -2.7631 1.00000 214 -2.7568 1.00000 215 -2.7534 1.00000 216 -2.7405 1.00000 217 -2.7185 1.00000 218 -2.6738 1.00000 219 -2.6332 1.00000 220 -2.5909 1.00000 221 -2.5870 1.00000 222 -2.5834 1.00000 223 -2.5778 1.00000 224 -2.5756 1.00000 225 -2.5717 1.00000 226 -2.5694 1.00000 227 -2.5665 1.00000 228 -2.5637 1.00000 229 -2.5336 1.00000 230 -2.5242 1.00000 231 -2.5096 1.00000 232 -2.4858 1.00000 233 -2.4796 1.00000 234 -2.4711 1.00000 235 -2.4459 1.00000 236 -2.3818 1.00000 237 -2.3782 1.00000 238 -2.3718 1.00000 239 -2.3648 1.00000 240 -2.3140 1.00000 241 -2.3002 1.00000 242 -2.2806 1.00000 243 -2.2061 1.00000 244 -2.1939 1.00000 245 -2.1781 1.00000 246 -2.1560 1.00000 247 -2.1363 1.00000 248 -2.1201 1.00000 249 -2.1013 1.00000 250 -2.0840 1.00000 251 -2.0086 1.00000 252 -2.0034 1.00000 253 -1.9956 1.00000 254 -1.9678 1.00000 255 -1.9179 1.00000 256 -1.9149 1.00000 257 -1.8516 1.00000 258 -1.8038 1.00000 259 -1.7978 1.00000 260 -1.7875 1.00000 261 -1.7782 1.00000 262 -1.7695 1.00000 263 -1.7575 1.00000 264 -1.7306 1.00000 265 -1.7218 1.00000 266 -1.6683 1.00000 267 -1.6200 1.00000 268 -1.6064 1.00000 269 -1.5999 1.00000 270 -1.5914 1.00000 271 -1.5875 1.00000 272 -1.5735 1.00000 273 -1.5405 1.00000 274 -1.5329 1.00000 275 -1.5164 1.00000 276 -1.5079 1.00000 277 -1.5053 1.00000 278 -1.4987 1.00000 279 -1.4914 1.00000 280 -1.4689 1.00000 281 -1.4663 1.00000 282 -1.4589 1.00000 283 -1.4317 1.00000 284 -1.4099 1.00000 285 -1.3925 1.00000 286 -1.3774 1.00000 287 -1.3491 1.00000 288 -1.3257 1.00000 289 -1.3122 1.00000 290 -1.3018 1.00000 291 -1.2561 1.00000 292 -1.2477 1.00000 293 -1.2460 1.00000 294 -1.2337 1.00000 295 -1.2216 1.00000 296 -1.1952 1.00000 297 -1.0965 1.00000 298 -1.0774 1.00000 299 -1.0581 1.00000 300 -1.0294 1.00000 301 -1.0176 1.00000 302 -1.0161 1.00000 303 -0.9794 1.00000 304 -0.9680 1.00000 305 -0.9430 1.00000 306 -0.9094 1.00000 307 -0.9043 1.00000 308 -0.8858 1.00000 309 -0.8499 1.00000 310 -0.8372 1.00000 311 -0.8333 1.00000 312 -0.8100 1.00000 313 -0.7838 1.00000 314 -0.7788 1.00000 315 -0.7673 1.00000 316 -0.7572 1.00000 317 -0.7207 1.00000 318 -0.7123 1.00000 319 -0.7072 1.00000 320 -0.6892 1.00000 321 -0.6554 1.00000 322 -0.6364 1.00000 323 -0.6173 1.00000 324 -0.6123 1.00000 325 -0.5865 1.00000 326 -0.5831 1.00000 327 -0.5793 1.00000 328 -0.5779 1.00000 329 -0.5610 1.00003 330 -0.5377 1.00037 331 -0.5324 1.00063 332 -0.5273 1.00100 333 -0.5250 1.00124 334 -0.5078 1.00492 335 -0.5028 1.00697 336 -0.4637 1.03529 337 -0.4135 0.70852 338 -0.3939 0.38612 339 -0.3884 0.29811 340 -0.3832 0.22330 341 -0.3355 -0.03459 342 -0.3301 -0.03133 343 -0.3264 -0.02827 344 -0.3229 -0.02509 345 -0.3198 -0.02217 346 -0.3151 -0.01805 347 -0.2928 -0.00465 348 -0.2902 -0.00381 349 -0.1709 -0.00000 350 -0.1390 -0.00000 351 -0.1340 -0.00000 352 -0.0951 -0.00000 353 -0.0904 -0.00000 354 -0.0694 -0.00000 355 -0.0608 -0.00000 356 -0.0586 -0.00000 357 0.1182 -0.00000 358 0.2511 -0.00000 359 0.2671 -0.00000 360 0.2695 -0.00000 361 0.3502 -0.00000 362 0.4131 -0.00000 363 0.4427 -0.00000 364 0.4639 -0.00000 365 0.5263 -0.00000 366 0.8190 -0.00000 367 1.1445 0.00000 368 1.2100 0.00000 369 1.2196 0.00000 370 1.3311 0.00000 371 1.3954 0.00000 372 1.4733 0.00000 373 1.5484 0.00000 374 1.5724 0.00000 375 1.5785 0.00000 376 1.6143 0.00000 377 1.7691 0.00000 378 1.8740 0.00000 379 1.9072 0.00000 380 1.9494 0.00000 381 2.0895 0.00000 382 2.1074 0.00000 383 2.5753 0.00000 384 2.5949 0.00000 385 2.6156 0.00000 386 2.6602 0.00000 387 2.8599 0.00000 388 2.9207 0.00000 389 3.1205 0.00000 390 3.1237 0.00000 391 3.1646 0.00000 392 3.1954 0.00000 393 3.5892 0.00000 394 3.6256 0.00000 395 3.7523 0.00000 396 3.8201 0.00000 397 3.8756 0.00000 398 3.9130 0.00000 399 3.9354 0.00000 400 4.0467 0.00000 401 4.0703 0.00000 402 4.1144 0.00000 403 4.8505 0.00000 404 4.8576 0.00000 405 5.0231 0.00000 406 5.0663 0.00000 407 5.1034 0.00000 408 5.2375 0.00000 409 5.2577 0.00000 410 5.2802 0.00000 411 5.3320 0.00000 412 5.4004 0.00000 413 5.5438 0.00000 414 5.5677 0.00000 415 5.5739 0.00000 416 5.6784 0.00000 417 5.7401 0.00000 418 5.7785 0.00000 419 5.7871 0.00000 420 5.7954 0.00000 421 5.8068 0.00000 422 5.8282 0.00000 423 5.8761 0.00000 424 5.9142 0.00000 425 5.9243 0.00000 426 6.0156 0.00000 427 6.0740 0.00000 428 6.2645 0.00000 429 6.3767 0.00000 430 6.4373 0.00000 431 6.4579 0.00000 432 6.4696 0.00000 433 6.5115 0.00000 434 6.5617 0.00000 435 6.5883 0.00000 436 6.6122 0.00000 437 6.6342 0.00000 438 6.6634 0.00000 439 6.7410 0.00000 440 6.7536 0.00000 441 6.7765 0.00000 442 6.8361 0.00000 443 6.9328 0.00000 444 7.0606 0.00000 445 7.1506 0.00000 446 7.1938 0.00000 447 7.3133 0.00000 448 7.4079 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -22.8932 1.00000 2 -20.8437 1.00000 3 -20.4242 1.00000 4 -18.7361 1.00000 5 -11.8812 1.00000 6 -9.7788 1.00000 7 -9.1009 1.00000 8 -8.9359 1.00000 9 -8.4893 1.00000 10 -8.4867 1.00000 11 -8.4240 1.00000 12 -8.2198 1.00000 13 -7.7867 1.00000 14 -7.5979 1.00000 15 -7.5962 1.00000 16 -7.4729 1.00000 17 -7.3273 1.00000 18 -7.2852 1.00000 19 -7.2728 1.00000 20 -7.2609 1.00000 21 -7.2570 1.00000 22 -7.1308 1.00000 23 -7.0807 1.00000 24 -7.0773 1.00000 25 -7.0239 1.00000 26 -6.9242 1.00000 27 -6.9210 1.00000 28 -6.8881 1.00000 29 -6.8572 1.00000 30 -6.8557 1.00000 31 -6.7827 1.00000 32 -6.7545 1.00000 33 -6.7202 1.00000 34 -6.6650 1.00000 35 -6.6408 1.00000 36 -6.6312 1.00000 37 -6.5711 1.00000 38 -6.5311 1.00000 39 -6.5215 1.00000 40 -6.5092 1.00000 41 -6.4973 1.00000 42 -6.4758 1.00000 43 -6.3896 1.00000 44 -6.3796 1.00000 45 -6.3630 1.00000 46 -6.3240 1.00000 47 -6.2731 1.00000 48 -6.2712 1.00000 49 -6.2090 1.00000 50 -6.2073 1.00000 51 -6.1805 1.00000 52 -6.1788 1.00000 53 -6.1634 1.00000 54 -6.1577 1.00000 55 -6.1371 1.00000 56 -6.1262 1.00000 57 -6.1165 1.00000 58 -6.1134 1.00000 59 -6.1114 1.00000 60 -6.1065 1.00000 61 -6.1030 1.00000 62 -6.1009 1.00000 63 -6.0274 1.00000 64 -6.0226 1.00000 65 -5.9838 1.00000 66 -5.9482 1.00000 67 -5.9358 1.00000 68 -5.8844 1.00000 69 -5.8498 1.00000 70 -5.8382 1.00000 71 -5.7728 1.00000 72 -5.7672 1.00000 73 -5.7661 1.00000 74 -5.7544 1.00000 75 -5.6947 1.00000 76 -5.6907 1.00000 77 -5.5717 1.00000 78 -5.5683 1.00000 79 -5.4660 1.00000 80 -5.4551 1.00000 81 -5.4193 1.00000 82 -5.4019 1.00000 83 -5.3769 1.00000 84 -5.3461 1.00000 85 -5.3412 1.00000 86 -5.3152 1.00000 87 -5.2412 1.00000 88 -5.2359 1.00000 89 -5.2264 1.00000 90 -5.2092 1.00000 91 -5.1769 1.00000 92 -5.1696 1.00000 93 -5.1519 1.00000 94 -5.1451 1.00000 95 -5.1180 1.00000 96 -5.0580 1.00000 97 -5.0492 1.00000 98 -4.9965 1.00000 99 -4.9880 1.00000 100 -4.9471 1.00000 101 -4.9417 1.00000 102 -4.9157 1.00000 103 -4.9089 1.00000 104 -4.9063 1.00000 105 -4.8812 1.00000 106 -4.8732 1.00000 107 -4.7901 1.00000 108 -4.7849 1.00000 109 -4.7652 1.00000 110 -4.7586 1.00000 111 -4.7334 1.00000 112 -4.7215 1.00000 113 -4.6887 1.00000 114 -4.6677 1.00000 115 -4.6613 1.00000 116 -4.6291 1.00000 117 -4.5441 1.00000 118 -4.5330 1.00000 119 -4.5273 1.00000 120 -4.4879 1.00000 121 -4.4811 1.00000 122 -4.4159 1.00000 123 -4.4081 1.00000 124 -4.3483 1.00000 125 -4.3290 1.00000 126 -4.3171 1.00000 127 -4.3147 1.00000 128 -4.2935 1.00000 129 -4.2872 1.00000 130 -4.2383 1.00000 131 -4.2174 1.00000 132 -4.2123 1.00000 133 -4.2072 1.00000 134 -4.2026 1.00000 135 -4.1745 1.00000 136 -4.1524 1.00000 137 -4.1483 1.00000 138 -4.1409 1.00000 139 -4.1291 1.00000 140 -4.0995 1.00000 141 -4.0964 1.00000 142 -4.0698 1.00000 143 -4.0413 1.00000 144 -4.0305 1.00000 145 -3.9500 1.00000 146 -3.9258 1.00000 147 -3.9148 1.00000 148 -3.9092 1.00000 149 -3.9027 1.00000 150 -3.9009 1.00000 151 -3.8840 1.00000 152 -3.8616 1.00000 153 -3.8277 1.00000 154 -3.8208 1.00000 155 -3.8098 1.00000 156 -3.7891 1.00000 157 -3.7867 1.00000 158 -3.7599 1.00000 159 -3.7518 1.00000 160 -3.7278 1.00000 161 -3.7133 1.00000 162 -3.7073 1.00000 163 -3.7035 1.00000 164 -3.6953 1.00000 165 -3.6825 1.00000 166 -3.6690 1.00000 167 -3.6543 1.00000 168 -3.6503 1.00000 169 -3.5971 1.00000 170 -3.5863 1.00000 171 -3.5755 1.00000 172 -3.5675 1.00000 173 -3.5552 1.00000 174 -3.5468 1.00000 175 -3.5372 1.00000 176 -3.5246 1.00000 177 -3.5182 1.00000 178 -3.5089 1.00000 179 -3.4961 1.00000 180 -3.4473 1.00000 181 -3.4269 1.00000 182 -3.4149 1.00000 183 -3.3961 1.00000 184 -3.3888 1.00000 185 -3.3847 1.00000 186 -3.3724 1.00000 187 -3.3565 1.00000 188 -3.3558 1.00000 189 -3.3492 1.00000 190 -3.3303 1.00000 191 -3.3256 1.00000 192 -3.3228 1.00000 193 -3.3192 1.00000 194 -3.3110 1.00000 195 -3.2952 1.00000 196 -3.2474 1.00000 197 -3.2336 1.00000 198 -3.1527 1.00000 199 -3.1414 1.00000 200 -3.1281 1.00000 201 -3.0635 1.00000 202 -3.0561 1.00000 203 -3.0514 1.00000 204 -3.0382 1.00000 205 -3.0331 1.00000 206 -2.9900 1.00000 207 -2.9409 1.00000 208 -2.9344 1.00000 209 -2.9275 1.00000 210 -2.9260 1.00000 211 -2.8667 1.00000 212 -2.8006 1.00000 213 -2.7615 1.00000 214 -2.7586 1.00000 215 -2.7532 1.00000 216 -2.7445 1.00000 217 -2.7037 1.00000 218 -2.6831 1.00000 219 -2.6304 1.00000 220 -2.5935 1.00000 221 -2.5858 1.00000 222 -2.5798 1.00000 223 -2.5761 1.00000 224 -2.5743 1.00000 225 -2.5725 1.00000 226 -2.5684 1.00000 227 -2.5668 1.00000 228 -2.5601 1.00000 229 -2.5300 1.00000 230 -2.5248 1.00000 231 -2.5095 1.00000 232 -2.4865 1.00000 233 -2.4808 1.00000 234 -2.4648 1.00000 235 -2.4462 1.00000 236 -2.3811 1.00000 237 -2.3772 1.00000 238 -2.3756 1.00000 239 -2.3540 1.00000 240 -2.3169 1.00000 241 -2.2987 1.00000 242 -2.2841 1.00000 243 -2.2047 1.00000 244 -2.1966 1.00000 245 -2.1789 1.00000 246 -2.1515 1.00000 247 -2.1229 1.00000 248 -2.1182 1.00000 249 -2.1121 1.00000 250 -2.0863 1.00000 251 -2.0062 1.00000 252 -2.0038 1.00000 253 -1.9974 1.00000 254 -1.9688 1.00000 255 -1.9173 1.00000 256 -1.9121 1.00000 257 -1.8494 1.00000 258 -1.8085 1.00000 259 -1.8031 1.00000 260 -1.7876 1.00000 261 -1.7794 1.00000 262 -1.7690 1.00000 263 -1.7584 1.00000 264 -1.7368 1.00000 265 -1.7221 1.00000 266 -1.6578 1.00000 267 -1.6130 1.00000 268 -1.6085 1.00000 269 -1.6014 1.00000 270 -1.5943 1.00000 271 -1.5925 1.00000 272 -1.5813 1.00000 273 -1.5390 1.00000 274 -1.5285 1.00000 275 -1.5143 1.00000 276 -1.5053 1.00000 277 -1.5027 1.00000 278 -1.4967 1.00000 279 -1.4902 1.00000 280 -1.4691 1.00000 281 -1.4651 1.00000 282 -1.4581 1.00000 283 -1.4299 1.00000 284 -1.4101 1.00000 285 -1.3898 1.00000 286 -1.3728 1.00000 287 -1.3495 1.00000 288 -1.3353 1.00000 289 -1.3115 1.00000 290 -1.3064 1.00000 291 -1.2544 1.00000 292 -1.2455 1.00000 293 -1.2432 1.00000 294 -1.2311 1.00000 295 -1.2211 1.00000 296 -1.1918 1.00000 297 -1.0990 1.00000 298 -1.0717 1.00000 299 -1.0668 1.00000 300 -1.0322 1.00000 301 -1.0202 1.00000 302 -1.0173 1.00000 303 -0.9698 1.00000 304 -0.9640 1.00000 305 -0.9509 1.00000 306 -0.9087 1.00000 307 -0.9039 1.00000 308 -0.8853 1.00000 309 -0.8560 1.00000 310 -0.8369 1.00000 311 -0.8330 1.00000 312 -0.8085 1.00000 