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 2024.09.16 09:00:37 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 0.662 0.663 0.002- 17 2.77 19 2.77 18 2.77 10 2.77 3 2.77 11 2.77 7 2.77 2 2.77 5 2.77 2 0.412 0.913 0.002- 21 2.77 23 2.77 19 2.77 11 2.77 4 2.77 15 2.77 3 2.77 8 2.77 1 2.77 3 0.412 0.663 0.002- 19 2.77 26 2.77 25 2.77 12 2.77 1 2.77 14 2.77 2 2.77 7 2.77 4 2.77 4 0.162 0.913 0.002- 23 2.77 32 2.77 26 2.77 9 2.77 2 2.77 12 2.77 8 2.77 3 2.77 6 2.77 5 0.912 0.413 0.002- 20 2.77 18 2.77 24 2.77 16 2.77 7 2.77 6 2.77 10 2.77 8 2.77 1 2.77 6 0.912 0.163 0.002- 24 2.77 29 2.77 32 2.77 13 2.77 8 2.77 5 2.77 9 2.77 4 2.77 7 2.77 7 0.662 0.413 0.002- 18 2.77 25 2.77 29 2.77 14 2.77 5 2.77 1 2.77 13 2.77 6 2.77 3 2.77 8 0.162 0.163 0.002- 22 2.77 24 2.77 23 2.77 15 2.77 6 2.77 16 2.77 4 2.77 2 2.77 5 2.77 9 0.912 0.913 0.002- 32 2.77 30 2.77 28 2.77 11 2.77 4 2.77 6 2.77 10 2.77 13 2.77 12 2.77 10 0.912 0.663 0.002- 28 2.77 17 2.77 20 2.77 12 2.77 1 2.77 5 2.77 9 2.77 16 2.77 11 2.77 11 0.662 0.913 0.002- 30 2.77 21 2.77 17 2.77 9 2.77 2 2.77 13 2.77 1 2.77 15 2.77 10 2.77 12 0.162 0.663 0.002- 26 2.77 28 2.77 27 2.77 10 2.77 3 2.77 16 2.77 4 2.77 9 2.77 14 2.77 13 0.662 0.163 0.002- 29 2.77 31 2.77 30 2.77 15 2.77 6 2.77 7 2.77 11 2.77 9 2.77 14 2.77 14 0.412 0.413 0.002- 25 2.77 27 2.77 31 2.77 16 2.77 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 15 0.412 0.163 0.002- 31 2.77 22 2.77 21 2.77 13 2.77 8 2.77 14 2.77 2 2.77 16 2.77 11 2.77 16 0.162 0.413 0.002- 27 2.77 20 2.77 22 2.77 14 2.77 5 2.77 8 2.77 12 2.77 15 2.77 10 2.77 17 0.745 0.747 0.079- 40 2.76 38 2.77 36 2.77 1 2.77 10 2.77 11 2.77 28 2.77 19 2.77 30 2.77 18 2.77 21 2.77 20 2.77 18 0.745 0.497 0.079- 36 2.76 41 2.77 44 2.77 7 2.77 5 2.77 1 2.77 25 2.77 20 2.77 29 2.77 17 2.77 24 2.77 19 2.77 19 0.495 0.747 0.079- 38 2.77 45 2.77 3 2.77 1 2.77 2 2.77 17 2.77 26 2.77 25 2.77 21 2.77 18 2.77 23 2.77 41 2.77 20 0.995 0.497 0.079- 36 2.76 5 2.77 16 2.77 10 2.77 27 2.77 18 2.77 28 2.77 24 2.77 17 2.77 22 2.77 35 2.78 34 2.78 21 0.495 0.997 0.079- 39 2.76 37 2.77 38 2.77 2 2.77 11 2.77 15 2.77 30 2.77 23 2.77 31 2.77 19 2.77 17 2.77 22 2.77 22 0.245 0.247 0.079- 39 2.77 8 2.77 15 2.77 16 2.77 31 2.77 24 2.77 23 2.77 27 2.77 21 2.77 20 2.77 35 2.77 33 2.78 23 0.245 0.997 0.079- 39 2.76 46 2.76 45 2.77 4 2.77 2 2.77 8 2.77 32 2.77 21 2.77 22 2.77 26 2.77 24 2.77 19 2.77 24 0.995 0.247 0.079- 44 2.76 46 2.77 6 2.77 8 2.77 5 2.77 22 2.77 29 2.77 20 2.77 32 2.77 18 2.77 23 2.77 35 2.78 25 0.495 0.497 0.079- 41 2.77 42 2.77 14 2.77 7 2.77 3 2.77 18 2.77 27 2.77 19 2.77 31 2.77 29 2.77 26 2.77 43 2.78 26 0.245 0.747 0.079- 45 2.76 47 2.77 12 2.77 3 2.77 4 2.77 19 2.77 28 2.77 27 2.77 23 2.77 25 2.77 32 2.77 43 2.78 27 0.245 0.497 0.079- 16 2.77 14 2.77 12 2.77 20 2.77 25 2.77 22 2.77 26 2.77 28 2.77 31 2.77 43 2.77 34 2.78 33 2.78 28 0.995 0.747 0.079- 40 2.76 47 2.77 10 2.77 12 2.77 9 2.77 17 2.77 26 2.77 20 2.77 32 2.77 30 2.77 27 2.77 34 2.79 29 0.745 0.247 0.079- 42 2.76 44 2.76 48 2.77 13 2.77 6 2.77 7 2.77 31 2.77 24 2.77 18 2.77 30 2.77 32 2.77 25 2.77 30 0.745 0.997 0.079- 37 2.76 48 2.77 40 2.77 11 2.77 9 2.77 13 2.77 32 2.77 21 2.77 17 2.77 29 2.77 28 2.77 31 2.77 31 0.495 0.247 0.079- 42 2.76 37 2.77 15 2.77 13 2.77 14 2.77 22 2.77 29 2.77 25 2.77 21 2.77 27 2.77 30 2.77 33 2.78 32 0.995 0.997 0.079- 46 2.76 48 2.77 9 2.77 4 2.77 6 2.77 23 2.77 30 2.77 28 2.77 24 2.77 29 2.77 26 2.77 47 2.78 33 0.328 0.330 0.158- 35 2.77 34 2.77 43 2.77 42 2.77 37 2.78 39 2.78 22 2.78 31 2.78 27 2.78 49 2.79 50 2.80 51 2.81 34 0.079 0.579 0.158- 33 2.77 43 2.77 35 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78 28 2.79 55 2.79 53 2.80 51 2.82 35 0.079 0.330 0.158- 33 2.77 34 2.77 36 2.77 39 2.77 22 2.77 44 2.78 46 2.78 24 2.78 20 2.78 58 2.80 51 2.80 57 2.81 36 0.829 0.579 0.157- 18 2.76 20 2.76 35 2.77 41 2.77 17 2.77 44 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.579 0.079 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 33 2.78 38 2.78 39 2.78 50 2.79 52 2.81 56 2.81 38 0.579 0.829 0.157- 17 2.77 19 2.77 36 2.77 21 2.77 40 2.77 39 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.829 0.829 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78 34 2.78 55 2.80 54 2.80 56 2.81 41 0.579 0.579 0.157- 25 2.77 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 38 2.77 45 2.77 62 2.80 64 2.81 60 2.81 42 0.579 0.329 0.157- 29 2.76 31 2.76 41 2.77 25 2.77 37 2.77 48 2.77 44 2.77 33 2.77 43 2.78 49 2.79 60 2.81 52 2.82 43 0.328 0.580 0.158- 34 2.77 47 2.77 45 2.77 33 2.77 41 2.77 27 2.77 42 2.78 25 2.78 26 2.78 49 2.80 53 2.81 62 2.81 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 42 2.77 36 2.77 18 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.329 0.829 0.157- 26 2.76 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 38 2.77 41 2.77 46 2.77 63 2.80 61 2.80 62 2.82 46 0.078 0.079 0.157- 32 2.76 23 2.76 44 2.77 24 2.77 48 2.77 39 2.77 47 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.079 0.829 0.157- 28 2.77 43 2.77 34 2.77 26 2.77 40 2.77 45 2.77 48 2.77 46 2.77 32 2.78 54 2.80 63 2.80 53 2.81 48 0.829 0.079 0.157- 32 2.77 30 2.77 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77 47 2.77 54 2.80 52 2.80 59 2.80 49 0.415 0.411 0.236- 52 2.76 60 2.76 62 2.78 50 2.79 42 2.79 33 2.79 51 2.80 43 2.80 53 2.80 50 0.414 0.160 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80 33 2.80 51 0.162 0.410 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81 34 2.82 52 0.663 0.161 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.663 0.237- 68 2.64 63 2.77 54 2.77 62 2.79 55 2.79 34 2.80 51 2.80 49 2.80 47 2.81 43 2.81 54 0.911 0.913 0.236- 52 2.75 59 2.77 56 2.77 53 2.77 55 2.78 63 2.79 40 2.80 48 2.80 47 2.80 55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80 40 2.80 56 0.662 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 58 2.76 54 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.663 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 42 2.81 41 2.81 61 0.413 0.911 0.236- 62 2.76 50 2.76 63 2.77 57 2.77 64 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.662 0.237- 66 2.55 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80 43 2.81 45 2.82 63 0.163 0.912 0.236- 57 2.75 61 2.77 53 2.77 59 2.77 62 2.78 54 2.79 45 2.80 47 2.80 46 2.81 64 0.662 0.662 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.77 41 2.81 36 2.81 38 2.81 65 0.560 0.343 0.321- 66 2.03 66 0.433 0.553 0.316- 69 0.93 65 2.03 62 2.55 67 0.246 0.495 0.324- 70 0.86 68 1.34 68 0.122 0.613 0.323- 70 0.83 67 1.34 53 2.64 69 0.431 0.509 0.343- 66 0.93 70 0.160 0.530 0.315- 68 0.83 67 0.86 71 0.584 0.404 0.377- 72 0.336 0.515 0.384- 73 1.01 73 0.441 0.462 0.387- 72 1.01 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661621020 0.663254370 0.001552690 0.411621020 0.913254370 0.001552690 0.411621020 0.663254370 0.001552690 0.161621020 0.913254370 0.001552690 0.911621020 0.413254370 0.001552690 0.911621020 0.163254370 0.001552690 0.661621020 0.413254370 0.001552690 0.161621020 0.163254370 0.001552690 0.911621020 0.913254370 0.001552690 0.911621020 0.663254370 0.001552690 0.661621020 0.913254370 0.001552690 0.161621020 0.663254370 0.001552690 0.661621020 0.163254370 0.001552690 0.411621020 0.413254370 0.001552690 0.411621020 0.163254370 0.001552690 0.161621020 0.413254370 0.001552690 0.744952380 0.746585730 0.079449020 0.744952380 0.496585730 0.079449020 0.494952380 0.746585730 0.079449020 0.994952380 0.496585730 0.079449020 0.494952380 0.996585730 0.079449020 0.244952380 0.246585730 0.079449020 0.244952380 0.996585730 0.079449020 0.994952380 0.246585730 0.079449020 0.494952380 0.496585730 0.079449020 0.244952380 0.746585730 0.079449020 0.244952380 0.496585730 0.079449020 0.994952380 0.746585730 0.079449020 0.744952380 0.246585730 0.079449020 0.744952380 0.996585730 0.079449020 0.494952380 0.246585730 0.079449020 0.994952380 0.996585730 0.079449020 0.328343740 0.329532550 0.157652640 0.079048290 0.579086190 0.157822510 0.078921470 0.329580280 0.157535780 0.828559200 0.579043000 0.157109100 0.578809200 0.079412550 0.157092510 0.578678740 0.829135730 0.157158520 0.328587380 0.079107550 0.157121370 0.828573290 0.829391190 0.157052840 0.578669650 0.578981190 0.157192780 0.578710110 0.329304370 0.157090350 0.328334650 0.579531640 0.157562470 0.828809650 0.328974820 0.157100450 0.328529650 0.829203460 0.157156710 0.078289200 0.079368460 0.157012440 0.078567380 0.829057090 0.157295930 0.828644650 0.079467550 0.157153110 0.414663290 0.410729820 0.236223060 0.413533740 0.159938910 0.236250830 0.162198740 0.410482550 0.237322390 0.662854650 0.161170280 0.236617990 0.161546470 0.663444370 0.236873710 0.911158290 0.912901640 0.236304570 0.910071020 0.662806640 0.236131810 0.662097830 0.911778910 0.236471200 0.162496020 0.160404370 0.236286180 0.911220110 0.411649820 0.236366970 0.912417380 0.161700280 0.236581210 0.663208740 0.411587550 0.236735930 0.412595110 0.911353910 0.236496090 0.413638290 0.662133910 0.236782100 0.162630110 0.912380280 0.236385360 0.662180110 0.661771190 0.236593110 0.559664650 0.343343910 0.321043190 0.433307830 0.552806640 0.315663420 0.245933740 0.494508910 0.323855350 0.122495110 0.612898460 0.322650710 0.430774650 0.509400730 0.342651730 0.160400560 0.529586640 0.315140810 0.584473600 0.404433810 0.376844640 0.336045870 0.515395170 0.384443980 0.441307690 0.462091530 0.386928290 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66162102 0.66325437 0.00155269 0.41162102 0.91325437 0.00155269 0.41162102 0.66325437 0.00155269 0.16162102 0.91325437 0.00155269 0.91162102 0.41325437 0.00155269 0.91162102 0.16325437 0.00155269 0.66162102 0.41325437 0.00155269 0.16162102 0.16325437 0.00155269 0.91162102 0.91325437 0.00155269 0.91162102 0.66325437 0.00155269 0.66162102 0.91325437 0.00155269 0.16162102 0.66325437 0.00155269 0.66162102 0.16325437 0.00155269 0.41162102 0.41325437 0.00155269 0.41162102 0.16325437 0.00155269 0.16162102 0.41325437 0.00155269 0.74495238 0.74658573 0.07944902 0.74495238 0.49658573 0.07944902 0.49495238 0.74658573 0.07944902 0.99495238 0.49658573 0.07944902 0.49495238 0.99658573 0.07944902 0.24495238 0.24658573 0.07944902 0.24495238 0.99658573 0.07944902 0.99495238 0.24658573 0.07944902 0.49495238 0.49658573 0.07944902 0.24495238 0.74658573 0.07944902 0.24495238 0.49658573 0.07944902 0.99495238 0.74658573 0.07944902 0.74495238 0.24658573 0.07944902 0.74495238 0.99658573 0.07944902 0.49495238 0.24658573 0.07944902 0.99495238 0.99658573 0.07944902 0.32834374 0.32953255 0.15765264 0.07904829 0.57908619 0.15782251 0.07892147 0.32958028 0.15753578 0.82855920 0.57904300 0.15710910 0.57880920 0.07941255 0.15709251 0.57867874 0.82913573 0.15715852 0.32858738 0.07910755 0.15712137 0.82857329 0.82939119 0.15705284 0.57866965 0.57898119 0.15719278 0.57871011 0.32930437 0.15709035 0.32833465 0.57953164 0.15756247 0.82880965 0.32897482 0.15710045 0.32852965 0.82920346 0.15715671 0.07828920 0.07936846 0.15701244 0.07856738 0.82905709 0.15729593 0.82864465 0.07946755 0.15715311 0.41466329 0.41072982 0.23622306 0.41353374 0.15993891 0.23625083 0.16219874 0.41048255 0.23732239 0.66285465 0.16117028 0.23661799 0.16154647 0.66344437 0.23687371 0.91115829 0.91290164 0.23630457 0.91007102 0.66280664 0.23613181 0.66209783 0.91177891 0.23647120 0.16249602 0.16040437 0.23628618 0.91122011 0.41164982 0.23636697 0.91241738 0.16170028 0.23658121 0.66320874 0.41158755 0.23673593 0.41259511 0.91135391 0.23649609 0.41363829 0.66213391 0.23678210 0.16263011 0.91238028 0.23638536 0.66218011 0.66177119 0.23659311 0.55966465 0.34334391 0.32104319 0.43330783 0.55280664 0.31566342 0.24593374 0.49450891 0.32385535 0.12249511 0.61289846 0.32265071 0.43077465 0.50940073 0.34265173 0.16040056 0.52958664 0.31514081 0.58447360 0.40443381 0.37684464 0.33604587 0.51539517 0.38444398 0.44130769 0.46209153 0.38692829 position of ions in cartesian coordinates (Angst): 11.01204242 6.36826100 0.04510939 9.62617996 8.76864511 0.04510939 8.24031765 6.36826100 0.04510939 6.85445518 8.76864511 0.04510939 12.39790488 3.96787689 0.04510939 11.01204257 1.56749278 0.04510939 9.62618011 3.96787689 0.04510939 2.69686825 1.56749278 0.04510939 15.16962950 8.76864511 0.04510939 13.78376719 6.36826100 0.04510939 12.39790473 8.76864511 0.04510939 5.46859287 6.36826100 0.04510939 8.24031780 1.56749278 0.04510939 6.85445534 3.96787689 0.04510939 5.46859303 1.56749278 0.04510939 4.08273056 3.96787689 0.04510939 12.39787196 7.16837009 2.30818565 11.01200965 4.76798598 2.30818565 9.62614719 7.16837009 2.30818565 13.78373442 4.76798598 2.30818565 11.01200950 9.56875420 2.30818565 4.08269780 2.36760187 2.30818565 8.24028473 9.56875420 2.30818565 12.39787211 2.36760187 2.30818565 8.24028488 4.76798598 2.30818565 6.85442242 7.16837009 2.30818565 5.46856011 4.76798598 2.30818565 15.16959673 7.16837009 2.30818565 9.62614734 2.36760187 2.30818565 13.78373427 9.56875420 2.30818565 6.85442257 2.36760187 2.30818565 16.55545904 9.56875420 2.30818565 5.46706088 3.16401879 4.58018942 4.08653531 5.56011716 4.58512455 2.70200593 3.16447707 4.57679436 12.39604772 5.55970246 4.56439827 6.85741863 0.76248249 4.56391629 11.01202463 7.96097693 4.56583404 4.08154381 0.75955402 4.56475475 13.78399642 7.96342973 4.56276379 9.62520485 5.55910899 4.56682938 8.24158265 3.16182791 4.56385354 6.85281736 5.56439416 4.57756977 11.01258417 3.15866372 4.56414697 8.23902237 7.96162724 4.56578146 1.30795949 0.76205916 4.56159007 5.46690451 7.96022186 4.56982614 9.62762395 0.76301058 4.56567687 6.87418996 3.94363733 6.86284962 5.47142007 1.53565927 6.86365641 4.07377024 3.94126316 6.89478781 8.24244188 1.54748232 6.87432329 5.46881960 6.37008529 6.88175257 15.16254392 8.76525836 6.86521768 13.76410053 6.36396211 6.86019859 12.39501193 8.75447843 6.87005869 2.69077046 1.54012840 6.86468341 12.38456529 3.95247075 6.86703055 11.01225671 1.55257113 6.87325474 9.63454307 3.95187286 6.87774973 9.62644449 8.75039778 6.87078180 8.25647170 6.35750287 6.87909108 6.86079739 8.76025251 6.86756483 11.01001906 6.35402020 6.87360047 8.10825504 3.29662906 9.32707897 7.86849573 5.30779310 9.17078367 5.46792760 4.74804532 9.40877900 4.75566243 5.88476690 9.37378130 7.59979216 4.89102967 9.95485917 4.71408148 5.08484542 9.15560059 8.72195812 3.88318596 10.94824567 6.58277361 4.94858551 11.16902483 7.45431477 4.43678866 11.24120003 -------------------------------------------------------------------------------------------------------- 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 4643 (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 : 9056 total energy-change (2. order) : 0.4306686E+04 (-0.2545205E+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 234, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14454.025579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009725 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201760 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405246.94996094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17884175 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00025262 eigenvalues EBANDS = 2422.49490773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4306.68566662 eV energy without entropy = 4306.68541400 energy(sigma->0) = 4306.68558241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4381508E+04 (-0.3981680E+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 234, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14454.025579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009725 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201760 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405246.94996094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17884175 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00078960 eigenvalues EBANDS = -1959.01365911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -74.82236324 eV