313 -0.7855 1.00000 314 -0.7837 1.00000 315 -0.7687 1.00000 316 -0.7666 1.00000 317 -0.7179 1.00000 318 -0.7117 1.00000 319 -0.7106 1.00000 320 -0.6891 1.00000 321 -0.6563 1.00000 322 -0.6322 1.00000 323 -0.6159 1.00000 324 -0.6065 1.00000 325 -0.5916 1.00000 326 -0.5860 1.00000 327 -0.5830 1.00000 328 -0.5755 1.00000 329 -0.5630 1.00002 330 -0.5374 1.00038 331 -0.5294 1.00083 332 -0.5264 1.00109 333 -0.5229 1.00149 334 -0.5144 1.00301 335 -0.4997 1.00856 336 -0.4708 1.03168 337 -0.4073 0.61085 338 -0.3934 0.37701 339 -0.3842 0.23607 340 -0.3790 0.16803 341 -0.3316 -0.03238 342 -0.3243 -0.02635 343 -0.3224 -0.02463 344 -0.3201 -0.02247 345 -0.3134 -0.01655 346 -0.3117 -0.01518 347 -0.2915 -0.00422 348 -0.2901 -0.00380 349 -0.1610 -0.00000 350 -0.1361 -0.00000 351 -0.1211 -0.00000 352 -0.1042 -0.00000 353 -0.1000 -0.00000 354 -0.0757 -0.00000 355 -0.0697 -0.00000 356 -0.0594 -0.00000 357 0.1119 -0.00000 358 0.2591 -0.00000 359 0.2681 -0.00000 360 0.2702 -0.00000 361 0.3427 -0.00000 362 0.4100 -0.00000 363 0.4420 -0.00000 364 0.4605 -0.00000 365 0.5262 -0.00000 366 0.8276 -0.00000 367 1.1436 0.00000 368 1.2090 0.00000 369 1.2156 0.00000 370 1.3259 0.00000 371 1.4253 0.00000 372 1.4887 0.00000 373 1.5326 0.00000 374 1.5708 0.00000 375 1.5767 0.00000 376 1.5990 0.00000 377 1.7670 0.00000 378 1.8873 0.00000 379 1.9009 0.00000 380 1.9491 0.00000 381 2.0816 0.00000 382 2.1041 0.00000 383 2.5748 0.00000 384 2.5928 0.00000 385 2.6143 0.00000 386 2.6548 0.00000 387 2.8370 0.00000 388 2.9396 0.00000 389 3.1215 0.00000 390 3.1253 0.00000 391 3.1730 0.00000 392 3.1844 0.00000 393 3.5786 0.00000 394 3.6339 0.00000 395 3.7645 0.00000 396 3.8131 0.00000 397 3.8649 0.00000 398 3.9056 0.00000 399 3.9151 0.00000 400 4.0502 0.00000 401 4.0795 0.00000 402 4.1150 0.00000 403 4.8548 0.00000 404 4.8585 0.00000 405 5.0040 0.00000 406 5.0562 0.00000 407 5.1480 0.00000 408 5.2318 0.00000 409 5.2570 0.00000 410 5.3018 0.00000 411 5.3069 0.00000 412 5.3851 0.00000 413 5.5366 0.00000 414 5.5600 0.00000 415 5.5875 0.00000 416 5.7120 0.00000 417 5.7385 0.00000 418 5.7717 0.00000 419 5.7868 0.00000 420 5.7914 0.00000 421 5.8037 0.00000 422 5.8195 0.00000 423 5.8642 0.00000 424 5.9148 0.00000 425 5.9234 0.00000 426 6.0090 0.00000 427 6.1055 0.00000 428 6.2811 0.00000 429 6.3686 0.00000 430 6.4370 0.00000 431 6.4779 0.00000 432 6.4927 0.00000 433 6.5335 0.00000 434 6.5454 0.00000 435 6.5900 0.00000 436 6.6079 0.00000 437 6.6214 0.00000 438 6.6882 0.00000 439 6.7410 0.00000 440 6.7529 0.00000 441 6.7869 0.00000 442 6.8111 0.00000 443 6.9646 0.00000 444 7.0472 0.00000 445 7.1298 0.00000 446 7.1682 0.00000 447 7.2563 0.00000 448 7.4312 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.8933 1.00000 2 -20.8437 1.00000 3 -20.4243 1.00000 4 -18.7361 1.00000 5 -11.8812 1.00000 6 -9.3182 1.00000 7 -9.3161 1.00000 8 -9.3086 1.00000 9 -8.9357 1.00000 10 -8.2260 1.00000 11 -7.9860 1.00000 12 -7.9756 1.00000 13 -7.9693 1.00000 14 -7.6192 1.00000 15 -7.6152 1.00000 16 -7.6117 1.00000 17 -7.2039 1.00000 18 -7.1502 1.00000 19 -7.1444 1.00000 20 -7.1415 1.00000 21 -7.1400 1.00000 22 -7.1340 1.00000 23 -7.1255 1.00000 24 -6.8700 1.00000 25 -6.8581 1.00000 26 -6.8568 1.00000 27 -6.8515 1.00000 28 -6.8336 1.00000 29 -6.8230 1.00000 30 -6.7887 1.00000 31 -6.7800 1.00000 32 -6.7772 1.00000 33 -6.7744 1.00000 34 -6.7716 1.00000 35 -6.7681 1.00000 36 -6.6935 1.00000 37 -6.6357 1.00000 38 -6.6340 1.00000 39 -6.6328 1.00000 40 -6.6284 1.00000 41 -6.6242 1.00000 42 -6.5828 1.00000 43 -6.5779 1.00000 44 -6.5727 1.00000 45 -6.4828 1.00000 46 -6.3357 1.00000 47 -6.3328 1.00000 48 -6.3294 1.00000 49 -6.3250 1.00000 50 -6.3233 1.00000 51 -6.3197 1.00000 52 -6.2047 1.00000 53 -6.2036 1.00000 54 -6.1992 1.00000 55 -6.1423 1.00000 56 -6.1387 1.00000 57 -6.1359 1.00000 58 -6.1354 1.00000 59 -6.1310 1.00000 60 -6.1129 1.00000 61 -5.9903 1.00000 62 -5.8619 1.00000 63 -5.8487 1.00000 64 -5.8353 1.00000 65 -5.8316 1.00000 66 -5.8310 1.00000 67 -5.8252 1.00000 68 -5.8226 1.00000 69 -5.8181 1.00000 70 -5.8096 1.00000 71 -5.7880 1.00000 72 -5.7832 1.00000 73 -5.7731 1.00000 74 -5.7016 1.00000 75 -5.6977 1.00000 76 -5.6957 1.00000 77 -5.6804 1.00000 78 -5.6781 1.00000 79 -5.6747 1.00000 80 -5.5723 1.00000 81 -5.5640 1.00000 82 -5.5550 1.00000 83 -5.4007 1.00000 84 -5.3512 1.00000 85 -5.3474 1.00000 86 -5.3184 1.00000 87 -5.2252 1.00000 88 -5.2199 1.00000 89 -5.2181 1.00000 90 -5.2172 1.00000 91 -5.2147 1.00000 92 -5.2120 1.00000 93 -5.2059 1.00000 94 -5.1969 1.00000 95 -5.1914 1.00000 96 -5.1755 1.00000 97 -5.1495 1.00000 98 -5.0646 1.00000 99 -5.0627 1.00000 100 -5.0620 1.00000 101 -4.9664 1.00000 102 -4.8775 1.00000 103 -4.8749 1.00000 104 -4.8691 1.00000 105 -4.8620 1.00000 106 -4.8568 1.00000 107 -4.8492 1.00000 108 -4.8383 1.00000 109 -4.7183 1.00000 110 -4.7125 1.00000 111 -4.7104 1.00000 112 -4.6920 1.00000 113 -4.5970 1.00000 114 -4.5876 1.00000 115 -4.5820 1.00000 116 -4.5076 1.00000 117 -4.4884 1.00000 118 -4.4866 1.00000 119 -4.4851 1.00000 120 -4.4794 1.00000 121 -4.4780 1.00000 122 -4.4749 1.00000 123 -4.4732 1.00000 124 -4.4664 1.00000 125 -4.4650 1.00000 126 -4.4630 1.00000 127 -4.4583 1.00000 128 -4.2663 1.00000 129 -4.1861 1.00000 130 -4.1803 1.00000 131 -4.1721 1.00000 132 -4.1580 1.00000 133 -4.1560 1.00000 134 -4.1493 1.00000 135 -4.1452 1.00000 136 -4.1393 1.00000 137 -4.1092 1.00000 138 -4.0869 1.00000 139 -4.0208 1.00000 140 -4.0140 1.00000 141 -4.0066 1.00000 142 -3.9994 1.00000 143 -3.9972 1.00000 144 -3.9950 1.00000 145 -3.9762 1.00000 146 -3.9154 1.00000 147 -3.9121 1.00000 148 -3.9093 1.00000 149 -3.9083 1.00000 150 -3.9040 1.00000 151 -3.9019 1.00000 152 -3.9002 1.00000 153 -3.8770 1.00000 154 -3.8703 1.00000 155 -3.8367 1.00000 156 -3.8326 1.00000 157 -3.8292 1.00000 158 -3.8250 1.00000 159 -3.8139 1.00000 160 -3.7826 1.00000 161 -3.7668 1.00000 162 -3.7572 1.00000 163 -3.7023 1.00000 164 -3.6900 1.00000 165 -3.6811 1.00000 166 -3.6577 1.00000 167 -3.6238 1.00000 168 -3.6200 1.00000 169 -3.6176 1.00000 170 -3.6146 1.00000 171 -3.6117 1.00000 172 -3.6101 1.00000 173 -3.6064 1.00000 174 -3.6042 1.00000 175 -3.5869 1.00000 176 -3.5799 1.00000 177 -3.5726 1.00000 178 -3.5410 1.00000 179 -3.5258 1.00000 180 -3.5241 1.00000 181 -3.5222 1.00000 182 -3.4715 1.00000 183 -3.4659 1.00000 184 -3.4561 1.00000 185 -3.4411 1.00000 186 -3.4389 1.00000 187 -3.4282 1.00000 188 -3.3831 1.00000 189 -3.3464 1.00000 190 -3.3125 1.00000 191 -3.2912 1.00000 192 -3.2862 1.00000 193 -3.2786 1.00000 194 -3.2644 1.00000 195 -3.1914 1.00000 196 -3.1820 1.00000 197 -3.1738 1.00000 198 -3.1725 1.00000 199 -3.1681 1.00000 200 -3.1363 1.00000 201 -3.1108 1.00000 202 -3.1026 1.00000 203 -3.0278 1.00000 204 -3.0235 1.00000 205 -3.0039 1.00000 206 -3.0004 1.00000 207 -2.9087 1.00000 208 -2.8787 1.00000 209 -2.8698 1.00000 210 -2.7354 1.00000 211 -2.6471 1.00000 212 -2.6236 1.00000 213 -2.6156 1.00000 214 -2.6045 1.00000 215 -2.5532 1.00000 216 -2.5446 1.00000 217 -2.5406 1.00000 218 -2.5394 1.00000 219 -2.5354 1.00000 220 -2.5292 1.00000 221 -2.5046 1.00000 222 -2.5021 1.00000 223 -2.4910 1.00000 224 -2.4452 1.00000 225 -2.4372 1.00000 226 -2.4325 1.00000 227 -2.4184 1.00000 228 -2.3991 1.00000 229 -2.3928 1.00000 230 -2.3829 1.00000 231 -2.3807 1.00000 232 -2.3762 1.00000 233 -2.3586 1.00000 234 -2.3485 1.00000 235 -2.3470 1.00000 236 -2.3369 1.00000 237 -2.2693 1.00000 238 -2.2585 1.00000 239 -2.2546 1.00000 240 -2.2491 1.00000 241 -2.2475 1.00000 242 -2.2430 1.00000 243 -2.2314 1.00000 244 -2.2199 1.00000 245 -2.1524 1.00000 246 -2.1227 1.00000 247 -2.1187 1.00000 248 -2.1096 1.00000 249 -2.1070 1.00000 250 -2.1041 1.00000 251 -2.0846 1.00000 252 -2.0751 1.00000 253 -2.0645 1.00000 254 -2.0538 1.00000 255 -2.0488 1.00000 256 -2.0171 1.00000 257 -2.0133 1.00000 258 -2.0087 1.00000 259 -1.9188 1.00000 260 -1.8110 1.00000 261 -1.7714 1.00000 262 -1.7225 1.00000 263 -1.6727 1.00000 264 -1.6614 1.00000 265 -1.6539 1.00000 266 -1.6262 1.00000 267 -1.6109 1.00000 268 -1.6038 1.00000 269 -1.6008 1.00000 270 -1.5982 1.00000 271 -1.5883 1.00000 272 -1.5631 1.00000 273 -1.5035 1.00000 274 -1.4877 1.00000 275 -1.4705 1.00000 276 -1.3925 1.00000 277 -1.3893 1.00000 278 -1.3852 1.00000 279 -1.3826 1.00000 280 -1.3778 1.00000 281 -1.3773 1.00000 282 -1.3678 1.00000 283 -1.3607 1.00000 284 -1.3257 1.00000 285 -1.2713 1.00000 286 -1.2577 1.00000 287 -1.2477 1.00000 288 -1.2344 1.00000 289 -1.2327 1.00000 290 -1.2280 1.00000 291 -1.2197 1.00000 292 -1.2131 1.00000 293 -1.2075 1.00000 294 -1.2070 1.00000 295 -1.1995 1.00000 296 -1.1847 1.00000 297 -1.1804 1.00000 298 -1.1768 1.00000 299 -1.1653 1.00000 300 -1.1223 1.00000 301 -1.1161 1.00000 302 -1.0687 1.00000 303 -0.9987 1.00000 304 -0.9353 1.00000 305 -0.9316 1.00000 306 -0.9256 1.00000 307 -0.9173 1.00000 308 -0.9097 1.00000 309 -0.8880 1.00000 310 -0.8178 1.00000 311 -0.8162 1.00000 312 -0.8100 1.00000 313 -0.7893 1.00000 314 -0.7411 1.00000 315 -0.7324 1.00000 316 -0.7308 1.00000 317 -0.7262 1.00000 318 -0.7218 1.00000 319 -0.7073 1.00000 320 -0.7025 1.00000 321 -0.6960 1.00000 322 -0.6796 1.00000 323 -0.6377 1.00000 324 -0.6330 1.00000 325 -0.6311 1.00000 326 -0.6260 1.00000 327 -0.6221 1.00000 328 -0.6165 1.00000 329 -0.5944 1.00000 330 -0.5908 1.00000 331 -0.5859 1.00000 332 -0.5803 1.00000 333 -0.5788 1.00000 334 -0.5756 1.00000 335 -0.5654 1.00002 336 -0.5615 1.00003 337 -0.5599 1.00003 338 -0.5567 1.00005 339 -0.5499 1.00010 340 -0.5332 1.00058 341 -0.5218 1.00163 342 -0.5192 1.00203 343 -0.4259 0.87183 344 -0.2923 -0.00446 345 -0.2878 -0.00317 346 -0.2830 -0.00216 347 -0.2792 -0.00158 348 -0.2785 -0.00148 349 -0.2619 -0.00031 350 -0.2356 -0.00002 351 -0.2339 -0.00001 352 -0.2264 -0.00000 353 0.0383 -0.00000 354 0.0436 -0.00000 355 0.0499 -0.00000 356 0.0552 -0.00000 357 0.0568 -0.00000 358 0.0635 -0.00000 359 0.2623 -0.00000 360 0.2716 -0.00000 361 0.2796 -0.00000 362 0.2831 -0.00000 363 0.2875 -0.00000 364 0.2890 -0.00000 365 0.3567 -0.00000 366 0.4081 -0.00000 367 0.4614 -0.00000 368 0.6451 -0.00000 369 0.8277 -0.00000 370 0.9127 -0.00000 371 1.0986 0.00000 372 1.3224 0.00000 373 1.3393 0.00000 374 1.3437 0.00000 375 1.3554 0.00000 376 1.4085 0.00000 377 1.4444 0.00000 378 1.6791 0.00000 379 2.3835 0.00000 380 2.4331 0.00000 381 2.4886 0.00000 382 2.5233 0.00000 383 2.6029 0.00000 384 2.7071 0.00000 385 2.8939 0.00000 386 2.9000 0.00000 387 2.9047 0.00000 388 3.3667 0.00000 389 3.3705 0.00000 390 3.3777 0.00000 391 3.5558 0.00000 392 3.6214 0.00000 393 3.6297 0.00000 394 3.6479 0.00000 395 3.6577 0.00000 396 3.7290 0.00000 397 3.8354 0.00000 398 3.8457 0.00000 399 3.8713 0.00000 400 4.0081 0.00000 401 4.2481 0.00000 402 4.2519 0.00000 403 4.2727 0.00000 404 4.4964 0.00000 405 4.5474 0.00000 406 4.5514 0.00000 407 4.9832 0.00000 408 5.1480 0.00000 409 5.2253 0.00000 410 5.3116 0.00000 411 5.3561 0.00000 412 5.4912 0.00000 413 5.5747 0.00000 414 5.6242 0.00000 415 5.6575 0.00000 416 5.6810 0.00000 417 5.7034 0.00000 418 5.7201 0.00000 419 5.7826 0.00000 420 5.8297 0.00000 421 5.8487 0.00000 422 5.9041 0.00000 423 6.1037 0.00000 424 6.2242 0.00000 425 6.2555 0.00000 426 6.2663 0.00000 427 6.2847 0.00000 428 6.2919 0.00000 429 6.3037 0.00000 430 6.3368 0.00000 431 6.3910 0.00000 432 6.4293 0.00000 433 6.4485 0.00000 434 6.4740 0.00000 435 6.6115 0.00000 436 6.6738 0.00000 437 6.6832 0.00000 438 6.7423 0.00000 439 6.7582 0.00000 440 6.8096 0.00000 441 6.8346 0.00000 442 6.9872 0.00000 443 7.2296 0.00000 444 7.3867 0.00000 445 7.4008 0.00000 446 7.5497 0.00000 447 7.5813 0.00000 448 7.6418 0.00000 Fermi energy: -0.4007177031 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.8933 1.00000 2 -20.8438 1.00000 3 -20.4243 1.00000 4 -18.7362 1.00000 5 -11.8813 1.00000 6 -10.0222 1.00000 7 -8.9381 1.00000 8 -8.6613 1.00000 9 -8.2423 1.00000 10 -8.1865 1.00000 11 -8.1858 1.00000 12 -8.1835 1.00000 13 -8.1798 1.00000 14 -8.1749 1.00000 15 -8.1606 1.00000 16 -7.5515 1.00000 17 -7.5002 1.00000 18 -7.2574 1.00000 19 -7.2561 1.00000 20 -7.2501 1.00000 21 -7.2096 1.00000 22 -7.1327 1.00000 23 -7.1079 1.00000 24 -7.1063 1.00000 25 -7.1037 1.00000 26 -7.0953 1.00000 27 -7.0939 1.00000 28 -7.0926 1.00000 29 -7.0901 1.00000 30 -7.0387 1.00000 31 -6.6790 1.00000 32 -6.6460 1.00000 33 -6.6450 1.00000 34 -6.5677 1.00000 35 -6.3469 1.00000 36 -6.3459 1.00000 37 -6.3421 1.00000 38 -6.3401 1.00000 39 -6.3391 1.00000 40 -6.3375 1.00000 41 -6.3363 1.00000 42 -6.3355 1.00000 43 -6.3338 1.00000 44 -6.3326 1.00000 45 -6.3321 1.00000 46 -6.3314 1.00000 47 -6.3303 1.00000 48 -6.3278 1.00000 49 -6.3136 1.00000 50 -6.2423 1.00000 51 -6.2345 1.00000 52 -6.2258 1.00000 53 -6.1909 1.00000 54 -6.1825 1.00000 55 -6.1802 1.00000 56 -6.1791 1.00000 57 -6.1746 1.00000 58 -6.1666 1.00000 59 -6.0442 1.00000 60 -5.9824 1.00000 61 -5.9762 1.00000 62 -5.9755 1.00000 63 -5.9716 1.00000 64 -5.9682 1.00000 65 -5.9165 1.00000 66 -5.8579 1.00000 67 -5.8566 1.00000 68 -5.8555 1.00000 69 -5.8514 1.00000 70 -5.8506 1.00000 71 -5.8373 1.00000 72 -5.5162 1.00000 73 -5.5116 1.00000 74 -5.5075 1.00000 75 -5.5060 1.00000 76 -5.5028 1.00000 77 -5.5014 1.00000 78 -5.4414 1.00000 79 -5.4188 1.00000 80 -5.4129 1.00000 81 -5.3786 1.00000 82 -5.3526 1.00000 83 -5.3520 1.00000 84 -5.3504 1.00000 85 -5.3498 1.00000 86 -5.3491 1.00000 87 -5.3140 1.00000 88 -5.3111 1.00000 89 -5.3086 1.00000 90 -5.3054 1.00000 91 -5.3025 1.00000 92 -5.3022 1.00000 93 -5.2608 1.00000 94 -4.9177 1.00000 95 -4.9109 1.00000 96 -4.9047 1.00000 97 -4.8973 1.00000 98 -4.8964 1.00000 99 -4.8895 1.00000 100 -4.8470 1.00000 101 -4.8461 1.00000 102 -4.8404 1.00000 103 -4.8393 1.00000 104 -4.8380 1.00000 105 -4.8364 1.00000 106 -4.8346 1.00000 107 -4.8336 1.00000 108 -4.8311 1.00000 109 -4.8305 1.00000 110 -4.8265 1.00000 111 -4.8211 1.00000 112 -4.7203 1.00000 113 -4.6972 1.00000 114 -4.6970 1.00000 115 -4.6941 1.00000 116 -4.6911 1.00000 117 -4.6868 1.00000 118 -4.6540 1.00000 119 -4.4737 1.00000 120 -4.4159 1.00000 121 -4.4108 1.00000 122 -4.4053 1.00000 123 -4.4028 1.00000 124 -4.3983 1.00000 125 -4.3958 1.00000 126 -4.3943 1.00000 127 -4.3929 1.00000 128 -4.3125 1.00000 129 -4.3110 1.00000 130 -4.3008 1.00000 131 -4.2655 1.00000 132 -4.2533 1.00000 133 -4.2447 1.00000 134 -4.2428 1.00000 135 -4.2407 1.00000 136 -4.2404 1.00000 137 -4.2351 1.00000 138 -4.1360 1.00000 139 -4.0936 1.00000 140 -4.0927 1.00000 141 -4.0894 1.00000 142 -4.0876 1.00000 143 -4.0848 1.00000 144 -4.0819 1.00000 145 -4.0802 1.00000 146 -4.0790 1.00000 147 -3.9691 1.00000 148 -3.9683 1.00000 149 -3.9611 1.00000 150 -3.8675 1.00000 151 -3.8660 1.00000 152 -3.8632 1.00000 153 -3.8601 1.00000 154 -3.8531 1.00000 155 -3.8486 1.00000 156 -3.7846 1.00000 157 -3.7782 1.00000 158 -3.7754 1.00000 159 -3.6184 1.00000 160 -3.6129 1.00000 161 -3.6107 1.00000 162 -3.6091 1.00000 163 -3.6065 1.00000 164 -3.5995 1.00000 165 -3.5232 1.00000 166 -3.5176 1.00000 167 -3.5163 1.00000 168 -3.5066 1.00000 169 -3.5058 1.00000 170 -3.4987 1.00000 171 -3.4946 1.00000 172 -3.4774 1.00000 173 -3.4441 1.00000 174 -3.4348 1.00000 175 -3.4283 1.00000 176 -3.4263 1.00000 177 -3.4233 1.00000 178 -3.4212 1.00000 179 -3.4193 1.00000 180 -3.4184 1.00000 181 -3.4150 1.00000 182 -3.4139 1.00000 183 -3.4126 1.00000 184 -3.4099 1.00000 185 -3.4079 1.00000 186 -3.4046 1.00000 187 -3.4016 1.00000 188 -3.4011 1.00000 189 -3.3993 1.00000 190 -3.3957 1.00000 191 -3.3941 1.00000 192 -3.3596 1.00000 193 -3.2952 1.00000 194 -3.2851 1.00000 195 -3.2726 1.00000 196 -3.2686 1.00000 197 -3.2666 1.00000 198 -3.2582 1.00000 199 -3.2266 1.00000 200 -3.2151 1.00000 201 -3.2107 1.00000 202 -3.2073 1.00000 203 -3.1954 1.00000 204 -3.1926 1.00000 205 -3.1415 1.00000 206 -3.1248 1.00000 207 -3.1212 1.00000 208 -3.1176 1.00000 209 -3.1048 1.00000 210 -3.0954 1.00000 211 -3.0854 1.00000 212 -3.0813 1.00000 213 -3.0704 1.00000 214 -2.7875 1.00000 215 -2.7161 1.00000 216 -2.7130 1.00000 217 -2.7108 1.00000 218 -2.7098 1.00000 219 -2.7077 1.00000 220 -2.7052 1.00000 221 -2.6675 1.00000 222 -2.6406 1.00000 223 -2.6375 1.00000 224 -2.6363 1.00000 225 -2.6317 1.00000 226 -2.6298 1.00000 227 -2.6204 1.00000 228 -2.6031 1.00000 229 -2.5985 1.00000 230 -2.5951 1.00000 231 -2.5915 1.00000 232 -2.5201 1.00000 233 -2.4959 1.00000 234 -2.4754 1.00000 235 -2.4442 1.00000 236 -2.4399 1.00000 237 -2.4386 1.00000 238 -2.4374 1.00000 239 -2.4353 1.00000 240 -2.4305 1.00000 241 -2.3451 1.00000 242 -2.3363 1.00000 243 -2.3335 1.00000 244 -2.3290 1.00000 245 -2.3209 1.00000 246 -2.1922 1.00000 247 -2.0715 1.00000 248 -2.0553 1.00000 249 -2.0548 1.00000 250 -2.0447 1.00000 251 -2.0438 1.00000 252 -2.0422 1.00000 253 -1.9983 1.00000 254 -1.9784 1.00000 255 -1.9687 1.00000 256 -1.9584 1.00000 257 -1.9541 1.00000 258 -1.9519 1.00000 259 -1.9501 1.00000 260 -1.9460 1.00000 261 -1.9225 1.00000 262 -1.9206 1.00000 263 -1.9187 1.00000 264 -1.9142 1.00000 265 -1.9136 1.00000 266 -1.8856 1.00000 267 -1.7970 1.00000 268 -1.7684 1.00000 269 -1.7506 1.00000 270 -1.7493 1.00000 271 -1.7402 1.00000 272 -1.7338 1.00000 273 -1.7296 1.00000 274 -1.6931 1.00000 275 -1.6722 1.00000 276 -1.6665 1.00000 277 -1.6612 1.00000 278 -1.6387 1.00000 279 -1.6255 1.00000 280 -1.6226 1.00000 281 -1.6168 1.00000 282 -1.6133 1.00000 283 -1.6103 1.00000 284 -1.6028 1.00000 285 -1.5950 1.00000 286 -1.5472 1.00000 287 -1.4786 1.00000 288 -1.4717 1.00000 289 -1.4686 1.00000 290 -1.4639 1.00000 291 -1.4599 1.00000 292 -1.4580 1.00000 293 -1.4238 1.00000 294 -1.3567 1.00000 295 -1.3492 1.00000 296 -1.3403 1.00000 297 -1.1788 1.00000 298 -1.1663 1.00000 299 -1.1312 1.00000 300 -0.9670 1.00000 301 -0.9488 1.00000 302 -0.9413 1.00000 303 -0.9386 1.00000 304 -0.9345 1.00000 305 -0.9332 1.00000 306 -0.9270 1.00000 307 -0.8797 1.00000 308 -0.8779 1.00000 309 -0.7554 1.00000 310 -0.7415 1.00000 311 -0.7352 1.00000 312 -0.7324 1.00000 313 -0.7267 1.00000 314 -0.7078 1.00000 315 -0.6585 1.00000 316 -0.6269 1.00000 317 -0.6177 1.00000 318 -0.5585 1.00004 319 -0.5356 1.00046 320 -0.5309 1.00072 321 -0.5243 1.00131 322 -0.4278 0.89225 323 -0.4172 0.76258 324 -0.3687 0.06284 325 -0.3657 0.04006 326 -0.3636 0.02645 327 -0.3604 0.00818 328 -0.3570 -0.00653 329 -0.3564 -0.00886 330 -0.3546 -0.01515 331 -0.3536 -0.01810 332 -0.3527 -0.02054 333 -0.3496 -0.02731 334 -0.3469 -0.03129 335 -0.3387 -0.03542 336 -0.3108 -0.01451 337 -0.3096 -0.01358 338 -0.3060 -0.01106 339 -0.1952 -0.00000 340 -0.1448 -0.00000 341 -0.1306 -0.00000 342 -0.1296 -0.00000 343 -0.1276 -0.00000 344 -0.1243 -0.00000 345 -0.1224 -0.00000 346 -0.1167 -0.00000 347 -0.1068 -0.00000 348 -0.1037 -0.00000 349 -0.1001 -0.00000 350 -0.0966 -0.00000 351 -0.0953 -0.00000 352 -0.0937 -0.00000 353 -0.0017 -0.00000 354 0.1706 -0.00000 355 0.1716 -0.00000 356 0.1730 -0.00000 357 0.2002 -0.00000 358 0.2012 -0.00000 359 0.2072 -0.00000 360 0.2367 -0.00000 361 0.5073 -0.00000 362 0.5421 -0.00000 363 0.5944 -0.00000 364 1.0418 0.00000 365 1.5169 0.00000 366 1.6567 0.00000 367 1.6576 0.00000 368 1.6594 0.00000 369 1.6599 0.00000 370 1.6613 0.00000 371 1.6631 0.00000 372 1.9431 0.00000 373 1.9752 0.00000 374 1.9924 0.00000 375 1.9977 0.00000 376 2.0055 0.00000 377 2.0115 0.00000 378 2.0244 0.00000 379 2.1105 0.00000 380 2.1554 0.00000 381 2.1854 0.00000 382 2.1887 0.00000 383 2.1998 0.00000 384 2.2042 0.00000 385 2.2600 0.00000 386 2.3062 0.00000 387 2.3355 0.00000 388 2.3440 0.00000 389 2.3493 0.00000 390 2.6736 0.00000 391 2.6765 0.00000 392 2.7048 0.00000 393 3.2758 0.00000 394 3.3134 0.00000 395 3.3158 0.00000 396 3.3356 0.00000 397 3.3554 0.00000 398 3.4065 0.00000 399 3.8396 0.00000 400 4.2249 0.00000 401 4.3014 0.00000 402 4.3367 0.00000 403 4.3459 0.00000 404 4.4232 0.00000 405 4.5319 0.00000 406 5.0366 0.00000 407 5.1194 0.00000 408 5.1341 0.00000 409 5.1799 0.00000 410 5.2004 0.00000 411 5.2236 0.00000 412 5.2374 0.00000 413 5.3258 0.00000 414 5.5820 0.00000 415 5.6073 0.00000 416 5.6507 0.00000 417 5.6984 0.00000 418 5.7205 0.00000 419 5.7681 0.00000 420 5.8156 0.00000 421 5.8893 0.00000 422 6.1462 0.00000 423 6.1872 0.00000 424 6.2008 0.00000 425 6.2601 0.00000 426 6.2637 0.00000 427 6.2968 0.00000 428 6.3597 0.00000 429 6.3901 0.00000 430 6.6110 0.00000 431 6.7034 0.00000 432 6.7747 0.00000 433 6.8007 0.00000 434 6.9008 0.00000 435 6.9268 0.00000 436 6.9722 0.00000 437 6.9821 0.00000 438 7.0126 0.00000 439 7.0630 0.00000 440 7.2403 0.00000 441 7.3429 0.00000 442 7.3672 0.00000 443 7.3925 0.00000 444 7.4383 0.00000 445 7.5083 0.00000 446 7.6070 0.00000 447 7.6520 0.00000 448 7.7010 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -22.8932 1.00000 2 -20.8437 1.00000 3 -20.4241 1.00000 4 -18.7361 1.00000 5 -11.8812 1.00000 6 -9.7786 1.00000 7 -9.0998 1.00000 8 -8.9364 1.00000 9 -8.4894 1.00000 10 -8.4880 1.00000 11 -8.4245 1.00000 12 -8.2195 1.00000 13 -7.7855 1.00000 14 -7.5996 1.00000 15 -7.5968 1.00000 16 -7.4686 1.00000 17 -7.3312 1.00000 18 -7.2855 1.00000 19 -7.2684 1.00000 20 -7.2600 1.00000 21 -7.2563 1.00000 22 -7.1266 1.00000 23 -7.0851 1.00000 24 -7.0786 1.00000 25 -7.0236 1.00000 26 -6.9240 1.00000 27 -6.9217 1.00000 28 -6.8900 1.00000 29 -6.8607 1.00000 30 -6.8564 1.00000 31 -6.7827 1.00000 32 -6.7526 1.00000 33 -6.7180 1.00000 34 -6.6643 1.00000 35 -6.6402 1.00000 36 -6.6297 1.00000 37 -6.5752 1.00000 38 -6.5301 1.00000 39 -6.5210 1.00000 40 -6.5086 1.00000 41 -6.4948 1.00000 42 -6.4801 1.00000 43 -6.3877 1.00000 44 -6.3792 1.00000 45 -6.3638 1.00000 46 -6.3238 1.00000 47 -6.2759 1.00000 48 -6.2687 1.00000 49 -6.2128 1.00000 50 -6.2104 1.00000 51 -6.1833 1.00000 52 -6.1776 1.00000 53 -6.1620 1.00000 54 -6.1592 1.00000 55 -6.1368 1.00000 56 -6.1329 1.00000 57 -6.1177 1.00000 58 -6.1135 1.00000 59 -6.1096 1.00000 60 -6.1068 1.00000 61 -6.1046 1.00000 62 -6.0984 1.00000 63 -6.0240 1.00000 64 -6.0188 1.00000 65 -5.9791 1.00000 66 -5.9490 1.00000 67 -5.9384 