energy without entropy = -74.82315284 energy(sigma->0) = -74.82262644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.3305649E+03 (-0.3081579E+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 234, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14454.025579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009725 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201760 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405246.94996094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17884175 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01328219 eigenvalues EBANDS = -2289.59103395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.38724549 eV energy without entropy = -405.40052768 energy(sigma->0) = -405.39167288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10672 total energy-change (2. order) :-0.8549292E+01 (-0.8457835E+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 234, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14454.025579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009725 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201760 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405246.94996094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17884175 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01376096 eigenvalues EBANDS = -2298.14080518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93653794 eV energy without entropy = -413.95029890 energy(sigma->0) = -413.94112493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.3025686E+00 (-0.3018353E+00) number of electron 674.0000008 magnetization 69.8712301 augmentation part 188.7541421 magnetization 53.7603089 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14454.025579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12897E+02 rms(broyden)= 0.12897E+02 rms(prec ) = 0.12962E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201760 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405246.94996094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17884175 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01355594 eigenvalues EBANDS = -2298.44316873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23910652 eV energy without entropy = -414.25266246 energy(sigma->0) = -414.24362516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9676 total energy-change (2. order) : 0.4666533E+02 (-0.1128114E+02) number of electron 674.0000008 magnetization 66.7941619 augmentation part 200.3280604 magnetization 51.5129639 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.073457 electrons x Angstroem Tr[quadrupol] -14441.245146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033711 eV added-field ion interaction 5.813580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90563E+01 rms(broyden)= 0.90551E+01 rms(prec ) = 0.98280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 1.0044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.43216081 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404457.19983491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 385.27853249 PAW double counting = 54063.38143697 -52356.61990644 entropy T*S EENTRO = -0.01732004 eigenvalues EBANDS = -2965.27653207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.57377903 eV energy without entropy = -367.55645899 energy(sigma->0) = -367.56800568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13752 total energy-change (2. order) :-0.9674373E+03 (-0.1067335E+03) number of electron 674.0000008 magnetization 64.8468467 augmentation part 175.8101011 magnetization 56.1340777 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -10.771452 electrons x Angstroem Tr[quadrupol] -14447.473568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -3.394354 eV added-field ion interaction -476.130774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18753E+02 rms(broyden)= 0.18753E+02 rms(prec ) = 0.26022E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 1.1935 0.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 874.12716543 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405485.63817708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.58431942 PAW double counting = 60425.45937713 -58753.41366963 entropy T*S EENTRO = 0.00543311 eigenvalues EBANDS = -2374.58316468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1335.01103214 eV energy without entropy = -1335.01646526 energy(sigma->0) = -1335.01284318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10017 total energy-change (2. order) : 0.7672190E+03 (-0.2142812E+02) number of electron 674.0000008 magnetization 61.9046760 augmentation part 191.0119926 magnetization 48.5424827 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 1.718025 electrons x Angstroem Tr[quadrupol] -14453.252502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.086351 eV added-field ion interaction 60.564022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11848E+02 rms(broyden)= 0.11848E+02 rms(prec ) = 0.13351E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 1.6034 0.2552 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.12996340 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405149.59014385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38822553 PAW double counting = 64053.95591751 -62412.37216808 entropy T*S EENTRO = 0.00959716 eigenvalues EBANDS = -2452.76105808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -567.79198225 eV energy without entropy = -567.80157941 energy(sigma->0) = -567.79518130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) : 0.1094877E+03 (-0.1073655E+02) number of electron 674.0000008 magnetization 59.4243268 augmentation part 198.1880831 magnetization 47.7211507 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.100679 electrons x Angstroem Tr[quadrupol] -14425.093800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035443 eV added-field ion interaction -32.233201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83164E+01 rms(broyden)= 0.83161E+01 rms(prec ) = 0.11433E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7694 1.9314 0.5755 0.4372 0.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.38364834 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404221.83464844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.09146457 PAW double counting = 69052.67425858 -67446.39564246 entropy T*S EENTRO = -0.00187338 eigenvalues EBANDS = -3148.66915530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.30426391 eV energy without entropy = -458.30239054 energy(sigma->0) = -458.30363945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) : 0.4891484E+02 (-0.6620225E+01) number of electron 674.0000008 magnetization 57.9886636 augmentation part 196.8644352 magnetization 43.7071016 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -4.892301 electrons x Angstroem Tr[quadrupol] -14475.102094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.700221 eV added-field ion interaction -216.254511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57615E+01 rms(broyden)= 0.57614E+01 rms(prec ) = 0.90398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 1.9555 0.5770 0.5770 0.1414 0.2942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1136.69756062 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405423.43266697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 384.29201596 PAW double counting = 70373.95685059 -68761.16392213 entropy T*S EENTRO = -0.00671351 eigenvalues EBANDS = -1723.18023316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38942445 eV energy without entropy = -409.38271094 energy(sigma->0) = -409.38718661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10393 total energy-change (2. order) : 0.6911935E+02 (-0.3274406E+01) number of electron 674.0000008 magnetization 56.3255428 augmentation part 201.6333784 magnetization 38.8586998 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.900981 electrons x Angstroem Tr[quadrupol] -14481.399472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.105722 eV added-field ion interaction -95.372779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38180E+01 rms(broyden)= 0.38173E+01 rms(prec ) = 0.47107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7191 2.2590 0.6233 0.5141 0.5141 0.1418 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1258.17379233 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405327.42404274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 389.50689430 PAW double counting = 71040.30731393 -69427.76018268 entropy T*S EENTRO = 0.00460784 eigenvalues EBANDS = -1876.52613986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -340.27007272 eV energy without entropy = -340.27468056 energy(sigma->0) = -340.27160867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) :-0.3899105E+01 (-0.1139890E+01) number of electron 674.0000008 magnetization 55.4447807 augmentation part 201.7815645 magnetization 40.9173279 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.721778 electrons x Angstroem Tr[quadrupol] -14470.875277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015241 eV added-field ion interaction -38.365341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24952E+01 rms(broyden)= 0.24947E+01 rms(prec ) = 0.28065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6735 2.1909 0.5717 0.5717 0.4719 0.4719 0.1411 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.27171007 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405132.62070226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.44013150 PAW double counting = 72159.22303634 -70553.97937416 entropy T*S EENTRO = -0.00746027 eigenvalues EBANDS = -2116.94420266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -344.16917728 eV energy without entropy = -344.16171701 energy(sigma->0) = -344.16669053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) : 0.2296083E+01 (-0.2727327E+00) number of electron 674.0000008 magnetization 54.4612974 augmentation part 201.4419931 magnetization 39.2144051 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.310547 electrons x Angstroem Tr[quadrupol] -14467.355089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002821 eV added-field ion interaction -14.653687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20647E+01 rms(broyden)= 0.20646E+01 rms(prec ) = 0.24181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6592 2.1424 0.7094 0.7094 0.4760 0.4760 0.1413 0.3606 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.99578399 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405060.17108169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.38728033 PAW double counting = 71689.20419907 -70080.38907811 entropy T*S EENTRO = -0.01507026 eigenvalues EBANDS = -2215.33281173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -341.87309424 eV energy without entropy = -341.85802399 energy(sigma->0) = -341.86807082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.2186881E+01 (-0.1551931E+00) number of electron 674.0000008 magnetization 52.2544923 augmentation part 201.4599439 magnetization 37.0920358 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.139571 electrons x Angstroem Tr[quadrupol] -14461.336990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction 6.585886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17624E+01 rms(broyden)= 0.17624E+01 rms(prec ) = 0.20303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6884 2.1123 0.9817 0.9817 0.5005 0.5005 0.4873 0.1412 0.2671 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23760868 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404944.42802087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.62652040 PAW double counting = 71386.05902985 -69774.86262772 entropy T*S EENTRO = -0.01647763 eigenvalues EBANDS = -2354.12369207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -344.05997520 eV energy without entropy = -344.04349758 energy(sigma->0) = -344.05448266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) :-0.5445861E+01 (-0.2309330E+00) number of electron 674.0000008 magnetization 50.1537712 augmentation part 201.7551165 magnetization 34.9277685 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.796087 electrons x Angstroem Tr[quadrupol] -14449.870819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018541 eV added-field ion interaction 51.816095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14518E+01 rms(broyden)= 0.14516E+01 rms(prec ) = 0.15506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6992 2.1332 1.1888 1.1888 0.5238 0.5238 0.5353 0.2828 0.2828 0.1412 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.44984651 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404712.46355809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48113079 PAW double counting = 71159.76490212 -69546.08912712 entropy T*S EENTRO = -0.01470224 eigenvalues EBANDS = -2634.08201217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -349.50583603 eV energy without entropy = -349.49113380 energy(sigma->0) = -349.50093529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) :-0.5181063E+01 (-0.1509560E+00) number of electron 674.0000009 magnetization 48.4266023 augmentation part 201.7233991 magnetization 33.0971701 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.066450 electrons x Angstroem Tr[quadrupol] -14444.099706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033273 eV added-field ion interaction 69.413628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13620E+01 rms(broyden)= 0.13619E+01 rms(prec ) = 0.15626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 2.1646 1.2512 1.2512 0.5627 0.5627 0.5105 0.3474 0.3474 0.1412 0.2658 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.03264784 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404615.85917139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.90500701 PAW double counting = 71238.18595134 -69623.07119479 entropy T*S EENTRO = -0.01217136 eigenvalues EBANDS = -2751.31565149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.68689866 eV energy without entropy = -354.67472731 energy(sigma->0) = -354.68284155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10638 total energy-change (2. order) :-0.3305142E+01 (-0.1307375E+00) number of electron 674.0000008 magnetization 45.6091650 augmentation part 201.3158208 magnetization 30.7679441 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.133594 electrons x Angstroem Tr[quadrupol] -14443.974213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037594 eV added-field ion interaction 77.166143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.11486E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 2.3567 1.3924 1.3924 0.6075 0.6075 0.5623 0.5123 0.5123 0.1412 0.2741 0.2428 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.78084117 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404633.60911338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.54791352 PAW double counting = 71285.81214488 -69668.99375442 entropy T*S EENTRO = -0.01047477 eigenvalues EBANDS = -2743.96728142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.99204027 eV energy without entropy = -357.98156549 energy(sigma->0) = -357.98854867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.5638273E+01 (-0.1761497E+00) number of electron 674.0000008 magnetization 43.8257235 augmentation part 200.7170773 magnetization 29.8082060 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.196653 electrons x Angstroem Tr[quadrupol] -14442.659578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041893 eV added-field ion interaction 81.458696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91330E+00 rms(broyden)= 0.91297E+00 rms(prec ) = 0.10337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 2.4690 1.5155 1.5155 0.6437 0.6437 0.5229 0.5229 0.5462 0.1412 