1.00000 68 -5.8845 1.00000 69 -5.8524 1.00000 70 -5.8384 1.00000 71 -5.7755 1.00000 72 -5.7689 1.00000 73 -5.7652 1.00000 74 -5.7535 1.00000 75 -5.6910 1.00000 76 -5.6885 1.00000 77 -5.5727 1.00000 78 -5.5679 1.00000 79 -5.4592 1.00000 80 -5.4553 1.00000 81 -5.4107 1.00000 82 -5.3993 1.00000 83 -5.3886 1.00000 84 -5.3512 1.00000 85 -5.3382 1.00000 86 -5.3124 1.00000 87 -5.2411 1.00000 88 -5.2318 1.00000 89 -5.2229 1.00000 90 -5.2195 1.00000 91 -5.1747 1.00000 92 -5.1708 1.00000 93 -5.1551 1.00000 94 -5.1474 1.00000 95 -5.1111 1.00000 96 -5.0546 1.00000 97 -5.0514 1.00000 98 -4.9933 1.00000 99 -4.9906 1.00000 100 -4.9475 1.00000 101 -4.9404 1.00000 102 -4.9173 1.00000 103 -4.9130 1.00000 104 -4.9070 1.00000 105 -4.8768 1.00000 106 -4.8718 1.00000 107 -4.7922 1.00000 108 -4.7870 1.00000 109 -4.7717 1.00000 110 -4.7584 1.00000 111 -4.7233 1.00000 112 -4.7196 1.00000 113 -4.6843 1.00000 114 -4.6695 1.00000 115 -4.6586 1.00000 116 -4.6322 1.00000 117 -4.5409 1.00000 118 -4.5315 1.00000 119 -4.5252 1.00000 120 -4.4891 1.00000 121 -4.4839 1.00000 122 -4.4201 1.00000 123 -4.4085 1.00000 124 -4.3519 1.00000 125 -4.3287 1.00000 126 -4.3192 1.00000 127 -4.3166 1.00000 128 -4.3093 1.00000 129 -4.2911 1.00000 130 -4.2398 1.00000 131 -4.2197 1.00000 132 -4.2171 1.00000 133 -4.2112 1.00000 134 -4.2001 1.00000 135 -4.1625 1.00000 136 -4.1546 1.00000 137 -4.1485 1.00000 138 -4.1373 1.00000 139 -4.1222 1.00000 140 -4.0982 1.00000 141 -4.0895 1.00000 142 -4.0644 1.00000 143 -4.0550 1.00000 144 -4.0276 1.00000 145 -3.9578 1.00000 146 -3.9315 1.00000 147 -3.9196 1.00000 148 -3.9108 1.00000 149 -3.9045 1.00000 150 -3.9008 1.00000 151 -3.8886 1.00000 152 -3.8738 1.00000 153 -3.8376 1.00000 154 -3.8291 1.00000 155 -3.8093 1.00000 156 -3.7843 1.00000 157 -3.7793 1.00000 158 -3.7606 1.00000 159 -3.7509 1.00000 160 -3.7200 1.00000 161 -3.7098 1.00000 162 -3.7044 1.00000 163 -3.6988 1.00000 164 -3.6948 1.00000 165 -3.6850 1.00000 166 -3.6556 1.00000 167 -3.6505 1.00000 168 -3.6385 1.00000 169 -3.5916 1.00000 170 -3.5858 1.00000 171 -3.5697 1.00000 172 -3.5651 1.00000 173 -3.5592 1.00000 174 -3.5416 1.00000 175 -3.5303 1.00000 176 -3.5214 1.00000 177 -3.5143 1.00000 178 -3.5069 1.00000 179 -3.4893 1.00000 180 -3.4487 1.00000 181 -3.4243 1.00000 182 -3.4130 1.00000 183 -3.4000 1.00000 184 -3.3897 1.00000 185 -3.3854 1.00000 186 -3.3776 1.00000 187 -3.3656 1.00000 188 -3.3552 1.00000 189 -3.3533 1.00000 190 -3.3467 1.00000 191 -3.3392 1.00000 192 -3.3222 1.00000 193 -3.3188 1.00000 194 -3.3078 1.00000 195 -3.3016 1.00000 196 -3.2423 1.00000 197 -3.2192 1.00000 198 -3.1641 1.00000 199 -3.1415 1.00000 200 -3.1131 1.00000 201 -3.0625 1.00000 202 -3.0573 1.00000 203 -3.0468 1.00000 204 -3.0397 1.00000 205 -3.0306 1.00000 206 -2.9933 1.00000 207 -2.9378 1.00000 208 -2.9259 1.00000 209 -2.9238 1.00000 210 -2.9212 1.00000 211 -2.8946 1.00000 212 -2.7836 1.00000 213 -2.7645 1.00000 214 -2.7591 1.00000 215 -2.7538 1.00000 216 -2.7343 1.00000 217 -2.7139 1.00000 218 -2.6489 1.00000 219 -2.6316 1.00000 220 -2.5917 1.00000 221 -2.5850 1.00000 222 -2.5825 1.00000 223 -2.5772 1.00000 224 -2.5744 1.00000 225 -2.5720 1.00000 226 -2.5695 1.00000 227 -2.5646 1.00000 228 -2.5548 1.00000 229 -2.5369 1.00000 230 -2.5246 1.00000 231 -2.5104 1.00000 232 -2.4924 1.00000 233 -2.4798 1.00000 234 -2.4663 1.00000 235 -2.4509 1.00000 236 -2.3822 1.00000 237 -2.3797 1.00000 238 -2.3706 1.00000 239 -2.3526 1.00000 240 -2.3238 1.00000 241 -2.3034 1.00000 242 -2.2866 1.00000 243 -2.2339 1.00000 244 -2.1969 1.00000 245 -2.1743 1.00000 246 -2.1545 1.00000 247 -2.1366 1.00000 248 -2.1189 1.00000 249 -2.1004 1.00000 250 -2.0901 1.00000 251 -2.0060 1.00000 252 -1.9975 1.00000 253 -1.9880 1.00000 254 -1.9521 1.00000 255 -1.9201 1.00000 256 -1.9167 1.00000 257 -1.8636 1.00000 258 -1.8003 1.00000 259 -1.7982 1.00000 260 -1.7873 1.00000 261 -1.7785 1.00000 262 -1.7646 1.00000 263 -1.7565 1.00000 264 -1.7275 1.00000 265 -1.7202 1.00000 266 -1.6674 1.00000 267 -1.6291 1.00000 268 -1.6076 1.00000 269 -1.6005 1.00000 270 -1.5970 1.00000 271 -1.5863 1.00000 272 -1.5834 1.00000 273 -1.5409 1.00000 274 -1.5213 1.00000 275 -1.5144 1.00000 276 -1.5074 1.00000 277 -1.5048 1.00000 278 -1.4982 1.00000 279 -1.4921 1.00000 280 -1.4696 1.00000 281 -1.4665 1.00000 282 -1.4586 1.00000 283 -1.4220 1.00000 284 -1.4118 1.00000 285 -1.3848 1.00000 286 -1.3727 1.00000 287 -1.3468 1.00000 288 -1.3342 1.00000 289 -1.3126 1.00000 290 -1.3060 1.00000 291 -1.2541 1.00000 292 -1.2475 1.00000 293 -1.2465 1.00000 294 -1.2381 1.00000 295 -1.2212 1.00000 296 -1.1854 1.00000 297 -1.0864 1.00000 298 -1.0757 1.00000 299 -1.0571 1.00000 300 -1.0286 1.00000 301 -1.0200 1.00000 302 -1.0147 1.00000 303 -0.9881 1.00000 304 -0.9650 1.00000 305 -0.9530 1.00000 306 -0.9084 1.00000 307 -0.9040 1.00000 308 -0.8857 1.00000 309 -0.8479 1.00000 310 -0.8360 1.00000 311 -0.8344 1.00000 312 -0.8171 1.00000 313 -0.7833 1.00000 314 -0.7766 1.00000 315 -0.7687 1.00000 316 -0.7632 1.00000 317 -0.7233 1.00000 318 -0.7112 1.00000 319 -0.7072 1.00000 320 -0.6909 1.00000 321 -0.6553 1.00000 322 -0.6327 1.00000 323 -0.6178 1.00000 324 -0.6061 1.00000 325 -0.5899 1.00000 326 -0.5845 1.00000 327 -0.5799 1.00000 328 -0.5777 1.00000 329 -0.5634 1.00002 330 -0.5364 1.00042 331 -0.5337 1.00055 332 -0.5274 1.00099 333 -0.5237 1.00138 334 -0.5105 1.00403 335 -0.5045 1.00620 336 -0.4742 1.02902 337 -0.4136 0.70951 338 -0.3948 0.40081 339 -0.3890 0.30828 340 -0.3852 0.25039 341 -0.3353 -0.03452 342 -0.3292 -0.03061 343 -0.3260 -0.02792 344 -0.3230 -0.02517 345 -0.3157 -0.01850 346 -0.3148 -0.01773 347 -0.2927 -0.00460 348 -0.2908 -0.00399 349 -0.1558 -0.00000 350 -0.1470 -0.00000 351 -0.1356 -0.00000 352 -0.0956 -0.00000 353 -0.0933 -0.00000 354 -0.0701 -0.00000 355 -0.0659 -0.00000 356 -0.0592 -0.00000 357 0.1129 -0.00000 358 0.2507 -0.00000 359 0.2682 -0.00000 360 0.2700 -0.00000 361 0.3745 -0.00000 362 0.3980 -0.00000 363 0.4459 -0.00000 364 0.4523 -0.00000 365 0.5222 -0.00000 366 0.8317 -0.00000 367 1.1340 0.00000 368 1.2033 0.00000 369 1.2389 0.00000 370 1.3015 0.00000 371 1.4180 0.00000 372 1.4856 0.00000 373 1.5144 0.00000 374 1.5743 0.00000 375 1.5777 0.00000 376 1.6500 0.00000 377 1.7311 0.00000 378 1.8902 0.00000 379 1.9014 0.00000 380 1.9582 0.00000 381 2.0809 0.00000 382 2.1235 0.00000 383 2.5665 0.00000 384 2.6008 0.00000 385 2.6095 0.00000 386 2.6690 0.00000 387 2.8363 0.00000 388 2.9478 0.00000 389 3.1209 0.00000 390 3.1263 0.00000 391 3.1684 0.00000 392 3.1929 0.00000 393 3.5637 0.00000 394 3.6550 0.00000 395 3.7470 0.00000 396 3.8194 0.00000 397 3.8938 0.00000 398 3.9057 0.00000 399 3.9387 0.00000 400 4.0276 0.00000 401 4.0841 0.00000 402 4.1068 0.00000 403 4.8502 0.00000 404 4.8574 0.00000 405 5.0197 0.00000 406 5.0573 0.00000 407 5.0915 0.00000 408 5.2324 0.00000 409 5.2574 0.00000 410 5.2893 0.00000 411 5.3249 0.00000 412 5.3781 0.00000 413 5.5315 0.00000 414 5.5651 0.00000 415 5.6316 0.00000 416 5.6746 0.00000 417 5.7453 0.00000 418 5.7755 0.00000 419 5.7879 0.00000 420 5.7937 0.00000 421 5.8039 0.00000 422 5.8438 0.00000 423 5.8667 0.00000 424 5.9124 0.00000 425 6.0022 0.00000 426 6.0272 0.00000 427 6.1219 0.00000 428 6.3114 0.00000 429 6.4190 0.00000 430 6.4347 0.00000 431 6.4768 0.00000 432 6.5336 0.00000 433 6.5589 0.00000 434 6.5769 0.00000 435 6.5970 0.00000 436 6.6247 0.00000 437 6.6437 0.00000 438 6.6874 0.00000 439 6.7520 0.00000 440 6.7735 0.00000 441 6.7958 0.00000 442 6.8687 0.00000 443 7.0541 0.00000 444 7.0880 0.00000 445 7.1671 0.00000 446 7.2473 0.00000 447 7.3649 0.00000 448 7.4762 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.8932 1.00000 2 -20.8437 1.00000 3 -20.4242 1.00000 4 -18.7361 1.00000 5 -11.8811 1.00000 6 -9.7786 1.00000 7 -9.0993 1.00000 8 -8.9369 1.00000 9 -8.4927 1.00000 10 -8.4865 1.00000 11 -8.4231 1.00000 12 -8.2181 1.00000 13 -7.7889 1.00000 14 -7.6004 1.00000 15 -7.5967 1.00000 16 -7.4683 1.00000 17 -7.3295 1.00000 18 -7.2831 1.00000 19 -7.2646 1.00000 20 -7.2606 1.00000 21 -7.2560 1.00000 22 -7.1329 1.00000 23 -7.0853 1.00000 24 -7.0754 1.00000 25 -7.0237 1.00000 26 -6.9242 1.00000 27 -6.9215 1.00000 28 -6.8907 1.00000 29 -6.8613 1.00000 30 -6.8566 1.00000 31 -6.7806 1.00000 32 -6.7535 1.00000 33 -6.7184 1.00000 34 -6.6633 1.00000 35 -6.6398 1.00000 36 -6.6292 1.00000 37 -6.5756 1.00000 38 -6.5268 1.00000 39 -6.5204 1.00000 40 -6.5095 1.00000 41 -6.4956 1.00000 42 -6.4830 1.00000 43 -6.3898 1.00000 44 -6.3795 1.00000 45 -6.3626 1.00000 46 -6.3212 1.00000 47 -6.2768 1.00000 48 -6.2698 1.00000 49 -6.2127 1.00000 50 -6.2086 1.00000 51 -6.1826 1.00000 52 -6.1789 1.00000 53 -6.1629 1.00000 54 -6.1593 1.00000 55 -6.1383 1.00000 56 -6.1270 1.00000 57 -6.1173 1.00000 58 -6.1151 1.00000 59 -6.1101 1.00000 60 -6.1075 1.00000 61 -6.1054 1.00000 62 -6.0981 1.00000 63 -6.0280 1.00000 64 -6.0196 1.00000 65 -5.9791 1.00000 66 -5.9495 1.00000 67 -5.9390 1.00000 68 -5.8833 1.00000 69 -5.8512 1.00000 70 -5.8397 1.00000 71 -5.7749 1.00000 72 -5.7680 1.00000 73 -5.7655 1.00000 74 -5.7546 1.00000 75 -5.6925 1.00000 76 -5.6870 1.00000 77 -5.5723 1.00000 78 -5.5692 1.00000 79 -5.4692 1.00000 80 -5.4567 1.00000 81 -5.4051 1.00000 82 -5.3999 1.00000 83 -5.3852 1.00000 84 -5.3501 1.00000 85 -5.3438 1.00000 86 -5.3043 1.00000 87 -5.2416 1.00000 88 -5.2354 1.00000 89 -5.2233 1.00000 90 -5.2225 1.00000 91 -5.1746 1.00000 92 -5.1701 1.00000 93 -5.1536 1.00000 94 -5.1451 1.00000 95 -5.1110 1.00000 96 -5.0555 1.00000 97 -5.0537 1.00000 98 -4.9958 1.00000 99 -4.9910 1.00000 100 -4.9498 1.00000 101 -4.9373 1.00000 102 -4.9158 1.00000 103 -4.9095 1.00000 104 -4.9072 1.00000 105 -4.8774 1.00000 106 -4.8689 1.00000 107 -4.7909 1.00000 108 -4.7834 1.00000 109 -4.7611 1.00000 110 -4.7541 1.00000 111 -4.7383 1.00000 112 -4.7235 1.00000 113 -4.6901 1.00000 114 -4.6686 1.00000 115 -4.6633 1.00000 116 -4.6302 1.00000 117 -4.5341 1.00000 118 -4.5309 1.00000 119 -4.5215 1.00000 120 -4.4892 1.00000 121 -4.4835 1.00000 122 -4.4239 1.00000 123 -4.4179 1.00000 124 -4.3524 1.00000 125 -4.3279 1.00000 126 -4.3219 1.00000 127 -4.3184 1.00000 128 -4.2938 1.00000 129 -4.2907 1.00000 130 -4.2316 1.00000 131 -4.2234 1.00000 132 -4.2167 1.00000 133 -4.2129 1.00000 134 -4.2003 1.00000 135 -4.1797 1.00000 136 -4.1556 1.00000 137 -4.1470 1.00000 138 -4.1357 1.00000 139 -4.1263 1.00000 140 -4.0956 1.00000 141 -4.0904 1.00000 142 -4.0661 1.00000 143 -4.0428 1.00000 144 -4.0211 1.00000 145 -3.9576 1.00000 146 -3.9247 1.00000 147 -3.9160 1.00000 148 -3.9116 1.00000 149 -3.9084 1.00000 150 -3.9006 1.00000 151 -3.8832 1.00000 152 -3.8657 1.00000 153 -3.8289 1.00000 154 -3.8202 1.00000 155 -3.8085 1.00000 156 -3.7842 1.00000 157 -3.7790 1.00000 158 -3.7602 1.00000 159 -3.7546 1.00000 160 -3.7209 1.00000 161 -3.7124 1.00000 162 -3.7053 1.00000 163 -3.6985 1.00000 164 -3.6942 1.00000 165 -3.6739 1.00000 166 -3.6595 1.00000 167 -3.6509 1.00000 168 -3.6451 1.00000 