0.3238 0.2716 0.2435 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.06909545 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404644.66416196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.51648250 PAW double counting = 71245.05068438 -69626.45896157 entropy T*S EENTRO = -0.00461940 eigenvalues EBANDS = -2740.58651682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.63031326 eV energy without entropy = -363.62569386 energy(sigma->0) = -363.62877346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10556 total energy-change (2. order) :-0.2361483E+01 (-0.6702393E-01) number of electron 674.0000008 magnetization 42.5216427 augmentation part 200.6104857 magnetization 29.0121938 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.173044 electrons x Angstroem Tr[quadrupol] -14441.547823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040257 eV added-field ion interaction 79.851551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91638E+00 rms(broyden)= 0.91631E+00 rms(prec ) = 0.11126E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7158 2.4411 1.5513 1.5513 0.7178 0.7178 0.4878 0.4878 0.5251 0.1412 0.3475 0.3475 0.2835 0.2336 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.46358723 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404641.13385403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12187056 PAW double counting = 71179.03261329 -69559.50446386 entropy T*S EENTRO = -0.01252974 eigenvalues EBANDS = -2744.40670415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.99179654 eV energy without entropy = -365.97926680 energy(sigma->0) = -365.98761996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.1281985E+01 (-0.4042385E-01) number of electron 674.0000008 magnetization 40.8780902 augmentation part 200.5496095 magnetization 27.9967299 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.103430 electrons x Angstroem Tr[quadrupol] -14442.027825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035620 eV added-field ion interaction 71.820548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83600E+00 rms(broyden)= 0.83596E+00 rms(prec ) = 0.10188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7241 2.4180 1.5845 1.5845 0.8190 0.8190 0.5271 0.5271 0.6151 0.4296 0.4296 0.1412 0.2857 0.2623 0.2331 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.43721991 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404666.12820889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54173856 PAW double counting = 71114.09440182 -69493.67024194 entropy T*S EENTRO = -0.01053238 eigenvalues EBANDS = -2712.98584267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.27378143 eV energy without entropy = -367.26324905 energy(sigma->0) = -367.27027064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) :-0.1876100E+01 (-0.4380175E-01) number of electron 674.0000008 magnetization 36.7317922 augmentation part 200.5048628 magnetization 24.4949247 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.986574 electrons x Angstroem Tr[quadrupol] -14443.112801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028475 eV added-field ion interaction 61.271018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76026E+00 rms(broyden)= 0.76021E+00 rms(prec ) = 0.92228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7575 2.4722 1.6153 1.6153 1.1328 1.1328 0.7920 0.5500 0.5500 0.4522 0.4522 0.1412 0.3084 0.2699 0.2430 0.1871 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.89483523 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404700.07279076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.36906957 PAW double counting = 71046.43538719 -69425.15881250 entropy T*S EENTRO = -0.01501223 eigenvalues EBANDS = -2670.05024224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.14988158 eV energy without entropy = -369.13486935 energy(sigma->0) = -369.14487750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12721 total energy-change (2. order) :-0.3559118E+01 (-0.1466751E+00) number of electron 674.0000008 magnetization 34.1489529 augmentation part 200.4143516 magnetization 23.5206603 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.647068 electrons x Angstroem Tr[quadrupol] -14446.306967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012249 eV added-field ion interaction 38.255432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65674E+00 rms(broyden)= 0.65660E+00 rms(prec ) = 0.79496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8009 2.6904 2.3311 1.4083 1.4083 0.9173 0.9173 0.5582 0.5582 0.5237 0.5237 0.4321 0.1412 0.3040 0.2821 0.2358 0.1869 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.89547499 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404782.52704776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.30627718 PAW double counting = 70925.07062599 -69302.36154349 entropy T*S EENTRO = -0.02216910 eigenvalues EBANDS = -2567.51830182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.70899985 eV energy without entropy = -372.68683075 energy(sigma->0) = -372.70161015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.2374747E+01 (-0.4876303E-01) number of electron 674.0000008 magnetization 31.9947918 augmentation part 200.3339458 magnetization 22.2985307 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.415419 electrons x Angstroem Tr[quadrupol] -14448.763258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005049 eV added-field ion interaction 23.320591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65802E+00 rms(broyden)= 0.65800E+00 rms(prec ) = 0.79740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8051 2.7922 2.6124 1.4846 1.4846 0.8747 0.8747 0.5546 0.5546 0.5779 0.5779 0.3822 0.3822 0.1412 0.3061 0.2707 0.2384 0.1870 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.96783477 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404836.14443297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.70394905 PAW double counting = 70869.44649601 -69246.38197326 entropy T*S EENTRO = -0.01669759 eigenvalues EBANDS = -2500.10660698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08374681 eV energy without entropy = -375.06704922 energy(sigma->0) = -375.07818095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11438 total energy-change (2. order) :-0.1666867E+01 (-0.3417500E-01) number of electron 674.0000008 magnetization 29.0201477 augmentation part 200.2627188 magnetization 20.0113414 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.183304 electrons x Angstroem Tr[quadrupol] -14451.394998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000983 eV added-field ion interaction 9.196400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59226E+00 rms(broyden)= 0.59226E+00 rms(prec ) = 0.69652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8371 3.2361 2.6285 1.5880 1.5880 0.9087 0.9087 0.7344 0.7344 0.5436 0.5436 0.4459 0.4459 0.1412 0.3081 0.2666 0.2666 0.2335 0.1869 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.84770989 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404888.38366855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.59402151 PAW double counting = 70809.98841641 -69186.60902485 entropy T*S EENTRO = -0.00984069 eigenvalues EBANDS = -2434.62591208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.75061420 eV energy without entropy = -376.74077351 energy(sigma->0) = -376.74733397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12316 total energy-change (2. order) :-0.2008407E+01 (-0.6041231E-01) number of electron 674.0000008 magnetization 24.7824918 augmentation part 200.1896682 magnetization 16.8014430 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.055721 electrons x Angstroem Tr[quadrupol] -14454.871230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -4.790584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56979E+00 rms(broyden)= 0.56977E+00 rms(prec ) = 0.61860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8627 3.6959 2.6087 1.7669 1.7669 1.0092 1.0092 0.7689 0.7689 0.5448 0.5448 0.4553 0.4553 0.1412 0.3299 0.2915 0.2866 0.2359 0.1869 0.1968 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.86161773 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404953.16177652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.26041254 PAW double counting = 70728.59017472 -69105.09323143 entropy T*S EENTRO = -0.01308579 eigenvalues EBANDS = -2356.65081690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.75902149 eV energy without entropy = -378.74593570 energy(sigma->0) = -378.75465956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12938 total energy-change (2. order) :-0.1474046E+01 (-0.9225741E-01) number of electron 674.0000008 magnetization 22.3491472 augmentation part 200.1592902 magnetization 16.0934943 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.369146 electrons x Angstroem Tr[quadrupol] -14458.630556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003987 eV added-field ion interaction -36.142498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53545E+00 rms(broyden)= 0.53542E+00 rms(prec ) = 0.56039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8551 3.7441 2.6342 1.8952 1.8952 1.0541 1.0541 0.7860 0.7860 0.5447 0.5447 0.4554 0.4554 0.3537 0.1412 0.2921 0.2921 0.2336 0.2336 0.1963 0.1870 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.50580841 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405026.06077191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.40739130 PAW double counting = 70628.86987144 -69005.66598053 entropy T*S EENTRO = -0.02558223 eigenvalues EBANDS = -2252.71148786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.23306722 eV energy without entropy = -380.20748498 energy(sigma->0) = -380.22453981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11701 total energy-change (2. order) :-0.7918600E+00 (-0.3129437E-01) number of electron 674.0000008 magnetization 21.1206895 augmentation part 200.1315221 magnetization 16.0762415 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.548109 electrons x Angstroem Tr[quadrupol] -14460.418746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008789 eV added-field ion interaction -56.935260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52375E+00 rms(broyden)= 0.52373E+00 rms(prec ) = 0.54839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8194 3.7451 2.6293 1.8702 1.8702 1.0473 1.0473 0.7854 0.7854 0.5448 0.5448 0.4568 0.4568 0.3605 0.1412 0.2926 0.2926 0.2417 0.2417 0.1960 0.1870 0.1802 0.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.70824309 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405059.43393430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.85085097 PAW double counting = 70592.77308272 -68969.99351717 entropy T*S EENTRO = -0.03194486 eigenvalues EBANDS = -2198.34539186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.02492724 eV energy without entropy = -380.99298238 energy(sigma->0) = -381.01427896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10866 total energy-change (2. order) :-0.5586421E+00 (-0.7481660E-02) number of electron 674.0000008 magnetization 21.0771265 augmentation part 200.1200861 magnetization 16.6370550 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.637513 electrons x Angstroem Tr[quadrupol] -14461.243712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011890 eV added-field ion interaction -66.222115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52045E+00 rms(broyden)= 0.52044E+00 rms(prec ) = 0.54817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8176 3.7498 2.6305 1.8497 1.8497 1.0502 1.0502 0.6430 0.7928 0.7928 0.5452 0.5452 0.4604 0.4604 0.3749 0.1412 0.2965 0.2965 0.2474 0.2474 0.2246 0.1869 0.1947 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.41828770 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405074.41841933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.41928217 PAW double counting = 70578.47362010 -68955.84886091 entropy T*S EENTRO = -0.03238426 eigenvalues EBANDS = -2174.04277903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.58356939 eV energy without entropy = -381.55118514 energy(sigma->0) = -381.57277464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11100 total energy-change (2. order) :-0.1487432E+00 (-0.7097880E-03) number of electron 674.0000008 magnetization 22.0623173 augmentation part 200.1206730 magnetization 17.6456080 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.639751 electrons x Angstroem Tr[quadrupol] -14461.264897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011974 eV added-field ion interaction -66.454664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52013E+00 rms(broyden)= 0.52013E+00 rms(prec ) = 0.54801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8273 4.0719 2.4710 1.8537 1.8537 1.2360 1.0502 1.0502 0.8033 0.8033 0.5453 0.5453 0.4541 0.4541 0.3307 0.3307 0.1412 0.3270 0.2864 0.2864 0.2356 0.1957 0.1869 0.1855 0.1567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.18565445 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405074.81603215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.27405405 PAW double counting = 70577.93649175 -68955.31703325 entropy T*S EENTRO = -0.03236876 eigenvalues EBANDS = -2173.41076287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73231262 eV energy without entropy = -381.69994386 energy(sigma->0) = -381.72152303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11023 total energy-change (2. order) : 0.1360792E+00 (-0.2144684E-02) number of electron 674.0000008 magnetization 23.6662100 augmentation part 200.1310693 magnetization 18.6360861 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.598833 electrons x Angstroem Tr[quadrupol] -14460.610553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010491 eV added-field ion interaction -63.990941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51347E+00 rms(broyden)= 0.51347E+00 rms(prec ) = 0.54887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 4.4585 2.7333 2.2908 1.9232 1.9232 1.0910 1.0910 0.7987 0.7987 0.5470 0.5470 0.5216 0.5216 0.4557 0.4557 0.3404 0.1412 0.2995 0.2821 0.2369 0.2502 0.1958 0.1870 0.1825 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.65086079 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405068.92054229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.39692700 PAW double counting = 70643.85151978 -69021.32047374 entropy T*S EENTRO = -0.03054305 eigenvalues EBANDS = -2181.67166603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.59623339 eV energy without entropy = -381.56569034 energy(sigma->0) = -381.58605238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13011 total energy-change (2. order) : 0.2486619E+00 (-0.6304996E-02) number of electron 674.0000008 magnetization 28.5732880 augmentation part 200.1386114 magnetization 22.4925644 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.598949 electrons x Angstroem Tr[quadrupol] -14460.301487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010495 eV added-field ion interaction -64.003290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51555E+00 rms(broyden)= 0.51555E+00 rms(prec ) = 0.56364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 4.6722 4.6108 2.2087 1.9783 1.9783 1.1361 1.1361 0.8062 0.8062 0.5467 0.5467 0.5057 0.5057 0.4569 0.4569 0.3940 0.1412 0.3010 0.3010 0.2684 0.2684 0.2362 0.1956 0.1870 0.1808 0.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.63850748 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405074.73325346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.77408287 PAW double counting = 70798.07961239 -69175.89092035 entropy T*S EENTRO = -0.02485119 eigenvalues EBANDS = -2175.63843343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.34757152 eV energy without entropy = -381.32272033 energy(sigma->0) = -381.33928779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15870 total energy-change (2. order) : 0.1143508E+01 (-0.3918585E-01) number of electron 674.0000008 magnetization 32.0340503 augmentation part 200.1809988 magnetization 23.4165476 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.538467 electrons x Angstroem Tr[quadrupol] -14459.462106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008483 eV added-field ion interaction -59.146838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51656E+00 rms(broyden)= 0.51655E+00 rms(prec ) = 0.54398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 6.2272 4.4289 2.1914 2.0326 2.0326 1.1571 1.1571 0.8232 0.8232 0.5475 0.5475 0.4819 0.4819 0.4459 0.4459 0.4077 0.4077 0.3233 0.2835 0.2835 0.1412 0.2359 0.2244 0.1955 0.1870 0.1799 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.49697157 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405082.06422128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.05815679 PAW double counting = 71045.86685821 -69424.16449661 entropy T*S EENTRO = -0.00788091 eigenvalues EBANDS = -2172.83713504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.20406311 eV energy without entropy = -380.19618220 energy(sigma->0) = -380.20143614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14520 total energy-change (2. order) : 0.9243599E+00 (-0.1813314E-01) number of electron 674.0000008 magnetization 24.3622805 augmentation part 200.1879454 magnetization 14.7192150 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.493317 electrons x Angstroem Tr[quadrupol] -14458.683162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007120 eV added-field ion interaction -54.187428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58409E+00 rms(broyden)= 0.58408E+00 rms(prec ) = 0.60928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9264 5.8286 1.8680 1.8680 2.1728 2.0308 2.0308 1.1605 1.1605 0.8162 0.8162 0.5464 0.5464 0.5011 0.5011 0.5194 0.4899 0.4899 0.3957 0.3116 0.2811 0.2811 0.1412 0.2367 0.2355 0.1955 0.1870 0.1802 0.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.45774534 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405078.87298223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.02088223 PAW double counting = 71173.18087187 -69551.78626362 entropy T*S EENTRO = -0.01607625 eigenvalues EBANDS = -2180.71156470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.27970320 eV energy without entropy = -379.26362695 energy(sigma->0) = -379.27434445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16231 total energy-change (2. order) :-0.1616481E+01 (-0.9406680E-01) number of electron 674.0000008 magnetization 18.4679363 augmentation part 200.1625697 magnetization 11.7129819 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.641000 electrons x Angstroem Tr[quadrupol] -14461.034623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012021 eV added-field ion interaction -70.409418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54854E+00 rms(broyden)= 0.54851E+00 rms(prec ) = 0.58218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 7.4743 2.2289 2.2289 2.1613 2.1331 2.1331 1.1867 1.1867 0.8272 0.8272 0.5459 0.5459 0.5457 0.5457 0.5026 0.5026 0.4873 0.4561 0.3126 0.2857 0.2834 0.1412 0.2363 0.2363 0.2245 0.1956 0.1870 0.1803 0.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.23085394 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405094.02107421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.40535495 PAW double counting = 70937.68080559 -69316.11738954 entropy T*S EENTRO = -0.02246695 eigenvalues EBANDS = -2149.49995261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89618468 eV energy without entropy = -380.87371773 energy(sigma->0) = -380.88869569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16278 total energy-change (2. order) :-0.1483679E+01 (-0.5717546E-01) number of electron 674.0000008 magnetization 10.7224575 augmentation part 200.1402741 magnetization 6.8877591 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.772443 electrons x Angstroem Tr[quadrupol] -14463.483401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017456 eV added-field ion interaction -80.238105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56708E+00 rms(broyden)= 0.56703E+00 rms(prec ) = 0.58839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 10.6468 2.3991 2.3991 2.2914 2.2914 2.1585 1.2088 1.2088 0.8543 0.8543 0.5458 0.5458 0.6409 0.6409 0.4861 0.4861 0.4657 0.4657 0.3429 0.3037 0.2844 0.2757 0.1412 0.2357 0.2408 0.1956 0.1870 0.1812 0.1790 0.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.39673147 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405102.23976882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.77620197 PAW double counting = 70795.56288619 -69174.40300369 entropy T*S EENTRO = -0.01923954 eigenvalues EBANDS = -2130.90135578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.37986405 eV energy without entropy = -382.36062450 energy(sigma->0) = -382.37345086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16258 total energy-change (2. order) :-0.2222451E+01 (-0.4713489E-01) number of electron 674.0000008 magnetization 5.8975883 augmentation part 200.1865500 magnetization 4.4073576 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.832878 electrons x Angstroem Tr[quadrupol] -14465.694116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020294 eV added-field ion interaction -79.060812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42406E+00 rms(broyden)= 0.42397E+00 rms(prec ) = 0.44337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 13.9744 2.5926 2.5926 2.0890 2.0890 2.1108 1.2343 1.2343 0.8689 0.8689 0.6600 0.6600 0.5457 0.5457 0.4751 0.4751 0.4593 0.4593 0.3886 0.3184 0.3184 0.2767 0.2767 0.1412 0.2359 0.2359 0.1955 0.1870 0.1804 0.1748 0.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.57118680 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405081.60530424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.14827676 PAW double counting = 70625.81525333 -69005.01224128 entropy T*S EENTRO = 0.01521253 eigenvalues EBANDS = -2151.98238269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.60231462 eV energy without entropy = -384.61752715 energy(sigma->0) = -384.60738546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14563 total energy-change (2. order) :-0.1036177E+01 (-0.1356526E-01) number of electron 674.0000008 magnetization 4.9362169 augmentation part 200.2676517 magnetization 3.9428408 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.857152 electrons x Angstroem Tr[quadrupol] -14466.702633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021494 eV added-field ion interaction -73.692702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25554E+00 rms(broyden)= 0.25549E+00 rms(prec ) = 0.26720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 14.6851 2.5830 2.5830 2.1262 2.0425 2.0425 1.2500 1.2500 0.8623 0.8623 0.6539 0.6539 0.5456 0.5456 0.5714 0.4492 0.4492 0.4217 0.4217 0.3513 0.3513 0.1412 0.2973 0.2883 0.2759 0.2360 0.2402 0.1956 0.1870 0.1803 0.1462 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.93809666 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405057.76656882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.80430137 PAW double counting = 70558.03563520 -68937.63609843 entropy T*S EENTRO = 0.00982462 eigenvalues EBANDS = -2180.47136680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63849204 eV energy without entropy = -385.64831666 energy(sigma->0) = -385.64176691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11682 total energy-change (2. order) :-0.2376598E+00 (-0.2449179E-02) number of electron 674.0000008 magnetization 4.2768442 augmentation part 200.2871144 magnetization 3.5182918 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.883056 electrons x Angstroem Tr[quadrupol] -14467.205595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022813 eV added-field ion interaction -70.650375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24616E+00 rms(broyden)= 0.24615E+00 rms(prec ) = 0.26940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 16.7235 2.5534 2.5534 2.2339 2.2339 2.0012 1.3431 1.3431 0.9858 0.9858 0.7826 0.7826 0.5459 0.5459 0.6192 0.6192 0.4773 0.4773 0.4728 0.4728 0.3633 0.1412 0.3074 0.2919 0.2785 0.2544 0.2363 0.2363 0.1956 0.1870 0.1803 0.1462 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.97910479 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405056.42860817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.62998490 PAW double counting = 70538.79198679 -68918.39547760 entropy T*S EENTRO = 0.00670110 eigenvalues EBANDS = -2184.90752782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.87615183 eV energy without entropy = -385.88285294 energy(sigma->0) = -385.87838553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12278 total energy-change (2. order) :-0.3171113E+00 (-0.3898957E-02) number of electron 674.0000008 magnetization 2.9474633 augmentation part 200.3323072 magnetization 2.3556831 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.851741 electrons x Angstroem Tr[quadrupol] -14467.022363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021224 eV added-field ion interaction -65.603648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25917E+00 rms(broyden)= 0.25916E+00 rms(prec ) = 0.30445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 18.9050 2.6192 2.6192 2.2434 2.2434 1.7534 1.4984 1.4984 1.0485 1.0485 0.8017 0.8017 0.6579 0.6579 0.5460 0.5460 0.4755 0.4755 0.4682 0.4682 0.3930 0.3344 0.1412 0.3063 0.2875 0.2780 0.2518 0.2368 0.2368 0.1956 0.1870 0.1803 0.1462 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.02742040 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405037.44100911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.27025759 PAW double counting = 70567.53900477 -68947.56551400 entropy T*S EENTRO = 0.00456473 eigenvalues EBANDS = -2208.47567166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.19326312 eV energy without entropy = -386.19782785 energy(sigma->0) = -386.19478469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11988 total energy-change (2. order) :-0.1082131E+00 (-0.3072251E-02) number of electron 674.0000008 magnetization 2.4573326 augmentation part 200.3971071 magnetization 2.1336726 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.798874 electrons x Angstroem Tr[quadrupol] -14466.671360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018671 eV added-field ion interaction -56.764607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19138E+00 rms(broyden)= 0.19136E+00 rms(prec ) = 0.22485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 20.0911 2.4777 2.4777 2.3095 2.3095 1.7588 1.7588 1.5053 1.1304 1.1304 0.8525 0.8525 0.6653 0.6653 0.5460 0.5460 0.5537 0.4729 0.4729 0.4641 0.4641 0.3576 0.1412 0.3081 0.2964 0.2759 0.2710 0.2417 0.2359 0.2333 0.1956 0.1870 0.1803 0.1462 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.86901494 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -405005.29927504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.88460881 PAW double counting = 70599.27806191 -68979.97278316 entropy T*S EENTRO = 0.00277877 eigenvalues EBANDS = -2248.51156665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.30147625 eV energy without entropy = -386.30425502 energy(sigma->0) = -386.30240251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.1815717E+00 (-0.1710829E-02) number of electron 674.0000008 magnetization 2.2145978 augmentation part 200.4212471 magnetization 1.9761904 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.762966 electrons x Angstroem Tr[quadrupol] -14466.298347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017030 eV added-field ion interaction -51.936741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19642E+00 rms(broyden)= 0.19642E+00 rms(prec ) = 0.23874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 20.7149 2.2940 2.2940 2.3442 2.3442 2.0727 2.0727 1.3759 1.1844 1.1844 0.8817 0.8817 0.6855 0.6855 0.5459 0.5459 0.5901 0.4709 0.4709 0.4653 0.4653 0.3620 0.1412 0.3213 0.3066 0.2864 0.2801 0.2485 0.2361 0.2361 0.1462 0.1956 0.1870 0.1803 0.1726 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.69852150 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404985.55261781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57080255 PAW double counting = 70618.82500668 -68999.82978913 entropy T*S EENTRO = 0.00220764 eigenvalues EBANDS = -2272.64486355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.48304796 eV energy without entropy = -386.48525559 energy(sigma->0) = -386.48378384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10977 total energy-change (2. order) :-0.8981143E-01 (-0.1272902E-02) number of electron 674.0000008 magnetization 2.1676870 augmentation part 200.4359172 magnetization 1.9679032 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.706045 electrons x Angstroem Tr[quadrupol] -14465.466976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014584 eV added-field ion interaction -48.061953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16869E+00 rms(broyden)= 0.16869E+00 rms(prec ) = 0.21577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 21.1851 2.3726 2.3726 2.2552 2.2552 2.1907 2.1907 1.3609 1.2110 1.2110 0.8952 0.8952 0.7108 0.7108 0.5459 0.5459 0.4708 0.4708 0.5510 0.5271 0.4744 0.4744 0.3587 0.1412 0.3120 0.2997 0.2792 0.2736 0.2484 0.2367 0.2367 0.1956 0.1870 0.1803 0.1462 0.1725 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.57575612 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404962.26460703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.35432206 PAW double counting = 70633.31606182 -69014.50302201 entropy T*S EENTRO = 0.00104274 eigenvalues EBANDS = -2299.50009725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.57285939 eV energy without entropy = -386.57390213 energy(sigma->0) = -386.57320697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10794 total energy-change (2. order) :-0.5997899E-01 (-0.8027458E-03) number of electron 674.0000008 magnetization 1.8139166 augmentation part 200.4445985 magnetization 1.6164209 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.635718 electrons x Angstroem Tr[quadrupol] -14464.492632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011823 eV added-field ion interaction -41.377916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12988E+00 rms(broyden)= 0.12988E+00 rms(prec ) = 0.16197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 21.4579 2.9050 2.9050 2.1537 2.1537 1.8046 1.8046 1.6559 1.1940 1.1940 0.9603 0.9603 0.7968 0.7968 0.5459 0.5459 0.6813 0.6136 0.4718 0.4718 0.4703 0.4703 0.3539 0.3465 0.1412 0.3058 0.2950 0.2738 0.2738 0.2455 0.2363 0.2363 0.1956 0.1870 0.1462 0.1803 0.1726 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.26255346 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404937.51131235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.17551185 PAW double counting = 70639.05530832 -69020.29237189 entropy T*S EENTRO = 0.00040479 eigenvalues EBANDS = -2330.77061671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.63283837 eV energy without entropy = -386.63324316 energy(sigma->0) = -386.63297330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12132 total energy-change (2. order) :-0.1557983E+00 (-0.2132247E-02) number of electron 674.0000008 magnetization 1.7705277 augmentation part 200.4517726 magnetization 1.6466126 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.474331 electrons x Angstroem Tr[quadrupol] -14462.290141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006582 eV added-field ion interaction -29.458283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11550E+00 rms(broyden)= 