169 -3.5967 1.00000 170 -3.5766 1.00000 171 -3.5683 1.00000 172 -3.5616 1.00000 173 -3.5582 1.00000 174 -3.5493 1.00000 175 -3.5283 1.00000 176 -3.5218 1.00000 177 -3.5145 1.00000 178 -3.5092 1.00000 179 -3.4922 1.00000 180 -3.4501 1.00000 181 -3.4262 1.00000 182 -3.4126 1.00000 183 -3.4014 1.00000 184 -3.3918 1.00000 185 -3.3858 1.00000 186 -3.3745 1.00000 187 -3.3660 1.00000 188 -3.3541 1.00000 189 -3.3508 1.00000 190 -3.3481 1.00000 191 -3.3378 1.00000 192 -3.3232 1.00000 193 -3.3172 1.00000 194 -3.3126 1.00000 195 -3.2967 1.00000 196 -3.2471 1.00000 197 -3.2378 1.00000 198 -3.1546 1.00000 199 -3.1374 1.00000 200 -3.1297 1.00000 201 -3.0714 1.00000 202 -3.0542 1.00000 203 -3.0504 1.00000 204 -3.0385 1.00000 205 -3.0364 1.00000 206 -2.9877 1.00000 207 -2.9420 1.00000 208 -2.9302 1.00000 209 -2.9260 1.00000 210 -2.9225 1.00000 211 -2.8721 1.00000 212 -2.7808 1.00000 213 -2.7632 1.00000 214 -2.7568 1.00000 215 -2.7534 1.00000 216 -2.7405 1.00000 217 -2.7185 1.00000 218 -2.6738 1.00000 219 -2.6332 1.00000 220 -2.5910 1.00000 221 -2.5871 1.00000 222 -2.5834 1.00000 223 -2.5778 1.00000 224 -2.5756 1.00000 225 -2.5717 1.00000 226 -2.5694 1.00000 227 -2.5665 1.00000 228 -2.5637 1.00000 229 -2.5336 1.00000 230 -2.5242 1.00000 231 -2.5096 1.00000 232 -2.4858 1.00000 233 -2.4796 1.00000 234 -2.4711 1.00000 235 -2.4459 1.00000 236 -2.3818 1.00000 237 -2.3782 1.00000 238 -2.3718 1.00000 239 -2.3648 1.00000 240 -2.3140 1.00000 241 -2.3002 1.00000 242 -2.2806 1.00000 243 -2.2061 1.00000 244 -2.1939 1.00000 245 -2.1782 1.00000 246 -2.1560 1.00000 247 -2.1363 1.00000 248 -2.1201 1.00000 249 -2.1013 1.00000 250 -2.0840 1.00000 251 -2.0086 1.00000 252 -2.0034 1.00000 253 -1.9956 1.00000 254 -1.9678 1.00000 255 -1.9179 1.00000 256 -1.9149 1.00000 257 -1.8516 1.00000 258 -1.8038 1.00000 259 -1.7978 1.00000 260 -1.7875 1.00000 261 -1.7782 1.00000 262 -1.7695 1.00000 263 -1.7575 1.00000 264 -1.7306 1.00000 265 -1.7218 1.00000 266 -1.6683 1.00000 267 -1.6200 1.00000 268 -1.6064 1.00000 269 -1.5999 1.00000 270 -1.5914 1.00000 271 -1.5875 1.00000 272 -1.5735 1.00000 273 -1.5405 1.00000 274 -1.5329 1.00000 275 -1.5164 1.00000 276 -1.5079 1.00000 277 -1.5053 1.00000 278 -1.4988 1.00000 279 -1.4914 1.00000 280 -1.4689 1.00000 281 -1.4663 1.00000 282 -1.4589 1.00000 283 -1.4317 1.00000 284 -1.4099 1.00000 285 -1.3925 1.00000 286 -1.3774 1.00000 287 -1.3491 1.00000 288 -1.3257 1.00000 289 -1.3123 1.00000 290 -1.3018 1.00000 291 -1.2561 1.00000 292 -1.2478 1.00000 293 -1.2460 1.00000 294 -1.2337 1.00000 295 -1.2216 1.00000 296 -1.1952 1.00000 297 -1.0966 1.00000 298 -1.0774 1.00000 299 -1.0581 1.00000 300 -1.0294 1.00000 301 -1.0176 1.00000 302 -1.0161 1.00000 303 -0.9794 1.00000 304 -0.9680 1.00000 305 -0.9430 1.00000 306 -0.9094 1.00000 307 -0.9043 1.00000 308 -0.8858 1.00000 309 -0.8499 1.00000 310 -0.8372 1.00000 311 -0.8333 1.00000 312 -0.8100 1.00000 313 -0.7838 1.00000 314 -0.7788 1.00000 315 -0.7673 1.00000 316 -0.7572 1.00000 317 -0.7207 1.00000 318 -0.7123 1.00000 319 -0.7072 1.00000 320 -0.6892 1.00000 321 -0.6554 1.00000 322 -0.6364 1.00000 323 -0.6173 1.00000 324 -0.6123 1.00000 325 -0.5865 1.00000 326 -0.5831 1.00000 327 -0.5793 1.00000 328 -0.5779 1.00000 329 -0.5610 1.00003 330 -0.5377 1.00037 331 -0.5324 1.00063 332 -0.5273 1.00100 333 -0.5250 1.00124 334 -0.5078 1.00491 335 -0.5028 1.00696 336 -0.4637 1.03528 337 -0.4135 0.70866 338 -0.3939 0.38624 339 -0.3884 0.29823 340 -0.3833 0.22341 341 -0.3355 -0.03459 342 -0.3301 -0.03134 343 -0.3264 -0.02828 344 -0.3229 -0.02509 345 -0.3198 -0.02218 346 -0.3152 -0.01806 347 -0.2928 -0.00465 348 -0.2902 -0.00381 349 -0.1709 -0.00000 350 -0.1390 -0.00000 351 -0.1340 -0.00000 352 -0.0952 -0.00000 353 -0.0904 -0.00000 354 -0.0694 -0.00000 355 -0.0609 -0.00000 356 -0.0586 -0.00000 357 0.1182 -0.00000 358 0.2511 -0.00000 359 0.2671 -0.00000 360 0.2695 -0.00000 361 0.3502 -0.00000 362 0.4131 -0.00000 363 0.4427 -0.00000 364 0.4639 -0.00000 365 0.5263 -0.00000 366 0.8190 -0.00000 367 1.1445 0.00000 368 1.2100 0.00000 369 1.2196 0.00000 370 1.3311 0.00000 371 1.3954 0.00000 372 1.4733 0.00000 373 1.5484 0.00000 374 1.5724 0.00000 375 1.5785 0.00000 376 1.6143 0.00000 377 1.7691 0.00000 378 1.8740 0.00000 379 1.9072 0.00000 380 1.9494 0.00000 381 2.0895 0.00000 382 2.1074 0.00000 383 2.5753 0.00000 384 2.5949 0.00000 385 2.6156 0.00000 386 2.6602 0.00000 387 2.8600 0.00000 388 2.9207 0.00000 389 3.1205 0.00000 390 3.1237 0.00000 391 3.1646 0.00000 392 3.1954 0.00000 393 3.5892 0.00000 394 3.6256 0.00000 395 3.7524 0.00000 396 3.8202 0.00000 397 3.8756 0.00000 398 3.9130 0.00000 399 3.9354 0.00000 400 4.0467 0.00000 401 4.0703 0.00000 402 4.1146 0.00000 403 4.8505 0.00000 404 4.8576 0.00000 405 5.0251 0.00000 406 5.0664 0.00000 407 5.1050 0.00000 408 5.2376 0.00000 409 5.2603 0.00000 410 5.2802 0.00000 411 5.3324 0.00000 412 5.4124 0.00000 413 5.5491 0.00000 414 5.5719 0.00000 415 5.5801 0.00000 416 5.6794 0.00000 417 5.7403 0.00000 418 5.7792 0.00000 419 5.7880 0.00000 420 5.7957 0.00000 421 5.8072 0.00000 422 5.8421 0.00000 423 5.8775 0.00000 424 5.9184 0.00000 425 5.9942 0.00000 426 6.0446 0.00000 427 6.0896 0.00000 428 6.2754 0.00000 429 6.4030 0.00000 430 6.4546 0.00000 431 6.4806 0.00000 432 6.5162 0.00000 433 6.5609 0.00000 434 6.5653 0.00000 435 6.5906 0.00000 436 6.6170 0.00000 437 6.6360 0.00000 438 6.6664 0.00000 439 6.7456 0.00000 440 6.7696 0.00000 441 6.7936 0.00000 442 6.8651 0.00000 443 6.9550 0.00000 444 7.0812 0.00000 445 7.1317 0.00000 446 7.2322 0.00000 447 7.3024 0.00000 448 7.4359 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -22.8932 1.00000 2 -20.8437 1.00000 3 -20.4242 1.00000 4 -18.7361 1.00000 5 -11.8812 1.00000 6 -9.7788 1.00000 7 -9.1009 1.00000 8 -8.9359 1.00000 9 -8.4893 1.00000 10 -8.4867 1.00000 11 -8.4240 1.00000 12 -8.2198 1.00000 13 -7.7867 1.00000 14 -7.5979 1.00000 15 -7.5962 1.00000 16 -7.4729 1.00000 17 -7.3273 1.00000 18 -7.2852 1.00000 19 -7.2729 1.00000 20 -7.2609 1.00000 21 -7.2570 1.00000 22 -7.1308 1.00000 23 -7.0807 1.00000 24 -7.0773 1.00000 25 -7.0240 1.00000 26 -6.9242 1.00000 27 -6.9210 1.00000 28 -6.8881 1.00000 29 -6.8572 1.00000 30 -6.8557 1.00000 31 -6.7827 1.00000 32 -6.7545 1.00000 33 -6.7202 1.00000 34 -6.6650 1.00000 35 -6.6408 1.00000 36 -6.6312 1.00000 37 -6.5711 1.00000 38 -6.5311 1.00000 39 -6.5215 1.00000 40 -6.5092 1.00000 41 -6.4973 1.00000 42 -6.4758 1.00000 43 -6.3896 1.00000 44 -6.3796 1.00000 45 -6.3630 1.00000 46 -6.3240 1.00000 47 -6.2731 1.00000 48 -6.2712 1.00000 49 -6.2090 1.00000 50 -6.2073 1.00000 51 -6.1805 1.00000 52 -6.1788 1.00000 53 -6.1634 1.00000 54 -6.1577 1.00000 55 -6.1371 1.00000 56 -6.1262 1.00000 57 -6.1165 1.00000 58 -6.1134 1.00000 59 -6.1114 1.00000 60 -6.1065 1.00000 61 -6.1030 1.00000 62 -6.1009 1.00000 63 -6.0274 1.00000 64 -6.0226 1.00000 65 -5.9838 1.00000 66 -5.9483 1.00000 67 -5.9358 1.00000 68 -5.8844 1.00000 69 -5.8498 1.00000 70 -5.8382 1.00000 71 -5.7728 1.00000 72 -5.7672 1.00000 73 -5.7661 1.00000 74 -5.7544 1.00000 75 -5.6947 1.00000 76 -5.6907 1.00000 77 -5.5717 1.00000 78 -5.5683 1.00000 79 -5.4660 1.00000 80 -5.4551 1.00000 81 -5.4193 1.00000 82 -5.4019 1.00000 83 -5.3769 1.00000 84 -5.3461 1.00000 85 -5.3412 1.00000 86 -5.3152 1.00000 87 -5.2412 1.00000 88 -5.2359 1.00000 89 -5.2264 1.00000 90 -5.2092 1.00000 91 -5.1769 1.00000 92 -5.1696 1.00000 93 -5.1519 1.00000 94 -5.1451 1.00000 95 -5.1180 1.00000 96 -5.0580 1.00000 97 -5.0492 1.00000 98 -4.9965 1.00000 99 -4.9881 1.00000 100 -4.9471 1.00000 101 -4.9417 1.00000 102 -4.9157 1.00000 103 -4.9089 1.00000 104 -4.9063 1.00000 105 -4.8812 1.00000 106 -4.8732 1.00000 107 -4.7901 1.00000 108 -4.7849 1.00000 109 -4.7652 1.00000 110 -4.7586 1.00000 111 -4.7334 1.00000 112 -4.7215 1.00000 113 -4.6887 1.00000 114 -4.6677 1.00000 115 -4.6613 1.00000 116 -4.6291 1.00000 117 -4.5441 1.00000 118 -4.5331 1.00000 119 -4.5273 1.00000 120 -4.4879 1.00000 121 -4.4811 1.00000 122 -4.4159 1.00000 123 -4.4081 1.00000 124 -4.3483 1.00000 125 -4.3290 1.00000 126 -4.3171 1.00000 127 -4.3147 1.00000 128 -4.2936 1.00000 129 -4.2872 1.00000 130 -4.2383 1.00000 131 -4.2174 1.00000 132 -4.2123 1.00000 133 -4.2072 1.00000 134 -4.2026 1.00000 135 -4.1745 1.00000 136 -4.1524 1.00000 137 -4.1483 1.00000 138 -4.1409 1.00000 139 -4.1291 1.00000 140 -4.0995 1.00000 141 -4.0964 1.00000 142 -4.0698 1.00000 143 -4.0413 1.00000 144 -4.0305 1.00000 145 -3.9500 1.00000 146 -3.9258 1.00000 147 -3.9148 1.00000 148 -3.9092 1.00000 149 -3.9027 1.00000 150 -3.9009 1.00000 151 -3.8841 1.00000 152 -3.8616 1.00000 153 -3.8277 1.00000 154 -3.8208 1.00000 155 -3.8099 1.00000 156 -3.7891 1.00000 157 -3.7867 1.00000 158 -3.7599 1.00000 159 -3.7518 1.00000 160 -3.7278 1.00000 161 -3.7133 1.00000 162 -3.7073 1.00000 163 -3.7035 1.00000 164 -3.6953 1.00000 165 -3.6825 1.00000 166 -3.6690 1.00000 167 -3.6543 1.00000 168 -3.6503 1.00000 169 -3.5971 1.00000 170 -3.5863 1.00000 171 -3.5755 1.00000 172 -3.5675 1.00000 173 -3.5552 1.00000 174 -3.5468 1.00000 175 -3.5372 1.00000 176 -3.5246 1.00000 177 -3.5182 1.00000 178 -3.5089 1.00000 179 -3.4961 1.00000 180 -3.4473 1.00000 181 -3.4270 1.00000 182 -3.4149 1.00000 183 -3.3961 1.00000 184 -3.3888 1.00000 185 -3.3848 1.00000 186 -3.3724 1.00000 187 -3.3565 1.00000 188 -3.3558 1.00000 189 -3.3492 1.00000 190 -3.3303 1.00000 191 -3.3256 1.00000 192 -3.3228 1.00000 193 -3.3192 1.00000 194 -3.3110 1.00000 195 -3.2952 1.00000 196 -3.2474 1.00000 197 -3.2336 1.00000 198 -3.1527 1.00000 199 -3.1414 1.00000 200 -3.1281 1.00000 201 -3.0635 1.00000 202 -3.0561 1.00000 203 -3.0515 1.00000 204 -3.0382 1.00000 205 -3.0331 1.00000 206 -2.9900 1.00000 207 -2.9409 1.00000 208 -2.9344 1.00000 209 -2.9275 1.00000 210 -2.9260 1.00000 211 -2.8667 1.00000 212 -2.8006 1.00000 213 -2.7615 1.00000 214 -2.7586 1.00000 215 -2.7532 1.00000 216 -2.7445 1.00000 217 -2.7037 1.00000 218 -2.6831 1.00000 219 -2.6304 1.00000 220 -2.5935 1.00000 221 -2.5858 1.00000 222 -2.5798 1.00000 223 -2.5761 1.00000 224 -2.5743 1.00000 225 -2.5725 1.00000 226 -2.5684 1.00000 227 -2.5668 1.00000 228 -2.5601 1.00000 229 -2.5300 1.00000 230 -2.5249 1.00000 231 -2.5095 1.00000 232 -2.4865 1.00000 233 -2.4808 1.00000 234 -2.4649 1.00000 235 -2.4462 1.00000 236 -2.3811 1.00000 237 -2.3772 1.00000 238 -2.3756 1.00000 239 -2.3540 1.00000 240 -2.3169 1.00000 241 -2.2987 1.00000 242 -2.2841 1.00000 243 -2.2047 1.00000 244 -2.1966 1.00000 245 -2.1789 1.00000 246 -2.1515 1.00000 247 -2.1229 1.00000 248 -2.1182 1.00000 249 -2.1121 1.00000 250 -2.0863 1.00000 251 -2.0062 1.00000 252 -2.0038 1.00000 253 -1.9974 1.00000 254 -1.9688 1.00000 255 -1.9173 1.00000 256 -1.9121 1.00000 257 -1.8494 1.00000 258 -1.8085 1.00000 259 -1.8031 1.00000 260 -1.7876 1.00000 261 -1.7795 1.00000 262 -1.7690 1.00000 263 -1.7584 1.00000 264 -1.7368 1.00000 265 -1.7222 1.00000 266 -1.6578 1.00000 267 -1.6130 1.00000 268 -1.6085 1.00000 