0.11549E+00 rms(prec ) = 0.14486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 21.3777 3.1635 3.1635 2.1752 2.1752 1.7200 1.7200 1.6610 1.1247 1.1247 0.9712 0.9712 0.9378 0.9378 0.5460 0.5460 0.6778 0.6778 0.4714 0.4714 0.5056 0.4671 0.4671 0.3720 0.1412 0.3147 0.3078 0.2968 0.2782 0.2675 0.2443 0.2364 0.2364 0.1956 0.1870 0.1803 0.1462 0.1726 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.18742781 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404886.44686743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.83199044 PAW double counting = 70613.83848583 -68994.87956180 entropy T*S EENTRO = -0.00016130 eigenvalues EBANDS = -2393.76763434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.78863663 eV energy without entropy = -386.78847533 energy(sigma->0) = -386.78858286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.9191070E-01 (-0.9924008E-03) number of electron 674.0000008 magnetization 1.8263522 augmentation part 200.4611673 magnetization 1.6943836 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.366348 electrons x Angstroem Tr[quadrupol] -14460.670220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003926 eV added-field ion interaction -21.658954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74970E-01 rms(broyden)= 0.74965E-01 rms(prec ) = 0.83456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 21.2554 3.3119 3.3119 2.1840 2.1840 1.7264 1.7264 1.5307 1.1743 1.1743 1.1026 1.1026 0.9223 0.9223 0.6678 0.6678 0.5460 0.5460 0.5803 0.4719 0.4719 0.4710 0.4710 0.4039 0.3511 0.1412 0.3140 0.3036 0.2789 0.2789 0.2494 0.2427 0.2357 0.2357 0.1956 0.1870 0.1803 0.1462 0.1726 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.98941186 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404850.47278862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59455829 PAW double counting = 70621.58606897 -69002.64041441 entropy T*S EENTRO = -0.00092579 eigenvalues EBANDS = -2437.38414181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.88054733 eV energy without entropy = -386.87962154 energy(sigma->0) = -386.88023874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11038 total energy-change (2. order) :-0.1240207E+00 (-0.6099832E-03) number of electron 674.0000008 magnetization 1.5735227 augmentation part 200.4642261 magnetization 1.4010850 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.282229 electrons x Angstroem Tr[quadrupol] -14459.200766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002330 eV added-field ion interaction -16.685717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60331E-01 rms(broyden)= 0.60330E-01 rms(prec ) = 0.61450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 21.3848 3.4904 3.4904 2.2117 2.2117 1.8408 1.8408 1.6576 1.6576 1.1771 1.1771 0.8965 0.8965 0.8618 0.7595 0.7595 0.7489 0.5460 0.5460 0.5884 0.4725 0.4725 0.4685 0.4685 0.3619 0.3433 0.1412 0.3105 0.2909 0.2909 0.2770 0.2635 0.2442 0.2363 0.2363 0.1956 0.1870 0.1803 0.1462 0.1726 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.96424492 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404820.60845511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36894650 PAW double counting = 70636.87037077 -69017.91468485 entropy T*S EENTRO = -0.00075052 eigenvalues EBANDS = -2472.13192388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.00456801 eV energy without entropy = -387.00381749 energy(sigma->0) = -387.00431783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11989 total energy-change (2. order) :-0.1647994E+00 (-0.1069598E-02) number of electron 674.0000008 magnetization 0.8409124 augmentation part 200.4748930 magnetization 0.6640812 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.189619 electrons x Angstroem Tr[quadrupol] -14457.412571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction -10.644743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55319E-01 rms(broyden)= 0.55317E-01 rms(prec ) = 0.62509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 21.7603 3.6891 3.6891 2.2449 2.2449 1.9477 1.9477 1.8866 1.8866 1.1487 1.1487 0.9858 0.9858 0.9081 0.9081 0.7185 0.7185 0.5460 0.5460 0.5843 0.4723 0.4723 0.4689 0.4689 0.4434 0.3676 0.1412 0.3243 0.3054 0.2970 0.2767 0.2767 0.2547 0.2439 0.2362 0.2362 0.1956 0.1870 0.1803 0.1462 0.1726 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.00649799 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404783.48544429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09658633 PAW double counting = 70651.71727761 -69032.72040340 entropy T*S EENTRO = -0.00081669 eigenvalues EBANDS = -2515.23074910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.16936739 eV energy without entropy = -387.16855070 energy(sigma->0) = -387.16909516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12440 total energy-change (2. order) :-0.9827368E-01 (-0.1410082E-02) number of electron 674.0000008 magnetization 0.4925538 augmentation part 200.4956935 magnetization 0.4094249 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.091440 electrons x Angstroem Tr[quadrupol] -14455.493571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction -5.133232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60594E-01 rms(broyden)= 0.60590E-01 rms(prec ) = 0.75936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 21.7965 4.4765 2.9744 2.2422 2.2422 2.0778 2.0778 1.6893 1.6893 1.3353 1.3353 1.1337 1.1337 0.8920 0.8920 0.7284 0.7284 0.5460 0.5460 0.5817 0.5817 0.4723 0.4723 0.4690 0.4690 0.3610 0.3610 0.1412 0.3119 0.2986 0.2986 0.2780 0.2713 0.2512 0.2430 0.2363 0.2363 0.1956 0.1870 0.1462 0.1803 0.1726 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.51881592 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404742.52168316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87828341 PAW double counting = 70654.92179233 -69035.89040191 entropy T*S EENTRO = -0.00151590 eigenvalues EBANDS = -2561.62061591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.26764107 eV energy without entropy = -387.26612517 energy(sigma->0) = -387.26713577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11073 total energy-change (2. order) :-0.8325785E-01 (-0.3729775E-03) number of electron 674.0000008 magnetization 0.3928800 augmentation part 200.4951566 magnetization 0.3732780 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.085681 electrons x Angstroem Tr[quadrupol] -14455.292579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -4.809906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38744E-01 rms(broyden)= 0.38739E-01 rms(prec ) = 0.42543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 21.7997 5.8643 2.4687 2.4687 2.2270 2.2270 2.2808 1.6118 1.6118 1.4823 1.4823 1.1148 1.1148 0.8854 0.8854 0.7431 0.7431 0.5460 0.5460 0.6348 0.4724 0.4724 0.5494 0.5494 0.4686 0.4686 0.3716 0.3445 0.1412 0.3088 0.3008 0.2877 0.2772 0.2669 0.2503 0.2428 0.2362 0.2362 0.1956 0.1870 0.1462 0.1803 0.1726 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84217203 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404738.17427607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.79487852 PAW double counting = 70651.85025323 -69032.81681552 entropy T*S EENTRO = -0.00176309 eigenvalues EBANDS = -2566.29303218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.35089892 eV energy without entropy = -387.34913583 energy(sigma->0) = -387.35031123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.7622064E-01 (-0.4416163E-03) number of electron 674.0000008 magnetization 0.0363490 augmentation part 200.4970163 magnetization 0.0296464 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.053663 electrons x Angstroem Tr[quadrupol] -14454.557466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -3.012537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51804E-01 rms(broyden)= 0.51801E-01 rms(prec ) = 0.65007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 22.4160 6.1163 2.0402 2.0402 2.3396 2.0137 2.0137 1.9510 1.3560 1.3560 1.0437 1.0437 0.9826 0.9826 0.7247 0.7247 0.5840 0.4696 0.4696 0.4979 0.4979 0.0893 0.3708 0.3708 0.1463 0.3263 0.3147 0.2941 0.2941 0.1679 0.1727 0.1803 0.1867 0.1957 0.2789 0.2617 0.2364 0.2364 0.2463 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.63967166 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404724.26952343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68823037 PAW double counting = 70664.86074524 -69045.89769059 entropy T*S EENTRO = -0.00223953 eigenvalues EBANDS = -2581.89399745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.42711956 eV energy without entropy = -387.42488003 energy(sigma->0) = -387.42637305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12525 total energy-change (2. order) :-0.5381519E-01 (-0.9572992E-03) number of electron 674.0000008 magnetization 0.0202383 augmentation part 200.4861950 magnetization 0.0874515 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.143498 electrons x Angstroem Tr[quadrupol] -14455.429639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000602 eV added-field ion interaction -7.627508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23910E-01 rms(broyden)= 0.23900E-01 rms(prec ) = 0.27664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 22.3636 6.9016 2.5732 2.0568 2.0568 2.1222 1.9709 1.9709 1.3494 1.3494 1.0482 1.0482 1.1040 0.8396 0.8396 0.6236 0.6236 0.6016 0.4707 0.4707 0.5046 0.5046 0.0890 0.3791 0.3582 0.1462 0.3218 0.3094 0.2920 0.2920 0.1679 0.1727 0.1802 0.1867 0.1957 0.2771 0.2603 0.2364 0.2364 0.2413 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.02418232 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404744.58374498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73729794 PAW double counting = 70659.19312248 -69040.20891562 entropy T*S EENTRO = -0.00116471 eigenvalues EBANDS = -2557.08939634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.48093475 eV energy without entropy = -387.47977004 energy(sigma->0) = -387.48054651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.4129726E-01 (-0.2658504E-03) number of electron 674.0000008 magnetization 0.0400099 augmentation part 200.4819167 magnetization 0.0967231 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.148829 electrons x Angstroem Tr[quadrupol] -14455.286104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000648 eV added-field ion interaction -7.466811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21248E-01 rms(broyden)= 0.21246E-01 rms(prec ) = 0.24777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 22.2347 7.8142 2.9619 2.0647 2.0647 2.0152 2.0152 2.0364 1.3402 1.3402 1.2300 1.0541 1.0541 0.9360 0.9360 0.6998 0.6998 0.5917 0.4719 0.4719 0.5022 0.5022 0.0890 0.3985 0.3789 0.3476 0.1462 0.3122 0.3122 0.2901 0.2901 0.1727 0.1679 0.1803 0.1867 0.1957 0.2753 0.2593 0.2364 0.2364 0.2462 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18483382 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404743.57205560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71857873 PAW double counting = 70660.65782865 -69041.65184204 entropy T*S EENTRO = -0.00098015 eigenvalues EBANDS = -2558.30627959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.52223202 eV energy without entropy = -387.52125187 energy(sigma->0) = -387.52190530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11758 total energy-change (2. order) :-0.4159483E-01 (-0.3210305E-03) number of electron 674.0000008 magnetization 0.0487818 augmentation part 200.4783367 magnetization 0.0816372 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.155743 electrons x Angstroem Tr[quadrupol] -14455.128410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000710 eV added-field ion interaction -8.278378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19069E-01 rms(broyden)= 0.19068E-01 rms(prec ) = 0.21406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 22.0979 8.6962 3.1131 2.0667 2.0667 2.1465 2.0832 2.0832 1.3480 1.3480 1.2801 1.0518 1.0518 1.0134 1.0134 0.7369 0.7369 0.5843 0.4702 0.4702 0.5036 0.5036 0.5069 0.0888 0.1461 0.3775 0.3616 0.1679 0.1727 0.1802 0.1867 0.1957 0.3180 0.3180 0.2910 0.2910 0.2856 0.2691 0.2597 0.2364 0.2364 0.2459 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.37320501 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404743.76032417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.70468393 PAW double counting = 70661.15018085 -69042.12492980 entropy T*S EENTRO = -0.00081753 eigenvalues EBANDS = -2557.35350928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.56382684 eV energy without entropy = -387.56300931 energy(sigma->0) = -387.56355433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11624 total energy-change (2. order) :-0.3727131E-01 (-0.1995285E-03) number of electron 674.0000008 magnetization 0.0606370 augmentation part 200.4782963 magnetization 0.0793911 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.158112 electrons x Angstroem Tr[quadrupol] -14455.006500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000731 eV added-field ion interaction -8.876029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14417E-01 rms(broyden)= 0.14417E-01 rms(prec ) = 0.16112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 22.0129 9.4582 3.0430 2.0601 2.0601 2.4264 2.0974 2.0974 1.3700 1.3700 1.2792 1.0440 1.0440 1.0401 1.0401 0.7901 0.7901 0.5817 0.5817 0.4700 0.4700 0.5084 0.5084 0.0883 0.4063 0.3862 0.3532 0.1464 0.3152 0.3152 0.2907 0.2907 0.1679 0.1727 0.1802 0.1867 0.1957 0.2767 0.2620 0.2529 0.2363 0.2363 0.2407 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.77553180 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404743.19358565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67547685 PAW double counting = 70661.19245782 -69042.17522308 entropy T*S EENTRO = -0.00096316 eigenvalues EBANDS = -2557.32247690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.60109815 eV energy without entropy = -387.60013499 energy(sigma->0) = -387.60077710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.3910513E-01 (-0.1033708E-03) number of electron 674.0000008 magnetization 0.0137767 augmentation part 200.4797190 magnetization 0.0210657 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.159366 electrons x Angstroem Tr[quadrupol] -14454.923320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000743 eV added-field ion interaction -8.946436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11380E-01 rms(broyden)= 0.11380E-01 rms(prec ) = 0.13687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 17.1946 9.6324 2.6794 2.4831 1.7132 1.7132 1.5911 1.5911 1.4369 1.4369 1.0130 1.0130 0.8754 0.8754 0.6919 0.6023 0.6023 0.6035 0.4946 0.4946 0.3376 0.3376 0.3880 0.3697 0.1466 0.3446 0.1677 0.1712 0.1817 0.1817 0.1942 0.3144 0.3073 0.2184 0.2891 0.2760 0.2362 0.2466 0.2479 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70511382 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404742.01937514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63184763 PAW double counting = 70661.92546846 -69042.93141167 entropy T*S EENTRO = -0.00112424 eigenvalues EBANDS = -2558.39840631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.64020328 eV energy without entropy = -387.63907904 energy(sigma->0) = -387.63982854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11258 total energy-change (2. order) :-0.5404622E-01 (-0.6295060E-04) number of electron 674.0000008 magnetization 0.0278700 augmentation part 200.4813878 magnetization 0.0390195 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.168571 electrons x Angstroem Tr[quadrupol] -14454.920062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000831 eV added-field ion interaction -9.966136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11211E-01 rms(broyden)= 0.11211E-01 rms(prec ) = 