269 -1.6014 1.00000 270 -1.5943 1.00000 271 -1.5926 1.00000 272 -1.5813 1.00000 273 -1.5390 1.00000 274 -1.5285 1.00000 275 -1.5143 1.00000 276 -1.5053 1.00000 277 -1.5027 1.00000 278 -1.4967 1.00000 279 -1.4903 1.00000 280 -1.4691 1.00000 281 -1.4651 1.00000 282 -1.4581 1.00000 283 -1.4299 1.00000 284 -1.4101 1.00000 285 -1.3898 1.00000 286 -1.3729 1.00000 287 -1.3495 1.00000 288 -1.3353 1.00000 289 -1.3115 1.00000 290 -1.3064 1.00000 291 -1.2544 1.00000 292 -1.2455 1.00000 293 -1.2432 1.00000 294 -1.2311 1.00000 295 -1.2211 1.00000 296 -1.1919 1.00000 297 -1.0990 1.00000 298 -1.0717 1.00000 299 -1.0668 1.00000 300 -1.0323 1.00000 301 -1.0202 1.00000 302 -1.0173 1.00000 303 -0.9698 1.00000 304 -0.9641 1.00000 305 -0.9509 1.00000 306 -0.9087 1.00000 307 -0.9039 1.00000 308 -0.8853 1.00000 309 -0.8560 1.00000 310 -0.8369 1.00000 311 -0.8330 1.00000 312 -0.8085 1.00000 313 -0.7855 1.00000 314 -0.7837 1.00000 315 -0.7687 1.00000 316 -0.7666 1.00000 317 -0.7179 1.00000 318 -0.7117 1.00000 319 -0.7106 1.00000 320 -0.6891 1.00000 321 -0.6563 1.00000 322 -0.6322 1.00000 323 -0.6159 1.00000 324 -0.6065 1.00000 325 -0.5916 1.00000 326 -0.5860 1.00000 327 -0.5830 1.00000 328 -0.5755 1.00000 329 -0.5630 1.00002 330 -0.5374 1.00038 331 -0.5294 1.00083 332 -0.5264 1.00109 333 -0.5229 1.00149 334 -0.5144 1.00300 335 -0.4997 1.00855 336 -0.4709 1.03167 337 -0.4073 0.61100 338 -0.3934 0.37713 339 -0.3842 0.23617 340 -0.3790 0.16814 341 -0.3316 -0.03239 342 -0.3243 -0.02636 343 -0.3224 -0.02464 344 -0.3201 -0.02248 345 -0.3134 -0.01656 346 -0.3117 -0.01518 347 -0.2915 -0.00422 348 -0.2901 -0.00381 349 -0.1610 -0.00000 350 -0.1361 -0.00000 351 -0.1211 -0.00000 352 -0.1042 -0.00000 353 -0.1000 -0.00000 354 -0.0757 -0.00000 355 -0.0697 -0.00000 356 -0.0594 -0.00000 357 0.1119 -0.00000 358 0.2591 -0.00000 359 0.2681 -0.00000 360 0.2701 -0.00000 361 0.3427 -0.00000 362 0.4100 -0.00000 363 0.4420 -0.00000 364 0.4605 -0.00000 365 0.5262 -0.00000 366 0.8276 -0.00000 367 1.1436 0.00000 368 1.2090 0.00000 369 1.2155 0.00000 370 1.3259 0.00000 371 1.4253 0.00000 372 1.4887 0.00000 373 1.5326 0.00000 374 1.5708 0.00000 375 1.5767 0.00000 376 1.5990 0.00000 377 1.7670 0.00000 378 1.8873 0.00000 379 1.9009 0.00000 380 1.9491 0.00000 381 2.0816 0.00000 382 2.1041 0.00000 383 2.5748 0.00000 384 2.5928 0.00000 385 2.6143 0.00000 386 2.6548 0.00000 387 2.8370 0.00000 388 2.9396 0.00000 389 3.1215 0.00000 390 3.1253 0.00000 391 3.1730 0.00000 392 3.1844 0.00000 393 3.5786 0.00000 394 3.6339 0.00000 395 3.7645 0.00000 396 3.8132 0.00000 397 3.8649 0.00000 398 3.9056 0.00000 399 3.9151 0.00000 400 4.0503 0.00000 401 4.0795 0.00000 402 4.1152 0.00000 403 4.8548 0.00000 404 4.8585 0.00000 405 5.0059 0.00000 406 5.0564 0.00000 407 5.1501 0.00000 408 5.2321 0.00000 409 5.2585 0.00000 410 5.3032 0.00000 411 5.3076 0.00000 412 5.3957 0.00000 413 5.5410 0.00000 414 5.5665 0.00000 415 5.5913 0.00000 416 5.7163 0.00000 417 5.7386 0.00000 418 5.7749 0.00000 419 5.7873 0.00000 420 5.7926 0.00000 421 5.8058 0.00000 422 5.8226 0.00000 423 5.8684 0.00000 424 5.9190 0.00000 425 5.9841 0.00000 426 6.0528 0.00000 427 6.1110 0.00000 428 6.3081 0.00000 429 6.3928 0.00000 430 6.4623 0.00000 431 6.4976 0.00000 432 6.5362 0.00000 433 6.5532 0.00000 434 6.5698 0.00000 435 6.5922 0.00000 436 6.6099 0.00000 437 6.6265 0.00000 438 6.6944 0.00000 439 6.7433 0.00000 440 6.7538 0.00000 441 6.7957 0.00000 442 6.8507 0.00000 443 6.9755 0.00000 444 7.0804 0.00000 445 7.0882 0.00000 446 7.1778 0.00000 447 7.3195 0.00000 448 7.4294 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.8933 1.00000 2 -20.8437 1.00000 3 -20.4243 1.00000 4 -18.7361 1.00000 5 -11.8812 1.00000 6 -9.3182 1.00000 7 -9.3161 1.00000 8 -9.3086 1.00000 9 -8.9357 1.00000 10 -8.2260 1.00000 11 -7.9860 1.00000 12 -7.9756 1.00000 13 -7.9693 1.00000 14 -7.6192 1.00000 15 -7.6152 1.00000 16 -7.6117 1.00000 17 -7.2039 1.00000 18 -7.1502 1.00000 19 -7.1444 1.00000 20 -7.1415 1.00000 21 -7.1400 1.00000 22 -7.1340 1.00000 23 -7.1255 1.00000 24 -6.8700 1.00000 25 -6.8581 1.00000 26 -6.8568 1.00000 27 -6.8515 1.00000 28 -6.8336 1.00000 29 -6.8230 1.00000 30 -6.7887 1.00000 31 -6.7800 1.00000 32 -6.7772 1.00000 33 -6.7744 1.00000 34 -6.7716 1.00000 35 -6.7681 1.00000 36 -6.6935 1.00000 37 -6.6357 1.00000 38 -6.6340 1.00000 39 -6.6328 1.00000 40 -6.6284 1.00000 41 -6.6242 1.00000 42 -6.5829 1.00000 43 -6.5779 1.00000 44 -6.5727 1.00000 45 -6.4828 1.00000 46 -6.3357 1.00000 47 -6.3328 1.00000 48 -6.3294 1.00000 49 -6.3250 1.00000 50 -6.3233 1.00000 51 -6.3197 1.00000 52 -6.2047 1.00000 53 -6.2036 1.00000 54 -6.1992 1.00000 55 -6.1423 1.00000 56 -6.1387 1.00000 57 -6.1359 1.00000 58 -6.1354 1.00000 59 -6.1311 1.00000 60 -6.1129 1.00000 61 -5.9903 1.00000 62 -5.8619 1.00000 63 -5.8487 1.00000 64 -5.8353 1.00000 65 -5.8316 1.00000 66 -5.8310 1.00000 67 -5.8252 1.00000 68 -5.8226 1.00000 69 -5.8181 1.00000 70 -5.8096 1.00000 71 -5.7880 1.00000 72 -5.7832 1.00000 73 -5.7731 1.00000 74 -5.7016 1.00000 75 -5.6977 1.00000 76 -5.6957 1.00000 77 -5.6804 1.00000 78 -5.6781 1.00000 79 -5.6748 1.00000 80 -5.5723 1.00000 81 -5.5640 1.00000 82 -5.5550 1.00000 83 -5.4007 1.00000 84 -5.3512 1.00000 85 -5.3474 1.00000 86 -5.3184 1.00000 87 -5.2252 1.00000 88 -5.2199 1.00000 89 -5.2181 1.00000 90 -5.2172 1.00000 91 -5.2147 1.00000 92 -5.2120 1.00000 93 -5.2059 1.00000 94 -5.1969 1.00000 95 -5.1914 1.00000 96 -5.1755 1.00000 97 -5.1495 1.00000 98 -5.0646 1.00000 99 -5.0627 1.00000 100 -5.0620 1.00000 101 -4.9664 1.00000 102 -4.8775 1.00000 103 -4.8749 1.00000 104 -4.8691 1.00000 105 -4.8620 1.00000 106 -4.8568 1.00000 107 -4.8492 1.00000 108 -4.8383 1.00000 109 -4.7183 1.00000 110 -4.7125 1.00000 111 -4.7104 1.00000 112 -4.6920 1.00000 113 -4.5970 1.00000 114 -4.5876 1.00000 115 -4.5821 1.00000 116 -4.5076 1.00000 117 -4.4884 1.00000 118 -4.4866 1.00000 119 -4.4852 1.00000 120 -4.4794 1.00000 121 -4.4781 1.00000 122 -4.4749 1.00000 123 -4.4732 1.00000 124 -4.4664 1.00000 125 -4.4650 1.00000 126 -4.4630 1.00000 127 -4.4583 1.00000 128 -4.2663 1.00000 129 -4.1861 1.00000 130 -4.1803 1.00000 131 -4.1721 1.00000 132 -4.1580 1.00000 133 -4.1560 1.00000 134 -4.1493 1.00000 135 -4.1452 1.00000 136 -4.1393 1.00000 137 -4.1092 1.00000 138 -4.0869 1.00000 139 -4.0208 1.00000 140 -4.0140 1.00000 141 -4.0066 1.00000 142 -3.9995 1.00000 143 -3.9972 1.00000 144 -3.9950 1.00000 145 -3.9762 1.00000 146 -3.9154 1.00000 147 -3.9121 1.00000 148 -3.9093 1.00000 149 -3.9083 1.00000 150 -3.9040 1.00000 151 -3.9019 1.00000 152 -3.9002 1.00000 153 -3.8770 1.00000 154 -3.8703 1.00000 155 -3.8367 1.00000 156 -3.8326 1.00000 157 -3.8292 1.00000 158 -3.8250 1.00000 159 -3.8139 1.00000 160 -3.7826 1.00000 161 -3.7668 1.00000 162 -3.7572 1.00000 163 -3.7023 1.00000 164 -3.6900 1.00000 165 -3.6811 1.00000 166 -3.6577 1.00000 167 -3.6238 1.00000 168 -3.6200 1.00000 169 -3.6176 1.00000 170 -3.6146 1.00000 171 -3.6117 1.00000 172 -3.6101 1.00000 173 -3.6064 1.00000 174 -3.6042 1.00000 175 -3.5869 1.00000 176 -3.5799 1.00000 177 -3.5726 1.00000 178 -3.5410 1.00000 179 -3.5258 1.00000 180 -3.5241 1.00000 181 -3.5223 1.00000 182 -3.4715 1.00000 183 -3.4659 1.00000 184 -3.4561 1.00000 185 -3.4411 1.00000 186 -3.4389 1.00000 187 -3.4282 1.00000 188 -3.3831 1.00000 189 -3.3464 1.00000 190 -3.3125 1.00000 191 -3.2912 1.00000 192 -3.2863 1.00000 193 -3.2786 1.00000 194 -3.2644 1.00000 195 -3.1914 1.00000 196 -3.1820 1.00000 197 -3.1738 1.00000 198 -3.1725 1.00000 199 -3.1681 1.00000 200 -3.1363 1.00000 201 -3.1108 1.00000 202 -3.1026 1.00000 203 -3.0278 1.00000 204 -3.0235 1.00000 205 -3.0039 1.00000 206 -3.0004 1.00000 207 -2.9088 1.00000 208 -2.8787 1.00000 209 -2.8699 1.00000 210 -2.7354 1.00000 211 -2.6471 1.00000 212 -2.6236 1.00000 213 -2.6156 1.00000 214 -2.6045 1.00000 215 -2.5532 1.00000 216 -2.5446 1.00000 217 -2.5406 1.00000 218 -2.5394 1.00000 219 -2.5354 1.00000 220 -2.5292 1.00000 221 -2.5046 1.00000 222 -2.5021 1.00000 223 -2.4910 1.00000 224 -2.4452 1.00000 225 -2.4372 1.00000 226 -2.4326 1.00000 227 -2.4184 1.00000 228 -2.3991 1.00000 229 -2.3928 1.00000 230 -2.3829 1.00000 231 -2.3807 1.00000 232 -2.3762 1.00000 233 -2.3586 1.00000 234 -2.3485 1.00000 235 -2.3470 1.00000 236 -2.3369 1.00000 237 -2.2693 1.00000 238 -2.2585 1.00000 239 -2.2546 1.00000 240 -2.2491 1.00000 241 -2.2475 1.00000 242 -2.2430 1.00000 243 -2.2314 1.00000 244 -2.2199 1.00000 245 -2.1524 1.00000 246 -2.1227 1.00000 247 -2.1187 1.00000 248 -2.1096 1.00000 249 -2.1070 1.00000 250 -2.1041 1.00000 251 -2.0846 1.00000 252 -2.0751 1.00000 253 -2.0645 1.00000 254 -2.0538 1.00000 255 -2.0489 1.00000 256 -2.0171 1.00000 257 -2.0133 1.00000 258 -2.0087 1.00000 259 -1.9188 1.00000 260 -1.8110 1.00000 261 -1.7714 1.00000 262 -1.7225 1.00000 263 -1.6727 1.00000 264 -1.6614 1.00000 265 -1.6539 1.00000 266 -1.6262 1.00000 267 -1.6109 1.00000 268 -1.6038 1.00000 269 -1.6008 1.00000 270 -1.5982 1.00000 271 -1.5883 1.00000 272 -1.5631 1.00000 273 -1.5035 1.00000 274 -1.4877 1.00000 275 -1.4705 1.00000 276 -1.3925 1.00000 277 -1.3893 1.00000 278 -1.3852 1.00000 279 -1.3826 1.00000 280 -1.3778 1.00000 281 -1.3773 1.00000 282 -1.3678 1.00000 283 -1.3607 1.00000 284 -1.3257 1.00000 285 -1.2713 1.00000 286 -1.2577 1.00000 287 -1.2477 1.00000 288 -1.2344 1.00000 289 -1.2327 1.00000 290 -1.2280 1.00000 291 -1.2197 1.00000 292 -1.2131 1.00000 293 -1.2075 1.00000 294 -1.2070 1.00000 295 -1.1995 1.00000 296 -1.1847 1.00000 297 -1.1804 1.00000 298 -1.1768 1.00000 299 -1.1653 1.00000 300 -1.1224 1.00000 301 -1.1161 1.00000 302 -1.0687 1.00000 303 -0.9987 1.00000 304 -0.9353 1.00000 305 -0.9316 1.00000 306 -0.9256 1.00000 307 -0.9173 1.00000 308 -0.9097 1.00000 309 -0.8881 1.00000 310 -0.8178 1.00000 311 -0.8162 1.00000 312 -0.8100 1.00000 313 -0.7893 1.00000 314 -0.7411 1.00000 315 -0.7324 1.00000 316 -0.7308 1.00000 317 -0.7262 1.00000 318 -0.7219 1.00000 319 -0.7073 1.00000 320 -0.7025 1.00000 321 -0.6960 1.00000 322 -0.6796 1.00000 323 -0.6377 1.00000 324 -0.6330 1.00000 325 -0.6311 1.00000 326 -0.6260 1.00000 327 -0.6221 1.00000 328 -0.6166 1.00000 329 -0.5944 1.00000 330 -0.5909 1.00000 331 -0.5859 1.00000 332 -0.5803 1.00000 333 -0.5788 1.00000 334 -0.5756 1.00000 335 -0.5654 1.00002 336 -0.5615 1.00003 337 -0.5599 1.00003 338 -0.5567 1.00005 339 -0.5499 1.00010 340 -0.5332 1.00058 341 -0.5218 1.00163 342 -0.5192 1.00203 343 -0.4259 0.87192 344 -0.2923 -0.00447 345 -0.2878 -0.00317 346 -0.2830 -0.00216 347 -0.2793 -0.00158 348 -0.2785 -0.00148 349 -0.2619 -0.00031 350 -0.2356 -0.00002 351 -0.2339 -0.00001 352 -0.2264 -0.00000 353 0.0383 -0.00000 354 0.0436 -0.00000 355 0.0499 -0.00000 356 0.0552 -0.00000 357 0.0568 -0.00000 358 0.0635 -0.00000 359 0.2623 -0.00000 360 0.2716 -0.00000 361 0.2796 -0.00000 362 0.2831 -0.00000 363 0.2875 -0.00000 364 0.2890 -0.00000 365 0.3567 -0.00000 366 0.4081 -0.00000 367 0.4614 -0.00000 368 0.6451 -0.00000 369 0.8277 -0.00000 370 0.9127 -0.00000 371 1.0986 0.00000 372 1.3224 0.00000 373 1.3393 0.00000 374 1.3437 0.00000 375 1.3554 0.00000 376 1.4085 0.00000 377 1.4444 0.00000 378 1.6791 0.00000 379 2.3836 0.00000 380 2.4331 0.00000 381 2.4886 0.00000 382 2.5233 0.00000 383 2.6029 0.00000 384 2.7070 0.00000 385 2.8939 0.00000 386 2.9000 0.00000 387 2.9047 0.00000 388 3.3667 0.00000 389 3.3705 0.00000 390 3.3777 0.00000 391 3.5558 0.00000 392 3.6214 0.00000 393 3.6297 0.00000 394 3.6479 0.00000 395 3.6577 0.00000 396 3.7290 0.00000 397 3.8354 0.00000 398 3.8457 0.00000 399 3.8713 0.00000 400 4.0083 0.00000 401 4.2481 0.00000 402 4.2519 0.00000 403 4.2727 0.00000 404 4.4964 0.00000 405 4.5474 0.00000 406 4.5514 0.00000 407 4.9843 0.00000 408 5.1484 0.00000 409 5.2258 0.00000 410 5.3119 0.00000 411 5.3604 0.00000 412 5.4966 0.00000 413 5.5754 0.00000 414 5.6258 0.00000 415 5.6659 0.00000 416 5.6821 0.00000 417 5.7104 0.00000 418 5.7351 0.00000 419 5.7946 0.00000 420 5.8415 0.00000 421 5.8556 0.00000 422 5.9091 0.00000 423 6.1251 0.00000 424 6.2373 0.00000 425 6.2739 0.00000 426 6.2804 0.00000 427 6.3088 0.00000 428 6.3480 0.00000 429 6.3635 0.00000 430 6.3849 0.00000 431 6.4174 0.00000 432 6.4380 0.00000 433 6.4512 0.00000 434 6.4886 0.00000 435 6.6372 0.00000 436 6.7158 0.00000 437 6.7310 0.00000 438 6.7637 0.00000 439 6.7801 0.00000 440 6.8112 0.00000 441 6.8367 0.00000 442 6.9984 0.00000 443 7.1640 0.00000 444 7.3386 0.00000 445 7.4784 0.00000 446 7.6062 0.00000 447 7.8836 0.00000 448 7.9031 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 -6.771 0.000 -0.000 -0.012 0.000 -6.866 0.000 -0.000 0.000 -6.657 0.000 0.000 -0.012 0.000 -6.755 0.000 -0.000 0.000 -6.648 0.000 0.001 -0.000 0.000 -6.746 -0.012 0.000 0.000 -6.659 0.000 -0.012 0.000 0.000 0.000 -0.012 0.001 0.000 -6.771 0.000 -0.012 0.001 -6.866 0.000 -0.000 -0.012 0.000 -6.945 0.000 -0.000 0.000 -6.755 0.000 0.000 -0.012 0.000 -6.837 0.000 -0.000 0.000 -6.746 0.000 0.001 -0.000 0.000 -6.828 -0.012 0.000 0.000 -6.756 0.000 -0.012 0.000 0.000 0.000 -0.012 0.001 0.000 -6.866 0.000 -0.011 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 0.000 -0.001 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.005 0.001 0.000 -0.000 -0.001 0.000 0.001 0.000 -0.000 0.000 0.001 0.000 0.000 0.001 0.000 0.001 0.000 0.000 -0.000 -0.004 0.000 -0.000 0.000 -0.000 -0.004 0.001 0.000 -0.000 0.001 0.000 0.001 0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.771 0.000 -0.000 -0.012 0.000 -6.866 0.000 -0.000 0.000 -6.657 0.000 0.000 -0.012 0.000 -6.755 0.000 -0.000 0.000 -6.648 0.000 0.001 -0.000 0.000 -6.746 -0.012 0.000 0.000 -6.659 0.000 -0.012 0.000 0.000 0.000 -0.012 0.001 0.000 -6.771 0.000 -0.012 0.001 -6.866 0.000 -0.000 -0.012 0.000 -6.945 0.000 -0.000 0.000 -6.755 0.000 0.000 -0.012 0.000 -6.837 0.000 -0.000 0.000 -6.746 0.000 0.001 -0.000 0.000 -6.828 -0.012 0.000 0.000 -6.756 0.000 -0.012 0.000 0.000 0.000 -0.012 0.001 0.000 -6.866 0.000 -0.011 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 0.000 -0.001 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.005 0.001 0.000 -0.000 -0.001 0.000 0.001 0.000 -0.000 0.000 0.001 0.000 0.000 0.001 0.000 0.001 0.000 0.000 -0.000 -0.004 0.000 -0.000 0.000 -0.000 -0.004 0.001 0.000 -0.000 0.001 0.000 0.001 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.202 0.006 -0.000 -0.243 0.003 -2.162 -0.004 0.000 0.054 -0.002 0.000 -0.000 -0.000 -0.000 -0.051 0.000 0.006 4.048 0.002 0.004 -0.237 -0.004 -2.266 -0.001 -0.003 0.058 -0.000 0.000 -0.278 -0.000 -0.000 0.017 -0.000 0.002 4.430 -0.001 0.003 0.000 -0.001 -2.845 0.000 -0.002 0.834 -0.135 0.000 -0.345 0.000 0.000 -0.243 0.004 -0.001 4.029 0.004 0.063 -0.003 0.000 -2.253 -0.003 -0.000 -0.001 0.000 0.000 -0.278 0.000 0.003 -0.237 0.003 0.004 3.208 -0.002 0.050 -0.002 -0.003 -2.167 -0.001 0.001 -0.052 -0.000 0.000 0.003 -2.162 -0.004 0.000 0.063 -0.002 2.757 0.003 -0.000 0.074 0.001 0.000 -0.000 0.000 0.000 0.052 -0.000 -0.004 -2.266 -0.001 -0.003 0.050 0.003 2.309 0.001 0.002 0.077 0.000 -0.000 0.264 0.000 0.000 -0.018 0.000 -0.001 -2.845 0.000 -0.002 -0.000 0.001 3.039 0.000 0.002 -0.720 0.093 -0.000 0.397 -0.000 0.000 0.054 -0.003 0.000 -2.253 -0.003 0.074 0.002 0.000 2.300 0.002 0.001 -0.000 -0.000 -0.000 0.264 -0.000 -0.002 0.058 -0.002 -0.003 -2.167 0.001 0.077 0.002 0.002 2.761 0.000 0.000 0.052 0.000 -0.000 -0.003 0.000 -0.000 0.834 -0.000 -0.001 0.000 0.000 -0.720 0.001 0.000 2.337 -0.477 0.000 0.196 0.000 -0.000 -0.000 0.000 -0.135 -0.001 0.001 -0.000 -0.000 0.093 -0.000 0.000 -0.477 0.121 0.000 -0.071 -0.000 0.000 -0.000 -0.278 0.000 0.000 -0.052 0.000 0.264 -0.000 -0.000 0.052 0.000 0.000 0.282 -0.000 0.000 -0.015 -0.000 -0.000 -0.345 0.000 -0.000 0.000 0.000 0.397 -0.000 0.000 0.196 -0.071 -0.000 0.158 -0.000 0.000 -0.051 -0.000 0.000 -0.278 0.000 0.052 0.000 -0.000 0.264 -0.000 0.000 -0.000 0.000 -0.000 0.282 -0.000 0.000 0.017 0.000 0.000 0.003 -0.000 -0.018 0.000 -0.000 -0.003 -0.000 0.000 -0.015 0.000 -0.000 0.001 0.000 -0.000 0.009 0.000 0.000 -0.000 -0.000 -0.021 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 -0.000 0.017 -0.000 -0.003 -0.000 -0.000 -0.018 0.000 -0.000 0.000 -0.000 -0.000 -0.015 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) -37.80994 E6 (eV) : -19.9990 E8 (eV) : -17.8109 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 389091.82653388094.91104************ -440.60430 -12.42396 157.06411 Hartree399160.43884398408.27768************ -280.76688 -2.59071 155.87554 E(xc) -2989.40023 -2990.29604 -3008.42492 -0.72651 -0.00107 -0.06505 Local ************************805989.49848 707.69191 19.85401 -312.65908 n-local 311.04615 311.30313 247.80048 0.79702 1.93450 -0.89002 augment 3335.24058 3336.58654 3449.54733 0.53813 -1.35404 0.05152 Kinetic 9850.21262 9858.40666 10160.93084 17.63806 -9.07685 0.73785 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.76440 -39.67213 -26.77528 0.01911 0.00922 -0.02944 ------------------------------------------------------------------------------------- Total -69.06268 -71.19687 8.00795 4.58653 -3.64889 0.08543 in kB -35.77841 -36.88404 4.14858 2.37608 -1.89033 0.04426 external pressure = -22.84 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.369E+00 -.243E+00 0.288E+04 0.370E+00 0.250E+00 -.287E+04 -.704E-02 0.177E-02 -.113E+01 -.565E-04 -.538E-04 -.213E-02 -.186E+00 -.290E+00 0.288E+04 0.172E+00 0.296E+00 -.287E+04 0.103E-01 -.933E-02 -.112E+01 -.152E-04 -.121E-03 -.215E-02 -.290E+00 -.620E+00 0.288E+04 0.287E+00 0.608E+00 -.288E+04 0.738E-02 0.177E-01 -.113E+01 0.332E-05 -.807E-04 -.208E-02 0.154E-01 -.441E+00 0.288E+04 -.942E-03 0.467E+00 -.287E+04 -.995E-02 -.157E-01 -.115E+01 -.638E-04 -.433E-04 -.215E-02 -.361E+00 0.118E+00 0.288E+04 0.351E+00 -.144E+00 -.287E+04 0.484E-02 0.213E-01 -.113E+01 -.130E-03 0.204E-04 -.216E-02 -.598E+00 0.113E+00 0.288E+04 0.571E+00 -.117E+00 -.287E+04 0.234E-01 0.737E-02 -.120E+01 -.117E-03 0.200E-04 -.217E-02 -.599E+00 0.125E+00 0.288E+04 0.610E+00 -.134E+00 -.288E+04 -.913E-02 0.976E-02 -.118E+01 -.465E-04 -.242E-04 -.208E-02 0.358E-01 -.624E-01 0.287E+04 -.522E-01 0.683E-01 -.287E+04 0.100E-01 -.304E-02 -.114E+01 -.103E-03 -.213E-04 -.219E-02 0.842E-01 0.669E-01 0.288E+04 -.742E-01 -.317E-01 -.287E+04 -.121E-01 -.234E-01 -.115E+01 0.383E-04 0.592E-04 -.218E-02 0.301E+00 0.393E-01 0.288E+04 -.298E+00 -.205E-01 -.287E+04 -.938E-02 -.915E-02 -.115E+01 -.524E-05 0.238E-04 -.220E-02 0.874E-01 0.104E+00 0.288E+04 -.943E-01 -.976E-01 -.287E+04 0.158E-02 -.360E-02 -.116E+01 0.412E-04 -.277E-04 -.217E-02 0.345E+00 -.352E+00 0.288E+04 -.356E+00 0.369E+00 -.288E+04 0.124E-01 -.103E-01 -.115E+01 0.586E-04 0.575E-05 -.217E-02 0.561E-01 0.513E+00 0.288E+04 -.272E-01 -.527E+00 -.288E+04 -.236E-01 0.828E-02 -.117E+01 0.102E-03 0.840E-04 -.212E-02 0.321E+00 0.243E+00 0.288E+04 -.315E+00 -.250E+00 -.288E+04 0.394E-03 0.653E-02 -.114E+01 0.120E-03 0.354E-04 -.210E-02 0.504E+00 0.487E+00 0.288E+04 -.477E+00 -.483E+00 -.287E+04 -.243E-01 -.715E-02 -.114E+01 0.117E-03 0.370E-04 -.216E-02 0.644E+00 0.304E+00 0.288E+04 -.656E+00 -.302E+00 -.288E+04 0.115E-01 -.267E-02 -.112E+01 0.565E-04 0.879E-04 -.223E-02 0.558E+00 -.906E+00 0.106E+04 -.558E+00 0.895E+00 -.106E+04 -.525E-02 -.740E-02 -.266E+00 -.670E-04 -.734E-05 -.775E-02 -.210E+01 -.581E-01 0.106E+04 0.212E+01 0.740E-01 -.106E+04 -.125E-01 -.220E-01 -.258E+00 -.183E-03 -.188E-04 -.775E-02 -.191E+01 -.225E+01 0.106E+04 0.189E+01 0.226E+01 -.106E+04 0.143E-01 -.117E-01 -.243E+00 -.515E-04 -.140E-03 -.775E-02 0.204E+01 0.860E+00 0.106E+04 -.203E+01 -.854E+00 -.106E+04 0.291E-01 -.189E-01 -.171E+00 -.582E-04 0.595E-04 -.776E-02 0.400E+00 0.121E+01 0.106E+04 -.428E+00 -.119E+01 -.106E+04 0.101E-01 -.292E-01 -.254E+00 0.796E-04 -.344E-04 -.768E-02 0.255E+01 0.249E+01 0.106E+04 -.253E+01 -.247E+01 -.106E+04 -.304E-02 0.126E-01 -.182E+00 0.846E-04 0.415E-05 -.771E-02 -.169E+00 -.116E+01 0.106E+04 0.182E+00 0.120E+01 -.106E+04 0.357E-03 -.395E-01 -.265E+00 -.556E-04 -.119E-03 -.773E-02 -.115E+01 0.791E+00 0.106E+04 0.125E+01 -.732E+00 -.106E+04 -.317E-01 -.303E-01 -.293E+00 -.188E-03 -.366E-07 -.774E-02 -.187E+01 -.798E+00 0.107E+04 0.185E+01 0.845E+00 -.107E+04 0.223E-02 -.349E-01 -.249E+00 0.375E-04 -.651E-04 -.768E-02 -.504E+00 -.335E+01 0.106E+04 0.511E+00 0.334E+01 -.106E+04 -.932E-02 0.124E-02 -.246E+00 0.743E-04 -.917E-04 -.775E-02 0.199E+01 0.271E+00 0.107E+04 -.201E+01 -.272E+00 -.107E+04 -.107E-01 -.507E-02 -.173E+00 0.204E-03 0.276E-04 -.772E-02 0.185E+01 -.154E+01 0.106E+04 -.185E+01 0.152E+01 -.106E+04 0.476E-02 -.261E-01 -.217E+00 0.434E-04 0.352E-04 -.775E-02 -.262E+01 0.252E+01 0.106E+04 0.262E+01 -.250E+01 -.106E+04 0.110E-01 -.235E-01 -.285E+00 -.100E-03 0.843E-04 -.766E-02 0.779E-01 0.114E+01 0.106E+04 -.916E-01 -.113E+01 -.106E+04 0.157E-01 -.113E-01 -.270E+00 0.260E-04 0.128E-03 -.765E-02 0.114E+01 0.344E+01 0.106E+04 -.120E+01 -.341E+01 -.106E+04 0.151E-01 -.110E-01 -.262E+00 0.203E-03 0.829E-04 -.762E-02 -.361E+00 -.118E+01 0.106E+04 0.380E+00 0.115E+01 -.106E+04 -.847E-02 -.215E-02 -.281E+00 -.501E-04 0.496E-04 -.773E-02 0.732E+01 0.169E+02 -.755E+03 -.738E+01 -.168E+02 0.755E+03 0.612E-01 -.991E-01 0.220E+00 0.274E-03 -.892E-05 -.783E-02 0.149E+02 -.646E+01 -.759E+03 -.149E+02 0.646E+01 0.759E+03 -.589E-01 0.414E-01 0.228E+00 0.899E-04 0.235E-04 -.788E-02 0.122E+02 0.102E+02 -.777E+03 -.120E+02 -.101E+02 0.777E+03 -.149E+00 -.121E+00 0.246E+00 -.466E-04 -.841E-06 -.786E-02 0.385E+01 -.331E+01 -.770E+03 -.384E+01 0.328E+01 0.770E+03 -.129E-01 0.239E-01 0.461E+00 -.879E-04 -.245E-05 -.796E-02 0.136E+01 0.136E+02 -.772E+03 -.131E+01 -.135E+02 0.771E+03 -.520E-01 -.304E-01 0.487E+00 0.188E-03 0.145E-03 -.782E-02 -.209E+01 -.431E+01 -.781E+03 0.209E+01 0.431E+01 0.780E+03 0.296E-02 0.910E-02 0.485E+00 0.213E-04 0.183E-04 -.794E-02 0.361E+01 0.743E+01 -.776E+03 -.361E+01 -.745E+01 0.776E+03 