0.14899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 16.9111 10.3246 3.0598 2.4557 1.7643 1.7643 1.5705 1.5705 1.3962 1.3241 1.0120 1.0120 1.0997 0.7811 0.7811 0.6258 0.6026 0.6026 0.5017 0.5017 0.4514 0.3323 0.3323 0.3958 0.3677 0.3445 0.1458 0.1671 0.1697 0.1779 0.1779 0.1947 0.3097 0.3097 0.2911 0.2192 0.2760 0.2362 0.2471 0.2471 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.68532561 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404742.69549782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.57697532 PAW double counting = 70656.33581844 -69037.34203493 entropy T*S EENTRO = -0.00119482 eigenvalues EBANDS = -2556.70132545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.69424950 eV energy without entropy = -387.69305468 energy(sigma->0) = -387.69385123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9855 total energy-change (2. order) :-0.2934354E-01 (-0.1920531E-04) number of electron 674.0000008 magnetization -0.0203396 augmentation part 200.4815586 magnetization -0.0162207 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.172989 electrons x Angstroem Tr[quadrupol] -14454.943188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000875 eV added-field ion interaction -10.227293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63739E-02 rms(broyden)= 0.63735E-02 rms(prec ) = 0.82231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 16.9381 10.8369 3.5770 2.4432 1.7527 1.7527 1.5770 1.5770 1.5548 1.4214 1.2202 1.0110 1.0110 0.8578 0.8578 0.6464 0.6063 0.6063 0.5456 0.5150 0.5150 0.3149 0.3149 0.3997 0.3696 0.1470 0.3494 0.1673 0.1703 0.1793 0.1793 0.1940 0.3277 0.3085 0.3010 0.2913 0.2204 0.2759 0.2362 0.2471 0.2471 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.42412452 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404743.47741363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55253260 PAW double counting = 70655.28230232 -69036.28761081 entropy T*S EENTRO = -0.00116696 eigenvalues EBANDS = -2555.66404526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.72359304 eV energy without entropy = -387.72242608 energy(sigma->0) = -387.72320405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9840 total energy-change (2. order) :-0.2530979E-01 (-0.1794588E-04) number of electron 674.0000008 magnetization -0.0407217 augmentation part 200.4820810 magnetization -0.0304786 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.180091 electrons x Angstroem Tr[quadrupol] -14454.995155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000949 eV added-field ion interaction -10.647186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54121E-02 rms(broyden)= 0.54110E-02 rms(prec ) = 0.65041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 16.9396 11.2567 4.0576 2.4533 1.7966 1.7966 1.5849 1.5849 1.6083 1.4518 1.2757 1.0100 1.0100 0.9057 0.9057 0.6371 0.6371 0.6129 0.6129 0.5378 0.4834 0.4834 0.3059 0.3059 0.3871 0.3710 0.1476 0.3464 0.1675 0.1713 0.1801 0.1858 0.1914 0.2192 0.3172 0.3083 0.2880 0.2880 0.2759 0.2470 0.2470 0.2368 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.00415728 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404744.48712930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52752730 PAW double counting = 70651.27438805 -69032.27548466 entropy T*S EENTRO = -0.00116534 eigenvalues EBANDS = -2554.23888032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.74890283 eV energy without entropy = -387.74773749 energy(sigma->0) = -387.74851438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8769 total energy-change (2. order) :-0.7257202E-02 (-0.7268221E-05) number of electron 674.0000008 magnetization -0.0151170 augmentation part 200.4821908 magnetization -0.0017186 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.186449 electrons x Angstroem Tr[quadrupol] -14455.054978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction -11.023064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43882E-02 rms(broyden)= 0.43871E-02 rms(prec ) = 0.49277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 16.8318 11.7638 4.3795 2.4503 1.7886 1.7886 1.6141 1.6141 1.6422 1.6422 1.3498 1.1124 1.0045 1.0045 0.7973 0.7973 0.6612 0.5997 0.5997 0.5235 0.5235 0.5160 0.3054 0.3054 0.3930 0.1480 0.1675 0.1715 0.1802 0.1900 0.1900 0.3706 0.3543 0.3434 0.3103 0.3103 0.2184 0.2878 0.2822 0.2758 0.2469 0.2469 0.2369 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.62821195 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404745.67778029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52092336 PAW double counting = 70648.64847424 -69029.64727339 entropy T*S EENTRO = -0.00114236 eigenvalues EBANDS = -2552.67525770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.75616003 eV energy without entropy = -387.75501768 energy(sigma->0) = -387.75577925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8070 total energy-change (2. order) :-0.2148056E-02 (-0.4549115E-05) number of electron 674.0000008 magnetization 0.0025555 augmentation part 200.4814977 magnetization 0.0099871 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.191881 electrons x Angstroem Tr[quadrupol] -14454.846556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001077 eV added-field ion interaction -16.496801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30860E-02 rms(broyden)= 0.30855E-02 rms(prec ) = 0.36275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 12.0746 12.0746 4.5073 2.4362 1.8715 1.8715 1.9078 1.5711 1.5711 1.1001 1.1001 0.9621 0.9621 0.8224 0.8224 0.6302 0.6302 0.5605 0.5605 0.4375 0.2716 0.2716 0.4102 0.3779 0.1447 0.3482 0.3353 0.1677 0.1724 0.1801 0.1967 0.3126 0.2993 0.2162 0.2777 0.2705 0.2455 0.2425 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.15441405 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404746.89144094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52170593 PAW double counting = 70648.34127761 -69029.33877349 entropy T*S EENTRO = -0.00114468 eigenvalues EBANDS = -2545.99203074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.75830809 eV energy without entropy = -387.75716341 energy(sigma->0) = -387.75792653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7186 total energy-change (2. order) :-0.7180077E-03 (-0.2071002E-05) number of electron 674.0000008 magnetization 0.0091293 augmentation part 200.4812619 magnetization 0.0121118 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.194595 electrons x Angstroem Tr[quadrupol] -14454.755107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001108 eV added-field ion interaction -19.052481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23079E-02 rms(broyden)= 0.23075E-02 rms(prec ) = 0.24648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 11.9944 11.9944 4.9058 2.4279 1.8945 1.8945 1.9441 1.5654 1.5654 1.3297 1.1469 0.9429 0.9429 0.8003 0.8003 0.7176 0.7176 0.6095 0.5103 0.4091 0.4091 0.2750 0.2750 0.3938 0.1447 0.3702 0.3468 0.1677 0.1725 0.1800 0.1976 0.3128 0.2993 0.3059 0.2159 0.2769 0.2614 0.2425 0.2425 0.2429 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.59870388 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404747.53497151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52272456 PAW double counting = 70648.68166554 -69029.67834569 entropy T*S EENTRO = -0.00114315 eigenvalues EBANDS = -2542.79534390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.75902610 eV energy without entropy = -387.75788295 energy(sigma->0) = -387.75864505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6768 total energy-change (2. order) :-0.4820353E-03 (-0.1154401E-05) number of electron 674.0000008 magnetization 0.0064072 augmentation part 200.4813456 magnetization 0.0074341 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.197445 electrons x Angstroem Tr[quadrupol] -14454.723362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001141 eV added-field ion interaction -20.509763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20234E-02 rms(broyden)= 0.20230E-02 rms(prec ) = 0.21252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 12.0084 12.0084 4.9801 2.4492 2.2391 1.9048 1.9048 1.6179 1.6179 1.2347 1.2347 0.9489 0.9489 0.9769 0.7991 0.7991 0.6816 0.5896 0.4768 0.4768 0.4959 0.4303 0.3811 0.1450 0.2713 0.2713 0.3494 0.3453 0.1677 0.1723 0.1800 0.1977 0.3131 0.2984 0.2253 0.2547 0.2547 0.2769 0.2410 0.2453 0.2489 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.14138923 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.16831937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52330575 PAW double counting = 70648.76094596 -69029.75789291 entropy T*S EENTRO = -0.00113539 eigenvalues EBANDS = -2540.70548557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.75950813 eV energy without entropy = -387.75837275 energy(sigma->0) = -387.75912967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6404 total energy-change (2. order) :-0.4530643E-03 (-0.4500348E-06) number of electron 674.0000008 magnetization 0.0104660 augmentation part 200.4816706 magnetization 0.0111876 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.198593 electrons x Angstroem Tr[quadrupol] -14454.697984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001154 eV added-field ion interaction -21.221479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16118E-02 rms(broyden)= 0.16114E-02 rms(prec ) = 0.16718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 12.0657 12.0657 5.0080 2.5100 2.3125 1.8975 1.8975 1.6791 1.6791 1.3299 1.3299 0.9601 0.9601 0.9752 0.7976 0.7976 0.6505 0.5518 0.5518 0.5404 0.4655 0.4655 0.3953 0.2823 0.2823 0.1455 0.3649 0.3482 0.1677 0.1723 0.1799 0.1927 0.3225 0.3130 0.2204 0.2918 0.2765 0.2651 0.2651 0.2465 0.2465 0.2402 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.42965971 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.23672640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52221047 PAW double counting = 70648.99571661 -69029.99221462 entropy T*S EENTRO = -0.00113061 eigenvalues EBANDS = -2539.92516051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.75996120 eV energy without entropy = -387.75883059 energy(sigma->0) = -387.75958433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6597 total energy-change (2. order) :-0.3336638E-03 (-0.6378884E-06) number of electron 674.0000008 magnetization 0.0082244 augmentation part 200.4819642 magnetization 0.0073283 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.196576 electrons x Angstroem Tr[quadrupol] -14455.270626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001130 eV added-field ion interaction -9.862261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26378E-02 rms(broyden)= 0.26373E-02 rms(prec ) = 0.37565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 12.3820 12.3820 5.0142 2.6367 2.3334 1.8737 1.8737 1.6616 1.6616 1.3775 1.3775 0.9698 0.9698 0.9708 0.8662 0.8662 0.5441 0.5441 0.6553 0.5928 0.5928 0.5614 0.0734 0.4569 0.3963 0.1455 0.3653 0.1675 0.1800 0.1724 0.3470 0.2019 0.3120 0.3120 0.3132 0.2902 0.2902 0.2792 0.2658 0.2387 0.2387 0.2408 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.78890064 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.32975453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52151235 PAW double counting = 70649.58928805 -69030.58529998 entropy T*S EENTRO = -0.00114702 eigenvalues EBANDS = -2551.19147852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76029486 eV energy without entropy = -387.75914784 energy(sigma->0) = -387.75991252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3807 total energy-change (2. order) :-0.8063542E-04 (-0.1176005E-06) number of electron 674.0000008 magnetization 0.0104907 augmentation part 200.4819038 magnetization 0.0101316 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.196064 electrons x Angstroem Tr[quadrupol] -14455.536505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001125 eV added-field ion interaction -4.571744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16075E-02 rms(broyden)= 0.16070E-02 rms(prec ) = 0.22208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 10.7584 4.8761 4.8761 3.0144 2.4277 2.4277 1.5297 1.5297 1.3240 1.3240 0.9444 0.9444 1.0662 0.9505 0.9505 0.6861 0.6861 0.6031 0.5508 0.0959 0.4486 0.4486 0.1418 0.3916 0.1676 0.1726 0.3592 0.3592 0.2092 0.3178 0.3092 0.3092 0.2727 0.2727 0.2772 0.2645 0.2329 0.2423 0.2423 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07942390 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.28806557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52092505 PAW double counting = 70649.73810205 -69030.73399236 entropy T*S EENTRO = -0.00114472 eigenvalues EBANDS = -2556.52330799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76037550 eV energy without entropy = -387.75923077 energy(sigma->0) = -387.75999392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5663 total energy-change (2. order) :-0.9269787E-04 (-0.2290316E-06) number of electron 674.0000008 magnetization 0.0125870 augmentation part 200.4815071 magnetization 0.0115400 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.197387 electrons x Angstroem Tr[quadrupol] -14455.663220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001140 eV added-field ion interaction -2.246859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12240E-02 rms(broyden)= 0.12230E-02 rms(prec ) = 0.14855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 10.7848 5.0162 5.0162 3.2864 2.1996 2.1996 1.4701 1.4701 1.5521 1.5521 1.1393 1.1393 0.9399 0.9399 0.9194 0.7106 0.6955 0.5921 0.0553 0.5377 0.4506 0.4506 0.1400 0.1677 0.1726 0.3874 0.3618 0.3618 0.2013 0.3505 0.2514 0.2514 0.3125 0.3125 0.2756 0.2756 0.2838 0.2386 0.2421 0.2476 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40429348 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.40875776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52090840 PAW double counting = 70650.10805307 -69031.10468265 entropy T*S EENTRO = -0.00114093 eigenvalues EBANDS = -2558.72682595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76046819 eV energy without entropy = -387.75932727 energy(sigma->0) = -387.76008789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5567 total energy-change (2. order) :-0.1760199E-03 (-0.2628395E-06) number of electron 674.0000008 magnetization 0.0151733 augmentation part 200.4812927 magnetization 0.0132977 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.198966 electrons x Angstroem Tr[quadrupol] -14455.736989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001158 eV added-field ion interaction -1.077553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18132E-02 rms(broyden)= 0.18126E-02 rms(prec ) = 0.25371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 10.8648 5.0710 5.0710 3.4255 2.1236 2.1236 1.5378 1.5378 1.5733 1.5733 1.3087 0.9665 0.9665 1.0793 0.8825 0.7360 0.6807 0.5668 0.5668 0.0455 0.4545 0.4545 0.1414 0.4125 0.3943 0.1676 0.1730 0.1707 0.3549 0.3549 0.2155 0.2805 0.2805 0.3175 0.3175 0.3115 0.2780 0.2717 0.2422 0.2485 0.2473 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57358135 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.61476132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52109832 PAW double counting = 70650.45374974 -69031.45088880 entropy T*S EENTRO = -0.00113171 eigenvalues EBANDS = -2559.68997595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76064421 eV energy without entropy = -387.75951250 energy(sigma->0) = -387.76026698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5064 total energy-change (2. order) :-0.1576446E-03 (-0.2264854E-06) number of electron 674.0000008 magnetization 0.0089621 augmentation part 200.4811697 magnetization 0.0061986 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.200305 electrons x Angstroem Tr[quadrupol] -14455.747455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001174 eV added-field ion interaction -1.084800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21912E-02 rms(broyden)= 0.21908E-02 rms(prec ) = 0.31640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 11.0363 5.2188 5.2188 3.4138 2.2149 2.2149 1.6935 1.6935 1.4425 1.4425 1.3756 1.1070 0.9327 0.9327 0.7751 0.7751 0.6620 0.6620 0.6658 0.0559 0.5177 0.5177 0.4851 0.1411 0.1676 0.1706 0.1726 0.3868 0.3675 0.3675 0.2101 0.2879 0.2879 0.3195 0.3195 0.3129 0.2897 0.2774 0.2375 0.2530 0.2403 0.2449 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56631834 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.76035953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52120963 PAW double counting = 70650.78518193 -69031.78260810 entropy T*S EENTRO = -0.00112960 eigenvalues EBANDS = -2559.53709869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76080186 eV energy without entropy = -387.75967226 energy(sigma->0) = -387.76042533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3736 total energy-change (2. order) :-0.2121342E-03 (-0.1198040E-06) number of electron 674.0000008 magnetization 0.0038015 augmentation part 200.4814014 magnetization 0.0022257 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.200837 electrons x Angstroem Tr[quadrupol] -14455.725026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001180 eV added-field ion interaction -1.686905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11511E-02 rms(broyden)= 0.11503E-02 rms(prec ) = 0.16448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 11.0695 5.2441 5.2441 3.5468 2.5856 2.5856 1.8692 1.6420 1.3619 1.3619 1.3137 0.9268 0.9268 0.9873 0.9305 0.9305 0.8195 0.6213 0.6213 0.5610 0.5610 0.0590 0.4390 0.4390 0.1393 0.3784 0.3616 0.3616 0.1678 0.1700 0.1726 0.1919 0.2814 0.2814 0.3266 0.3121 0.3010 0.2804 0.2738 0.2338 0.2409 0.2453 0.2473 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96420760 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.82131141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52087082 PAW double counting = 70650.75754278 -69031.75489113 entropy T*S EENTRO = -0.00113392 eigenvalues EBANDS = -2558.87398290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76101399 eV energy without entropy = -387.75988007 energy(sigma->0) = -387.76063602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4241 total energy-change (2. order) :-0.1965388E-03 (-0.1401414E-06) number of electron 674.0000008 magnetization 0.0040332 augmentation part 200.4815681 magnetization 0.0034929 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.201319 electrons x Angstroem Tr[quadrupol] -14455.699142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001186 eV added-field ion interaction -2.291617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53035E-03 rms(broyden)= 0.52879E-03 rms(prec ) = 0.72409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1601 11.0910 5.0335 5.0335 2.5046 2.5046 1.8375 1.8375 1.3594 1.3067 1.3067 0.9664 0.9664 0.9644 0.8706 0.6874 0.6874 0.6664 0.6066 0.5462 0.0741 0.3924 0.3924 0.3748 0.3748 0.3626 0.3416 0.1678 0.1746 0.1706 0.1921 0.3162 0.3083 0.2166 0.2224 0.2822 0.2753 0.2397 0.2466 0.2515 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35949009 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.83357254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52050939 PAW double counting = 70650.72176646 -69031.71899969 entropy T*S EENTRO = -0.00113390 eigenvalues EBANDS = -2558.25695450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76121053 eV energy without entropy = -387.76007663 energy(sigma->0) = -387.76083256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4292 total energy-change (2. order) :-0.1396464E-03 (-0.1638032E-06) number of electron 674.0000008 magnetization 0.0028218 augmentation part 200.4815594 magnetization 0.0021949 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.201941 electrons x Angstroem Tr[quadrupol] -14455.671226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001193 eV added-field ion interaction -2.901222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25784E-03 rms(broyden)= 0.25463E-03 rms(prec ) = 0.32267E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 11.3016 5.0950 5.0950 2.6936 2.6936 1.8960 1.8960 1.3958 1.3194 1.3194 0.9304 0.9304 0.9644 0.8808 0.6731 0.6731 0.7085 0.5752 0.5752 0.5859 0.0603 0.4667 0.3877 0.3877 0.3599 0.3473 0.1678 0.1731 0.1713 0.3217 0.3140 0.3072 0.2068 0.2197 0.2197 0.2820 0.2747 0.2416 0.2536 0.2494 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74987745 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.83726875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52039992 PAW double counting = 70650.86810385 -69031.86544659 entropy T*S EENTRO = -0.00113289 eigenvalues EBANDS = -2557.64356733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76135018 eV energy without entropy = -387.76021728 energy(sigma->0) = -387.76097255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3333 total energy-change (2. order) :-0.9459573E-04 (-0.5698298E-07) number of electron 674.0000008 magnetization 0.0001483 augmentation part 200.4816019 magnetization -0.0002833 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.202289 electrons x Angstroem Tr[quadrupol] -14455.642704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001197 eV added-field ion interaction -3.509778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23185E-03 rms(broyden)= 0.22838E-03 rms(prec ) = 0.29897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1620 11.3281 5.0709 5.0709 2.7964 2.7964 1.9523 1.9523 1.3872 1.3157 1.3157 0.9407 0.9407 0.9767 0.9268 0.8102 0.6890 0.6890 0.6211 0.6211 0.0586 0.5815 0.4339 0.4339 0.1678 0.1710 0.1733 0.3796 0.3796 0.3667 0.2077 0.2077 0.3309 0.3234 0.3140 0.2939 0.2297 0.2838 0.2733 0.2520 0.2455 0.2467 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14131699 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.85143963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52034924 PAW double counting = 70650.78815224 -69031.78548252 entropy T*S EENTRO = -0.00113330 eigenvalues EBANDS = -2557.02089195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76144477 eV energy without entropy = -387.76031148 energy(sigma->0) = -387.76106701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3312 total energy-change (2. order) :-0.7155224E-04 (-0.6103828E-07) number of electron 674.0000008 magnetization -0.0012442 augmentation part 200.4816108 magnetization -0.0010787 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.202702 electrons x Angstroem Tr[quadrupol] -14455.611905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001202 eV added-field ion interaction -4.121725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17946E-03 rms(broyden)= 0.17511E-03 rms(prec ) = 0.20692E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 11.4643 5.3449 5.3449 3.6718 2.4020 2.4020 1.6869 1.6869 1.3609 1.1860 1.1860 0.9516 0.9516 0.9154 0.7960 0.7960 0.8007 0.6201 0.6201 0.5584 0.0652 0.4796 0.4533 0.3981 0.3830 0.3715 0.3645 0.1678 0.1712 0.1731 0.2019 0.3350 0.3216 0.3141 0.2165 0.2373 0.2373 0.2839 0.2762 0.2463 0.2520 0.2505 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52936575 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.82334880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52015032 PAW double counting = 70650.74412291 -69031.74158493 entropy T*S EENTRO = -0.00113318 eigenvalues EBANDS = -2556.43677255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76151633 eV energy without entropy = -387.76038314 energy(sigma->0) = -387.76113860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) :-0.5705708E-04 (-0.7587690E-07) number of electron 674.0000008 magnetization -0.0014208 augmentation part 200.4816244 magnetization -0.0009114 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.203192 electrons x Angstroem Tr[quadrupol] -14455.582887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001208 eV added-field ion interaction -4.737953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17221E-03 rms(broyden)= 0.16766E-03 rms(prec ) = 0.19789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2052 11.6534 5.4859 5.4859 4.3514 2.4613 2.4613 1.6870 1.6870 1.4067 1.2127 1.2127 0.9638 0.9638 0.9265 0.8072 0.7515 0.7515 0.6786 0.6786 0.5598 0.5598 0.0630 0.4315 0.4315 0.3783 0.3783 0.3642 0.1678 0.1701 0.1730 0.1858 0.3389 0.3276 0.2120 0.3104 0.3064 0.2874 0.2761 0.2305 0.2451 0.2526 0.2526 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91313157 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.82725328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52008097 PAW double counting = 70650.71739971 -69031.71491321 entropy T*S EENTRO = -0.00113179 eigenvalues EBANDS = -2555.81657151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76157338 eV energy without entropy = -387.76044159 energy(sigma->0) = -387.76119612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3089 total energy-change (2. order) :-0.2754745E-04 (-0.4544532E-07) number of electron 674.0000008 magnetization 0.0001665 augmentation part 200.4816264 magnetization 0.0006850 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.203485 electrons x Angstroem Tr[quadrupol] -14455.552855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001211 eV added-field ion interaction -5.351898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10732E-03 rms(broyden)= 0.10002E-03 rms(prec ) = 0.10494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 11.3276 4.8566 3.4575 3.1059 2.5817 1.9517 1.3931 1.3931 1.3076 1.3076 1.1002 1.1002 0.8816 0.7840 0.7174 0.0484 0.6069 0.6069 0.5798 0.5798 0.4359 0.4359 0.4150 0.3697 0.3697 0.1675 0.1707 0.1856 0.3453 0.3297 0.3032 0.3032 0.2181 0.2255 0.2817 0.2710 0.2664 0.2394 0.2487 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.29918302 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.82720560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52007025 PAW double counting = 70650.71154787 -69031.70908407 entropy T*S EENTRO = -0.00113209 eigenvalues EBANDS = -2555.20266448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76160093 eV energy without entropy = -387.76046884 energy(sigma->0) = -387.76122357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) : 0.4722824E-07 (-0.1432002E-07) number of electron 674.0000008 magnetization 0.0001665 augmentation part 200.4816264 magnetization 0.0006850 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.203638 electrons x Angstroem Tr[quadrupol] -14455.521801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001213 eV added-field ion interaction -5.963513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.68756681 Ewald energy TEWEN = 354884.49705085 -Hartree energ DENC = -404748.82704733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52015144 PAW double counting = 70650.72278844 -69031.72028298 entropy T*S EENTRO = -0.00113249 eigenvalues EBANDS = -2554.59132893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.76160088 eV energy without entropy = -387.76046839 energy(sigma->0) = -387.76122339 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8420 2 -73.8346 3 -73.8412 4 -73.8342 5 -73.8353 6 -73.8300 7 -73.8351 8 -73.8345 9 -73.8347 10 -73.8381 11 -73.8428 12 -73.8391 13 -73.8357 14 -73.8388 15 -73.8361 16 -73.8371 17 -74.3446 18 -74.3383 19 -74.3402 20 -74.3199 21 -74.3395 22 -74.3272 23 -74.3364 24 -74.3435 25 -74.3304 26 -74.3322 27 -74.3214 28 -74.3238 29 -74.3467 30 -74.3480 31 -74.3276 32 -74.3486 33 -74.3049 34 -74.2742 35 -74.3274 36 -74.3130 37 -74.3092 38 -74.3098 39 -74.3100 40 -74.3138 41 -74.3064 42 -74.2892 43 -74.2999 44 -74.3136 45 -74.2940 46 -74.3086 47 -74.3292 48 -74.3121 49 -73.8023 50 -73.7823 51 -73.7846 52 -73.8112 53 -73.7719 54 -73.7926 55 -73.7756 56 -73.8075 57 -73.7909 58 -73.7838 59 -73.7840 60 -73.8237 61 -73.8065 62 -73.7729 63 -73.7972 64 -73.8064 65 -37.0350 66 -41.4105 67 -42.6191 68 -43.7442 69 -77.3583 70 -77.0447 71 -76.0562 72 -80.8258 73 -97.1514 E-fermi : -0.1442 XC(G=0): -5.1139 alpha+bet : -5.3927 Fermi energy: -0.1441772914 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.0200 1.00000 2 -23.9688 1.00000 3 -22.9933 1.00000 4 -20.7800 1.00000 5 -13.9746 1.00000 6 -12.3131 1.00000 7 -10.6443 1.00000 8 -10.1619 1.00000 9 -9.7663 1.00000 10 -8.4172 1.00000 11 -8.0294 1.00000 12 -7.9335 1.00000 13 -7.9311 1.00000 14 -7.9295 1.00000 15 -7.9222 1.00000 16 -7.9200 1.00000 17 -7.9150 1.00000 18 -7.5656 1.00000 19 -7.2941 1.00000 20 -7.2378 1.00000 21 -6.9978 1.00000 22 -6.9948 1.00000 23 -6.9942 1.00000 24 -6.8753 1.00000 25 -6.8547 1.00000 26 -6.8516 1.00000 27 -6.8509 1.00000 28 -6.8484 1.00000 29 -6.8458 1.00000 30 -6.8443 1.00000 31 -6.8424 1.00000 32 -6.8416 1.00000 33 -6.4031 1.00000 34 -6.3901 1.00000 35 -6.3889 1.00000 36 -6.3401 1.00000 37 -6.2253 1.00000 38 -6.1019 1.00000 39 -6.1015 1.00000 40 -6.0964 1.00000 41 -6.0828 1.00000 42 -6.0824 1.00000 43 -6.0802 1.00000 44 -6.0801 1.00000 45 -6.0783 1.00000 46 -6.0767 1.00000 47 -6.0759 1.00000 48 -6.0749 1.00000 49 -6.0739 1.00000 50 -6.0727 1.00000 51 -6.0706 1.00000 52 -6.0178 1.00000 53 -5.9887 1.00000 54 -5.9829 1.00000 55 -5.9522 1.00000 56 -5.9398 1.00000 57 -5.9308 1.00000 58 -5.9291 1.00000 59 -5.9273 1.00000 60 -5.9223 1.00000 61 -5.8979 1.00000 62 -5.7275 1.00000 63 -5.7224 1.00000 64 -5.7215 1.00000 65 -5.7201 1.00000 66 -5.7154 1.00000 67 -5.6408 1.00000 68 -5.6015 1.00000 69 -5.6010 1.00000 70 -5.5999 1.00000 71 -5.5949 1.00000 72 -5.5944 1.00000 73 -5.5728 1.00000 74 -5.2583 1.00000 75 -5.2561 1.00000 76 -5.2538 1.00000 77 -5.2523 1.00000 78 -5.2507 1.00000 79 -5.2488 1.00000 80 -5.1797 1.00000 81 -5.1732 1.00000 82 -5.1640 1.00000 83 -5.1056 1.00000 84 -5.1040 1.00000 85 -5.1029 1.00000 86 -5.1027 1.00000 87 -5.1007 1.00000 88 -5.0859 1.00000 89 -5.0623 1.00000 90 -5.0608 1.00000 91 -5.0550 1.00000 92 -5.0531 1.00000 93 -5.0516 1.00000 94 -5.0466 1.00000 95 -4.6896 1.00000 96 -4.6658 1.00000 97 -4.6606 1.00000 98 -4.6550 1.00000 99 -4.6527 1.00000 100 -4.6487 1.00000 101 -4.6026 1.00000 102 -4.5930 1.00000 103 -4.5882 1.00000 104 -4.5871 1.00000 105 -4.5868 1.00000 106 -4.5862 1.00000 107 -4.5852 1.00000 108 -4.5849 1.00000 109 -4.5835 1.00000 110 -4.5784 1.00000 111 -4.5749 1.00000 112 -4.5731 1.00000 113 -4.4595 1.00000 114 -4.4414 1.00000 115 -4.4378 1.00000 116 -4.4366 1.00000 117 -4.4363 1.00000 118 -4.4328 1.00000 119 -4.3360 1.00000 120 -4.1699 1.00000 121 -4.1591 1.00000 122 -4.1557 1.00000 123 -4.1500 1.00000 124 -4.1478 1.00000 125 -4.1410 1.00000 126 -4.1409 1.00000 127 -4.1399 1.00000 128 -4.0609 1.00000 129 -4.0558 1.00000 130 -4.0474 1.00000 131 -4.0275 1.00000 132 -4.0106 1.00000 133 -3.9999 1.00000 134 -3.9886 1.00000 135 -3.9875 1.00000 136 -3.9854 1.00000 137 -3.9806 1.00000 138 -3.9667 1.00000 139 -3.9372 1.00000 140 -3.8379 1.00000 141 -3.8367 1.00000 142 -3.8333 1.00000 143 -3.8322 1.00000 144 -3.8270 1.00000 145 -3.8252 1.00000 146 -3.8251 1.00000 147 -3.8204 1.00000 148 -3.8001 1.00000 149 -3.7104 1.00000 150 -3.7086 1.00000 151 -3.6824 1.00000 152 -3.6144 1.00000 153 -3.6138 1.00000 154 -3.6131 1.00000 155 -3.6079 1.00000 156 -3.6000 1.00000 157 -3.5961 1.00000 158 -3.5284 1.00000 159 -3.5212 1.00000 160 -3.5196 1.00000 161 -3.3592 1.00000 162 -3.3581 1.00000 163 -3.3567 1.00000 164 -3.3553 1.00000 165 -3.3492 1.00000 166 -3.3461 1.00000 167 -3.2731 1.00000 168 -3.2719 1.00000 169 -3.2642 1.00000 170 -3.2585 1.00000 171 -3.2535 1.00000 172 -3.2526 1.00000 173 -3.2483 1.00000 174 -3.2324 1.00000 175 -3.1978 1.00000 176 -3.1808 1.00000 177 -3.1753 1.00000 178 -3.1719 1.00000 179 -3.1691 1.00000 180 -3.1664 1.00000 181 -3.1649 1.00000 182 -3.1627 1.00000 183 -3.1624 1.00000 184 -3.1572 1.00000 185 -3.1559 1.00000 186 -3.1544 1.00000 187 -3.1501 1.00000 188 -3.1478 