0.828E-02 0.180E-01 0.473E+00 0.100E-03 -.238E-04 -.788E-02 0.665E+01 -.635E+01 -.773E+03 -.661E+01 0.637E+01 0.772E+03 -.293E-01 -.719E-02 0.506E+00 0.138E-04 0.163E-03 -.789E-02 -.140E+02 -.785E+01 -.762E+03 0.139E+02 0.782E+01 0.761E+03 0.376E-01 0.151E-01 0.453E+00 -.122E-03 -.154E-03 -.800E-02 -.105E+02 0.131E+02 -.748E+03 0.105E+02 -.131E+02 0.747E+03 -.514E-02 0.578E-02 0.562E+00 0.128E-04 -.696E-04 -.788E-02 -.476E+01 -.103E+02 -.743E+03 0.474E+01 0.103E+02 0.742E+03 0.481E-01 0.558E-02 0.276E+00 0.120E-03 -.142E-03 -.796E-02 -.826E+01 0.564E+01 -.771E+03 0.824E+01 -.566E+01 0.770E+03 0.126E-01 0.335E-01 0.518E+00 -.241E-03 -.537E-04 -.791E-02 -.663E+01 -.138E+02 -.771E+03 0.663E+01 0.138E+02 0.770E+03 0.217E-02 0.337E-01 0.479E+00 0.355E-05 -.114E-03 -.801E-02 -.143E+01 -.131E+01 -.778E+03 0.139E+01 0.132E+01 0.778E+03 0.391E-01 -.834E-02 0.516E+00 -.150E-03 0.269E-04 -.795E-02 0.196E+01 -.175E+02 -.767E+03 -.199E+01 0.175E+02 0.766E+03 0.353E-01 0.489E-01 0.470E+00 -.400E-04 0.313E-04 -.796E-02 -.370E+01 0.483E+01 -.778E+03 0.366E+01 -.480E+01 0.778E+03 0.108E-01 -.236E-01 0.428E+00 -.139E-03 0.153E-03 -.782E-02 -.798E+01 0.531E+02 -.242E+04 0.829E+01 -.533E+02 0.242E+04 -.296E+00 0.217E+00 0.137E+01 0.139E-03 -.166E-03 -.283E-02 0.210E+02 0.694E+02 -.259E+04 -.210E+02 -.696E+02 0.258E+04 -.425E-01 0.256E+00 0.107E+01 0.220E-03 0.796E-04 -.278E-02 0.785E+02 0.659E+02 -.248E+04 -.791E+02 -.669E+02 0.248E+04 0.585E+00 0.115E+01 0.275E+01 0.118E-03 -.517E-04 -.263E-02 -.193E+02 0.666E+02 -.259E+04 0.194E+02 -.667E+02 0.258E+04 -.260E-01 0.169E+00 0.810E+00 0.216E-04 0.990E-04 -.280E-02 0.165E+02 -.936E+02 -.248E+04 -.160E+02 0.946E+02 0.248E+04 -.309E+00 -.888E+00 0.144E+01 0.509E-04 -.702E-04 -.279E-02 0.970E+01 -.271E+02 -.262E+04 -.974E+01 0.272E+02 0.262E+04 0.698E-01 -.576E-01 0.956E+00 -.101E-03 0.205E-03 -.283E-02 0.551E+02 -.399E+02 -.257E+04 -.554E+02 0.402E+02 0.257E+04 0.288E+00 -.261E+00 0.107E+01 0.115E-04 0.376E-04 -.282E-02 0.704E+01 0.593E+01 -.263E+04 -.708E+01 -.595E+01 0.263E+04 0.335E-01 0.210E-01 0.984E+00 0.886E-04 0.196E-03 -.285E-02 0.179E+02 0.254E+02 -.262E+04 -.180E+02 -.257E+02 0.262E+04 0.106E+00 0.230E+00 0.109E+01 0.220E-04 0.592E-04 -.278E-02 0.114E+02 0.148E+02 -.260E+04 -.116E+02 -.148E+02 0.260E+04 0.242E+00 0.678E-02 0.113E+01 -.117E-03 -.495E-04 -.273E-02 -.207E+02 0.191E+02 -.262E+04 0.207E+02 -.192E+02 0.262E+04 -.286E-01 0.172E-01 0.102E+01 -.265E-03 0.798E-04 -.280E-02 -.736E+02 0.204E+02 -.254E+04 0.738E+02 -.203E+02 0.254E+04 -.179E+00 -.447E-01 0.932E+00 -.140E-03 -.172E-03 -.273E-02 -.112E+02 -.178E+02 -.263E+04 0.112E+02 0.177E+02 0.263E+04 0.170E-02 0.621E-01 0.100E+01 0.754E-04 0.247E-05 -.279E-02 -.512E+02 -.790E+02 -.252E+04 0.513E+02 0.789E+02 0.252E+04 -.853E-01 0.122E+00 0.163E+00 0.917E-05 -.165E-03 -.274E-02 -.564E+01 -.498E+02 -.261E+04 0.572E+01 0.499E+02 0.261E+04 -.963E-01 -.441E-01 0.999E+00 -.621E-04 -.242E-05 -.278E-02 -.267E+02 -.283E+02 -.261E+04 0.267E+02 0.283E+02 0.261E+04 0.273E-01 -.133E-02 0.999E+00 -.712E-04 -.652E-04 -.274E-02 -.181E+02 0.559E+02 -.276E+03 0.177E+02 -.543E+02 0.276E+03 -.449E+00 0.107E+01 0.121E+00 0.973E-05 -.128E-04 0.133E-03 -.482E+02 -.659E+02 -.241E+03 0.538E+02 0.732E+02 0.233E+03 -.373E+01 -.533E+01 0.607E+01 0.196E-04 -.246E-05 0.124E-03 -.335E+02 0.240E+02 -.313E+03 0.393E+02 -.256E+02 0.315E+03 -.657E+01 0.153E+01 -.228E+01 0.324E-04 -.184E-04 0.138E-03 0.234E+02 -.850E+02 -.324E+03 -.239E+02 0.895E+02 0.325E+03 0.586E-01 -.639E+01 -.188E+01 0.828E-05 0.191E-04 0.142E-03 -.231E+02 -.340E+02 -.161E+04 0.731E+00 0.210E+02 0.162E+04 0.204E+02 0.806E+01 -.876E+01 0.136E-03 -.121E-03 0.797E-03 0.170E+03 0.290E+02 -.184E+04 -.200E+03 -.522E+02 0.183E+04 0.310E+02 0.248E+02 0.113E+02 0.726E-04 -.587E-04 0.879E-03 -.316E+03 0.102E+03 -.160E+04 0.356E+03 -.114E+03 0.159E+04 -.395E+02 0.124E+02 0.736E+01 0.557E-04 -.251E-05 0.107E-02 0.181E+03 -.175E+03 -.164E+04 -.204E+03 0.191E+03 0.164E+04 0.258E+02 -.177E+02 -.287E+01 0.103E-03 -.107E-05 0.117E-02 0.348E+02 0.107E+03 -.172E+04 -.388E+02 -.122E+03 0.173E+04 0.157E+01 0.153E+02 -.118E+02 0.184E-03 -.104E-03 0.114E-02 ----------------------------------------------------------------------------------------------- -.289E+02 -.343E+02 0.671E+00 -.568E-13 -.213E-12 -.139E-10 0.289E+02 0.343E+02 -.346E+00 0.616E-03 -.297E-03 -.323E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02597 6.37459 0.03198 -0.005954 0.009611 -0.168522 9.64003 8.77476 0.03160 -0.003307 -0.003811 -0.188371 8.25440 6.37446 0.03221 0.004304 0.005998 -0.158918 6.86857 8.77510 0.03126 0.004405 0.009806 -0.191982 12.41170 3.97382 0.03199 -0.005651 -0.004565 -0.161048 11.02593 1.57365 0.03150 -0.003724 0.002875 -0.183347 9.64021 3.97403 0.03149 0.001480 0.000154 -0.187474 2.71058 1.57359 0.03178 -0.006587 0.002763 -0.165720 15.18360 8.77513 0.03197 -0.002076 0.011883 -0.164789 13.79760 6.37462 0.03194 -0.006384 0.009727 -0.167556 12.41177 8.77480 0.03177 -0.005273 0.002495 -0.178401 5.48251 6.37450 0.03206 0.001447 0.006796 -0.159334 8.25446 1.57347 0.03166 0.005510 -0.005754 -0.178860 6.86861 3.97400 0.03210 0.006590 -0.000108 -0.157256 5.48267 1.57358 0.03207 0.002749 -0.002646 -0.161689 4.09667 3.97402 0.03177 -0.000788 -0.000652 -0.175410 12.41180 7.17401 2.30424 -0.005707 -0.018365 0.133762 11.02617 4.77405 2.30392 0.008709 -0.006197 0.124238 9.64023 7.17436 2.30497 0.000241 -0.003175 0.163013 13.79896 4.77400 2.30587 0.043912 -0.013082 0.188578 11.02568 9.57458 2.30420 -0.018294 -0.011913 0.129993 4.09686 2.37457 2.30541 0.011093 0.031147 0.182421 8.25467 9.57478 2.30362 0.013804 -0.000475 0.108972 12.41340 2.37461 2.30569 0.065405 0.029200 0.195073 8.25381 4.77430 2.30456 -0.017707 0.012526 0.140851 6.86821 7.17413 2.30474 -0.002238 -0.014493 0.153094 5.48174 4.77393 2.30625 -0.024175 -0.006258 0.197336 15.18367 7.17297 2.30504 0.007497 -0.052997 0.153707 9.64019 2.37353 2.30403 0.011203 -0.009576 0.130472 13.79775 9.57473 2.30433 0.001960 -0.003707 0.142036 6.86725 2.37419 2.30507 -0.046799 0.016175 0.155401 16.56946 9.57404 2.30443 0.011016 -0.028649 0.139686 5.47932 3.17037 4.57098 0.003406 -0.002733 0.002810 4.09964 5.56603 4.57421 -0.019517 0.035290 -0.094319 2.71885 3.17162 4.57385 0.073023 0.012060 0.145886 12.41054 5.56663 4.55722 -0.004159 -0.003695 0.046638 6.87199 0.76895 4.55600 0.005110 0.009328 0.074530 11.02676 7.96767 4.55808 0.000156 0.006737 0.046833 4.09612 0.76537 4.55700 0.011320 0.001538 0.051364 13.79898 7.96968 4.55450 0.005006 0.008595 0.044569 9.63963 5.56511 4.55991 -0.001077 -0.014984 0.067138 8.25700 3.16661 4.55368 0.006165 -0.015820 0.051277 6.86826 5.56987 4.56664 0.021685 -0.043600 0.020846 11.02711 3.16543 4.55626 -0.008112 0.011396 0.065202 8.25338 7.96852 4.55788 0.000138 0.013366 0.036050 1.32265 0.76856 4.55389 0.002764 0.000473 0.063299 5.48112 7.96775 4.56002 0.005905 0.010763 0.041903 9.64120 0.76904 4.55973 -0.022956 0.006689 0.080818 6.89089 3.95040 6.85071 0.014861 -0.041552 -0.014798 5.48649 1.54220 6.85459 -0.024978 0.030629 0.013509 4.08901 3.95150 6.88914 0.006639 0.192229 -0.047669 8.25756 1.55652 6.87188 0.007777 0.071788 0.202909 5.48887 6.37996 6.86085 0.117175 0.100133 -0.292977 15.17940 8.76884 6.85851 0.027066 -0.030079 0.018003 13.78016 6.37211 6.85015 -0.013494 0.035140 -0.119753 12.41051 8.76047 6.86090 0.001376 0.006106 -0.025979 2.70514 1.54562 6.85613 0.007750 0.011119 0.019634 12.39849 3.95977 6.85853 0.008574 0.006195 0.007809 11.02679 1.55894 6.86365 0.001489 -0.001083 -0.040354 9.64708 3.95863 6.87091 -0.025742 0.002301 0.070885 9.64119 8.75622 6.86199 -0.002722 -0.002678 -0.018582 8.26724 6.36348 6.87210 -0.041581 0.006818 0.011572 6.87357 8.76446 6.85940 -0.017357 -0.030096 -0.002670 11.02428 6.36100 6.86454 -0.014669 -0.003176 -0.025972 7.93437 3.34414 9.36478 -0.845190 2.668087 -0.479525 7.79077 5.28608 9.12387 1.791199 1.997171 -1.351876 5.49600 4.60300 9.42813 -0.832060 -0.083274 -0.403418 4.55758 5.80976 9.38781 -0.484995 -1.854346 -0.708086 7.37259 4.71221 9.74908 -1.964315 -4.935130 -2.626837 4.55284 4.81154 9.11189 1.120591 1.658040 1.508427 8.91899 3.91554 11.15077 0.232250 0.820562 1.632406 6.24727 5.34151 11.53376 3.314578 -1.467468 0.956422 7.48424 4.25229 11.43829 -2.509743 0.842430 1.282121 ----------------------------------------------------------------------------------- total drift: 0.000623 -0.000322 0.001793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -449.6056498191 eV energy without entropy= -449.6055296887 energy(sigma->0) = -449.60560978 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.217 7.204 7.796 5 0.376 0.217 7.203 7.796 6 0.377 0.216 7.205 7.798 7 0.376 0.217 7.204 7.796 8 0.376 0.217 7.203 7.796 9 0.376 0.217 7.204 7.797 10 0.376 0.217 7.203 7.796 11 0.376 0.217 7.203 7.796 12 0.376 0.217 7.203 7.796 13 0.376 0.216 7.204 7.797 14 0.376 0.217 7.203 7.796 15 0.376 0.217 7.203 7.796 16 0.377 0.216 7.203 7.796 17 0.367 0.277 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.199 7.841 21 0.367 0.276 7.199 7.842 22 0.366 0.275 7.199 7.841 23 0.367 0.276 7.199 7.842 24 0.367 0.276 7.198 7.841 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.199 7.841 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.200 7.841 29 0.367 0.277 7.196 7.840 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.200 7.842 32 0.367 0.277 7.197 7.841 33 0.365 0.273 7.196 7.834 34 0.365 0.271 7.200 7.836 35 0.366 0.275 7.189 7.829 36 0.365 0.273 7.198 7.836 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.197 7.835 39 0.365 0.273 7.197 7.836 40 0.366 0.273 7.198 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.273 7.198 7.837 43 0.365 0.272 7.198 7.836 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.366 0.273 7.197 7.836 47 0.366 0.274 7.195 7.835 48 0.366 0.273 7.198 7.837 49 0.371 0.217 7.217 7.805 50 0.374 0.213 7.207 7.794 51 0.352 0.218 7.194 7.764 52 0.373 0.216 7.200 7.790 53 0.368 0.211 7.222 7.801 54 0.375 0.215 7.203 7.793 55 0.375 0.212 7.212 7.799 56 0.376 0.215 7.200 7.792 57 0.375 0.213 7.204 7.792 58 0.374 0.213 7.205 7.793 59 0.375 0.214 7.202 7.791 60 0.374 0.216 7.203 7.793 61 0.376 0.215 7.201 7.792 62 0.379 0.219 7.209 7.807 63 0.375 0.215 7.201 7.791 64 0.376 0.215 7.201 7.792 65 0.649 0.132 0.054 0.835 66 1.178 0.711 0.380 2.269 67 1.115 0.624 0.324 2.063 68 1.092 0.540 0.302 1.933 69 0.153 0.635 0.000 0.788 70 0.149 0.631 0.000 0.780 71 0.156 0.621 0.000 0.777 72 0.157 0.608 0.000 0.765 73 0.535 0.637 0.098 1.270 -------------------------------------------------- tot 28.89 20.82 462.03 511.74 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): 6608.228 User time (sec): 5384.363 System time (sec): 1223.865 Elapsed time (sec): 6622.094 Maximum memory used (kb): 218516. Average memory used (kb): N/A Minor page faults: 445557 Major page faults: 9 Voluntary context switches: 3842