1.00000 189 -3.1464 1.00000 190 -3.1446 1.00000 191 -3.1425 1.00000 192 -3.1409 1.00000 193 -3.1380 1.00000 194 -3.1001 1.00000 195 -3.0517 1.00000 196 -3.0224 1.00000 197 -3.0155 1.00000 198 -3.0135 1.00000 199 -3.0099 1.00000 200 -3.0025 1.00000 201 -2.9697 1.00000 202 -2.9605 1.00000 203 -2.9564 1.00000 204 -2.9544 1.00000 205 -2.9444 1.00000 206 -2.9436 1.00000 207 -2.8980 1.00000 208 -2.8695 1.00000 209 -2.8639 1.00000 210 -2.8606 1.00000 211 -2.8523 1.00000 212 -2.8401 1.00000 213 -2.8336 1.00000 214 -2.8301 1.00000 215 -2.8195 1.00000 216 -2.5890 1.00000 217 -2.4622 1.00000 218 -2.4613 1.00000 219 -2.4589 1.00000 220 -2.4574 1.00000 221 -2.4549 1.00000 222 -2.4544 1.00000 223 -2.3871 1.00000 224 -2.3864 1.00000 225 -2.3831 1.00000 226 -2.3798 1.00000 227 -2.3792 1.00000 228 -2.3740 1.00000 229 -2.3571 1.00000 230 -2.3540 1.00000 231 -2.3530 1.00000 232 -2.2702 1.00000 233 -2.2566 1.00000 234 -2.2433 1.00000 235 -2.1925 1.00000 236 -2.1899 1.00000 237 -2.1883 1.00000 238 -2.1871 1.00000 239 -2.1844 1.00000 240 -2.1833 1.00000 241 -2.1381 1.00000 242 -2.0915 1.00000 243 -2.0817 1.00000 244 -2.0794 1.00000 245 -2.0737 1.00000 246 -1.9733 1.00000 247 -1.8184 1.00000 248 -1.8065 1.00000 249 -1.8044 1.00000 250 -1.7963 1.00000 251 -1.7945 1.00000 252 -1.7939 1.00000 253 -1.7400 1.00000 254 -1.7200 1.00000 255 -1.7069 1.00000 256 -1.7049 1.00000 257 -1.6979 1.00000 258 -1.6975 1.00000 259 -1.6938 1.00000 260 -1.6890 1.00000 261 -1.6608 1.00000 262 -1.6590 1.00000 263 -1.6578 1.00000 264 -1.6539 1.00000 265 -1.6502 1.00000 266 -1.6304 1.00000 267 -1.5651 1.00000 268 -1.5107 1.00000 269 -1.4959 1.00000 270 -1.4931 1.00000 271 -1.4830 1.00000 272 -1.4782 1.00000 273 -1.4746 1.00000 274 -1.4356 1.00000 275 -1.4142 1.00000 276 -1.4107 1.00000 277 -1.4065 1.00000 278 -1.3766 1.00000 279 -1.3659 1.00000 280 -1.3625 1.00000 281 -1.3590 1.00000 282 -1.3582 1.00000 283 -1.3552 1.00000 284 -1.3515 1.00000 285 -1.3386 1.00000 286 -1.2383 1.00000 287 -1.2168 1.00000 288 -1.2131 1.00000 289 -1.2108 1.00000 290 -1.2054 1.00000 291 -1.2023 1.00000 292 -1.1959 1.00000 293 -1.0954 1.00000 294 -1.0903 1.00000 295 -1.0841 1.00000 296 -1.0123 1.00000 297 -0.9144 1.00000 298 -0.9023 1.00000 299 -0.8431 1.00000 300 -0.6840 1.00000 301 -0.6831 1.00000 302 -0.6802 1.00000 303 -0.6744 1.00000 304 -0.6727 1.00000 305 -0.6696 1.00000 306 -0.6214 1.00000 307 -0.6208 1.00000 308 -0.5222 1.00000 309 -0.5032 1.00000 310 -0.4858 1.00000 311 -0.4802 1.00000 312 -0.4769 1.00000 313 -0.4509 1.00000 314 -0.4473 1.00000 315 -0.3766 1.00000 316 -0.3695 1.00000 317 -0.3572 1.00000 318 -0.3076 1.00002 319 -0.2776 1.00053 320 -0.2743 1.00072 321 -0.2692 1.00115 322 -0.1699 0.87846 323 -0.1584 0.73023 324 -0.1094 0.04154 325 -0.1060 0.02004 326 -0.1039 0.00847 327 -0.1020 -0.00055 328 -0.0998 -0.00900 329 -0.0996 -0.01005 330 -0.0977 -0.01631 331 -0.0965 -0.01962 332 -0.0946 -0.02422 333 -0.0921 -0.02895 334 -0.0898 -0.03197 335 -0.0888 -0.03300 336 -0.0530 -0.01358 337 -0.0524 -0.01308 338 -0.0486 -0.01054 339 0.0791 -0.00000 340 0.1214 -0.00000 341 0.1246 -0.00000 342 0.1274 -0.00000 343 0.1275 -0.00000 344 0.1283 -0.00000 345 0.1323 -0.00000 346 0.1470 -0.00000 347 0.1523 -0.00000 348 0.1529 -0.00000 349 0.1573 -0.00000 350 0.1599 -0.00000 351 0.1621 -0.00000 352 0.1636 -0.00000 353 0.2271 -0.00000 354 0.4202 -0.00000 355 0.4209 -0.00000 356 0.4211 -0.00000 357 0.4614 -0.00000 358 0.4641 -0.00000 359 0.4655 -0.00000 360 0.5041 -0.00000 361 0.7643 -0.00000 362 0.7958 -0.00000 363 0.8417 -0.00000 364 1.3758 0.00000 365 1.9129 0.00000 366 1.9141 0.00000 367 1.9149 0.00000 368 1.9156 0.00000 369 1.9163 0.00000 370 1.9189 0.00000 371 2.1837 0.00000 372 2.2368 0.00000 373 2.2420 0.00000 374 2.2477 0.00000 375 2.2566 0.00000 376 2.2599 0.00000 377 2.2730 0.00000 378 2.3398 0.00000 379 2.4042 0.00000 380 2.4389 0.00000 381 2.4421 0.00000 382 2.4500 0.00000 383 2.4537 0.00000 384 2.5058 0.00000 385 2.5558 0.00000 386 2.5878 0.00000 387 2.5929 0.00000 388 2.6108 0.00000 389 2.9309 0.00000 390 2.9344 0.00000 391 2.9552 0.00000 392 3.2207 0.00000 393 3.5456 0.00000 394 3.5657 0.00000 395 3.5720 0.00000 396 3.5877 0.00000 397 3.6223 0.00000 398 3.6530 0.00000 399 4.4162 0.00000 400 4.4762 0.00000 401 4.5266 0.00000 402 4.5623 0.00000 403 4.6254 0.00000 404 4.6843 0.00000 405 4.8816 0.00000 406 5.1561 0.00000 407 5.3212 0.00000 408 5.3751 0.00000 409 5.4059 0.00000 410 5.4397 0.00000 411 5.4581 0.00000 412 5.4868 0.00000 413 5.5185 0.00000 414 5.6748 0.00000 415 5.7981 0.00000 416 5.8449 0.00000 417 5.8737 0.00000 418 5.9147 0.00000 419 5.9626 0.00000 420 5.9695 0.00000 421 5.9842 0.00000 422 6.0355 0.00000 423 6.1164 0.00000 424 6.3255 0.00000 425 6.3591 0.00000 426 6.4105 0.00000 427 6.4356 0.00000 428 6.4473 0.00000 429 6.4914 0.00000 430 6.6425 0.00000 431 6.6827 0.00000 432 6.7315 0.00000 433 6.7997 0.00000 434 6.8100 0.00000 435 6.8369 0.00000 436 6.8840 0.00000 437 7.0602 0.00000 438 7.1383 0.00000 439 7.2148 0.00000 440 7.2325 0.00000 441 7.2445 0.00000 442 7.2881 0.00000 443 7.3419 0.00000 444 7.3929 0.00000 445 7.4615 0.00000 446 7.4906 0.00000 447 10.4366 0.00000 448 10.5581 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -31.0199 1.00000 2 -23.9687 1.00000 3 -22.9932 1.00000 4 -20.7798 1.00000 5 -13.9745 1.00000 6 -12.3130 1.00000 7 -10.6442 1.00000 8 -10.1618 1.00000 9 -9.5226 1.00000 10 -8.8428 1.00000 11 -8.2326 1.00000 12 -8.2316 1.00000 13 -8.1788 1.00000 14 -8.0261 1.00000 15 -7.5720 1.00000 16 -7.5314 1.00000 17 -7.3421 1.00000 18 -7.3399 1.00000 19 -7.2113 1.00000 20 -7.0532 1.00000 21 -7.0205 1.00000 22 -7.0101 1.00000 23 -7.0067 1.00000 24 -7.0029 1.00000 25 -6.8270 1.00000 26 -6.8236 1.00000 27 -6.7675 1.00000 28 -6.6674 1.00000 29 -6.6656 1.00000 30 -6.6349 1.00000 31 -6.6016 1.00000 32 -6.5987 1.00000 33 -6.5176 1.00000 34 -6.5056 1.00000 35 -6.4764 1.00000 36 -6.4064 1.00000 37 -6.3840 1.00000 38 -6.3826 1.00000 39 -6.3289 1.00000 40 -6.2788 1.00000 41 -6.2668 1.00000 42 -6.2635 1.00000 43 -6.2455 1.00000 44 -6.2397 1.00000 45 -6.1726 1.00000 46 -6.1366 1.00000 47 -6.1312 1.00000 48 -6.1060 1.00000 49 -6.0555 1.00000 50 -6.0211 1.00000 51 -5.9915 1.00000 52 -5.9560 1.00000 53 -5.9525 1.00000 54 -5.9278 1.00000 55 -5.9223 1.00000 56 -5.9173 1.00000 57 -5.9127 1.00000 58 -5.8836 1.00000 59 -5.8671 1.00000 60 -5.8610 1.00000 61 -5.8571 1.00000 62 -5.8533 1.00000 63 -5.8491 1.00000 64 -5.8468 1.00000 65 -5.7901 1.00000 66 -5.7695 1.00000 67 -5.7501 1.00000 68 -5.6949 1.00000 69 -5.6851 1.00000 70 -5.6267 1.00000 71 -5.5988 1.00000 72 -5.5784 1.00000 73 -5.5250 1.00000 74 -5.5196 1.00000 75 -5.5177 1.00000 76 -5.5033 1.00000 77 -5.4319 1.00000 78 -5.4286 1.00000 79 -5.3190 1.00000 80 -5.3159 1.00000 81 -5.2102 1.00000 82 -5.2057 1.00000 83 -5.1571 1.00000 84 -5.1551 1.00000 85 -5.1086 1.00000 86 -5.1005 1.00000 87 -5.0894 1.00000 88 -4.9933 1.00000 89 -4.9889 1.00000 90 -4.9783 1.00000 91 -4.9732 1.00000 92 -4.9243 1.00000 93 -4.9209 1.00000 94 -4.9089 1.00000 95 -4.9025 1.00000 96 -4.8697 1.00000 97 -4.8092 1.00000 98 -4.8050 1.00000 99 -4.7483 1.00000 100 -4.7431 1.00000 101 -4.6956 1.00000 102 -4.6895 1.00000 103 -4.6660 1.00000 104 -4.6598 1.00000 105 -4.6550 1.00000 106 -4.6330 1.00000 107 -4.6290 1.00000 108 -4.5380 1.00000 109 -4.5313 1.00000 110 -4.5168 1.00000 111 -4.5030 1.00000 112 -4.4765 1.00000 113 -4.4681 1.00000 114 -4.4194 1.00000 115 -4.4124 1.00000 116 -4.3902 1.00000 117 -4.3442 1.00000 118 -4.2782 1.00000 119 -4.2723 1.00000 120 -4.2384 1.00000 121 -4.2307 1.00000 122 -4.2058 1.00000 123 -4.1622 1.00000 124 -4.1469 1.00000 125 -4.0780 1.00000 126 -4.0685 1.00000 127 -4.0648 1.00000 128 -4.0601 1.00000 129 -4.0410 1.00000 130 -4.0094 1.00000 131 -3.9763 1.00000 132 -3.9623 1.00000 133 -3.9583 1.00000 134 -3.9471 1.00000 135 -3.9398 1.00000 136 -3.9289 1.00000 137 -3.9054 1.00000 138 -3.8993 1.00000 139 -3.8916 1.00000 140 -3.8692 1.00000 141 -3.8553 1.00000 142 -3.8338 1.00000 143 -3.8300 1.00000 144 -3.8056 1.00000 145 -3.7737 1.00000 146 -3.7491 1.00000 147 -3.6951 1.00000 148 -3.6747 1.00000 149 -3.6605 1.00000 150 -3.6527 1.00000 151 -3.6479 1.00000 152 -3.6453 1.00000 153 -3.6383 1.00000 154 -3.6205 1.00000 155 -3.5801 1.00000 156 -3.5702 1.00000 157 -3.5515 1.00000 158 -3.5309 1.00000 159 -3.5263 1.00000 160 -3.5060 1.00000 161 -3.4958 1.00000 162 -3.4641 1.00000 163 -3.4571 1.00000 164 -3.4517 1.00000 165 -3.4426 1.00000 166 -3.4374 1.00000 167 -3.4321 1.00000 168 -3.4035 1.00000 169 -3.3997 1.00000 170 -3.3938 1.00000 171 -3.3352 1.00000 172 -3.3330 1.00000 173 -3.3130 1.00000 174 -3.3079 1.00000 175 -3.3053 1.00000 176 -3.2926 1.00000 177 -3.2749 1.00000 178 -3.2675 1.00000 179 -3.2574 1.00000 180 -3.2555 1.00000 181 -3.2442 1.00000 182 -3.1925 1.00000 183 -3.1747 1.00000 184 -3.1574 1.00000 185 -3.1439 1.00000 186 -3.1368 1.00000 187 -3.1285 1.00000 188 -3.1222 1.00000 189 -3.1132 1.00000 190 -3.1092 1.00000 191 -3.1017 1.00000 192 -3.0905 1.00000 193 -3.0835 1.00000 194 -3.0663 1.00000 195 -3.0630 1.00000 196 -3.0524 1.00000 197 -3.0492 1.00000 198 -2.9870 1.00000 199 -2.9830 1.00000 200 -2.9078 1.00000 201 -2.8852 1.00000 202 -2.8632 1.00000 203 -2.8071 1.00000 204 -2.8029 1.00000 205 -2.7966 1.00000 206 -2.7917 1.00000 207 -2.7805 1.00000 208 -2.7499 1.00000 209 -2.6821 1.00000 210 -2.6791 1.00000 211 -2.6732 1.00000 212 -2.6693 1.00000 213 -2.6514 1.00000 214 -2.5131 1.00000 215 -2.5110 1.00000 216 -2.5054 1.00000 217 -2.5006 1.00000 218 -2.4805 1.00000 219 -2.4510 1.00000 220 -2.3606 1.00000 221 -2.3357 1.00000 222 -2.3330 1.00000 223 -2.3312 1.00000 224 -2.3276 1.00000 225 -2.3246 1.00000 226 -2.3220 1.00000 227 -2.3188 1.00000 228 -2.3173 1.00000 229 -2.3070 1.00000 230 -2.2794 1.00000 231 -2.2783 1.00000 232 -2.2454 1.00000 233 -2.2398 1.00000 234 -2.2284 1.00000 235 -2.2169 1.00000 236 -2.1322 1.00000 237 -2.1288 1.00000 238 -2.1221 1.00000 239 -2.1112 1.00000 240 -2.0819 1.00000 241 -2.0581 1.00000 242 -2.0503 1.00000 243 -1.9950 1.00000 244 -1.9409 1.00000 245 -1.9242 1.00000 246 -1.9125 1.00000 247 -1.8797 1.00000 248 -1.8659 1.00000 249 -1.8515 1.00000 250 -1.8429 1.00000 251 -1.7424 1.00000 252 -1.7402 1.00000 253 -1.7337 1.00000 254 -1.7085 1.00000 255 -1.6634 1.00000 256 -1.6618 1.00000 257 -1.6286 1.00000 258 -1.5409 1.00000 259 -1.5394 1.00000 260 -1.5248 1.00000 261 -1.5184 1.00000 262 -1.5052 1.00000 263 -1.4962 1.00000 264 -1.4783 1.00000 265 -1.4662 1.00000 266 -1.3970 1.00000 267 -1.3737 1.00000 268 -1.3477 1.00000 269 -1.3451 1.00000 270 -1.3402 1.00000 271 -1.3370 1.00000 272 -1.2931 1.00000 273 -1.2816 1.00000 274 -1.2663 1.00000 275 -1.2561 1.00000 276 -1.2497 1.00000 277 -1.2489 1.00000 278 -1.2436 1.00000 279 -1.2312 1.00000 280 -1.2200 1.00000 281 -1.2158 1.00000 282 -1.1735 1.00000 283 -1.1609 1.00000 284 -1.1339 1.00000 285 -1.1215 1.00000 286 -1.0895 1.00000 287 -1.0832 1.00000 288 -1.0611 1.00000 289 -1.0578 1.00000 290 -1.0164 1.00000 291 -0.9953 1.00000 292 -0.9933 1.00000 293 -0.9902 1.00000 294 -0.9637 1.00000 295 -0.9610 1.00000 296 -0.8917 1.00000 297 -0.8220 1.00000 298 -0.8117 1.00000 299 -0.7728 1.00000 300 -0.7719 1.00000 301 -0.7576 1.00000 302 -0.7480 1.00000 303 -0.7057 1.00000 304 -0.6987 1.00000 305 -0.6508 1.00000 306 -0.6463 1.00000 307 -0.6279 1.00000 308 -0.6234 1.00000 309 -0.5911 1.00000 310 -0.5779 1.00000 311 -0.5757 1.00000 312 -0.5286 1.00000 313 -0.5244 1.00000 314 -0.5103 1.00000 315 -0.5074 1.00000 316 -0.4757 1.00000 317 -0.4617 1.00000 318 -0.4560 1.00000 319 -0.4396 1.00000 320 -0.4260 1.00000 321 -0.3958 1.00000 322 -0.3698 1.00000 323 -0.3595 1.00000 324 -0.3484 1.00000 325 -0.3323 1.00000 326 -0.3267 1.00000 327 -0.3232 1.00000 328 -0.3225 1.00000 329 -0.2974 1.00007 330 -0.2775 1.00053 331 -0.2744 1.00071 332 -0.2727 1.00084 333 -0.2689 1.00119 334 -0.2561 1.00344 335 -0.2469 1.00666 336 -0.2323 1.01591 337 -0.1555 0.68659 338 -0.1385 0.40485 339 -0.1355 0.35509 340 -0.1282 0.24379 341 -0.0779 -0.03409 342 -0.0723 -0.03028 343 -0.0698 -0.02818 344 -0.0665 -0.02523 345 -0.0610 -0.02018 346 -0.0564 -0.01623 347 -0.0374 -0.00502 348 -0.0348 -0.00417 349 0.0901 -0.00000 350 0.1173 -0.00000 351 0.1274 -0.00000 352 0.1600 -0.00000 353 0.1625 -0.00000 354 0.1854 -0.00000 355 0.1890 -0.00000 356 0.1985 -0.00000 357 0.4009 -0.00000 358 0.5061 -0.00000 359 0.5244 -0.00000 360 0.5256 -0.00000 361 0.6267 -0.00000 362 0.6489 -0.00000 363 0.7007 -0.00000 364 0.7057 -0.00000 365 0.7610 -0.00000 366 1.1469 -0.00000 367 1.4014 0.00000 368 1.4584 0.00000 369 1.5078 0.00000 370 1.5962 0.00000 371 1.6910 0.00000 372 1.7466 0.00000 373 1.8234 0.00000 374 1.8302 0.00000 375 1.8664 0.00000 376 1.9546 0.00000 377 2.1274 0.00000 378 2.1532 0.00000 379 2.1976 0.00000 380 2.3334 0.00000 381 2.3788 0.00000 382 2.8211 0.00000 383 2.8506 0.00000 384 2.8686 0.00000 385 2.9111 0.00000 386 3.0507 0.00000 387 3.1592 0.00000 388 3.2825 0.00000 389 3.3768 0.00000 390 3.3836 0.00000 391 3.4243 0.00000 392 3.4534 0.00000 393 3.8423 0.00000 394 3.9137 0.00000 395 4.0414 0.00000 396 4.0573 0.00000 397 4.1537 0.00000 398 4.1620 0.00000 399 4.2091 0.00000 400 4.3008 0.00000 401 4.3416 0.00000 402 4.8138 0.00000 403 5.1054 0.00000 404 5.1109 0.00000 405 5.1719 0.00000 406 5.2828 0.00000 407 5.3335 0.00000 408 5.3841 0.00000 409 5.4277 0.00000 410 5.5085 0.00000 411 5.5359 0.00000 412 5.5544 0.00000 413 5.5920 0.00000 414 5.7138 0.00000 415 5.7931 0.00000 416 5.8169 0.00000 417 5.8398 0.00000 418 5.9169 0.00000 419 5.9924 0.00000 420 6.0007 0.00000 421 6.0305 0.00000 422 6.0436 0.00000 423 6.0494 0.00000 424 6.0630 0.00000 425 6.0967 0.00000 426 6.1401 0.00000 427 6.1548 0.00000 428 6.2549 0.00000 429 6.3896 0.00000 430 6.4237 0.00000 431 6.4954 0.00000 432 6.6140 0.00000 433 6.6754 0.00000 434 6.7288 0.00000 435 6.7892 0.00000 436 6.8051 0.00000 437 6.8319 0.00000 438 6.8434 0.00000 439 6.8624 0.00000 440 6.8862 0.00000 441 6.9063 0.00000 442 6.9559 0.00000 443 7.0099 0.00000 444 7.0321 0.00000 445 7.1284 0.00000 446 7.2016 0.00000 447 7.2976 0.00000 448 7.3886 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -31.0200 1.00000 2 -23.9688 1.00000 3 -22.9933 1.00000 4 -20.7798 1.00000 5 -13.9745 1.00000 6 -12.3131 1.00000 7 -10.6442 1.00000 8 -10.1617 1.00000 9 -9.5226 1.00000 10 -8.8428 1.00000 11 -8.2329 1.00000 12 -8.2319 1.00000 13 -8.1784 1.00000 14 -8.0257 1.00000 15 -7.5760 1.00000 16 -7.5271 1.00000 17 -7.3424 1.00000 18 -7.3399 1.00000 19 -7.2107 1.00000 20 -7.0529 1.00000 21 -7.0198 1.00000 22 -7.0117 1.00000 23 -7.0058 1.00000 24 -7.0039 1.00000 25 -6.8270 1.00000 26 -6.8240 1.00000 27 -6.7676 1.00000 28 -6.6666 1.00000 29 -6.6654 1.00000 30 -6.6341 1.00000 31 -6.6021 1.00000 32 -6.5992 1.00000 33 -6.5178 1.00000 34 -6.5068 1.00000 35 -6.4740 1.00000 36 -6.4028 1.00000 37 -6.3839 1.00000 38 -6.3827 1.00000 39 -6.3349 1.00000 40 -6.2771 1.00000 41 -6.2645 1.00000 42 -6.2637 1.00000 43 -6.2448 1.00000 44 -6.2397 1.00000 45 -6.1652 1.00000 46 -6.1363 1.00000 47 -6.1266 1.00000 48 -6.1063 1.00000 49 -6.0720 1.00000 50 -6.0212 1.00000 51 -5.9968 1.00000 52 -5.9557 1.00000 53 -5.9501 1.00000 54 -5.9282 1.00000 55 -5.9225 1.00000 56 -5.9172 1.00000 57 -5.9069 1.00000 58 -5.8820 1.00000 59 -5.8748 1.00000 60 -5.8608 1.00000 61 -5.8579 1.00000 62 -5.8523 1.00000 63 -5.8501 1.00000 64 -5.8483 1.00000 65 -5.7977 1.00000 66 -5.7704 1.00000 67 -5.7391 1.00000 68 -5.6946 1.00000 69 -5.6823 1.00000 70 -5.6310 1.00000 71 -5.5972 1.00000 72 -5.5813 1.00000 73 -5.5244 1.00000 74 -5.5197 1.00000 75 -5.5180 1.00000 76 -5.5033 1.00000 77 -5.4331 1.00000 78 -5.4271 1.00000 79 -5.3199 1.00000 80 -5.3135 1.00000 81 -5.2098 1.00000 82 -5.2058 1.00000 83 -5.1576 1.00000 84 -5.1558 1.00000 85 -5.1102 1.00000 86 -5.1022 1.00000 87 -5.0863 1.00000 88 -4.9934 1.00000 89 -4.9900 1.00000 90 -4.9785 1.00000 91 -4.9748 1.00000 92 -4.9253 1.00000 93 -4.9201 1.00000 94 -4.9087 1.00000 95 -4.9027 1.00000 96 -4.8672 1.00000 97 -4.8106 1.00000 98 -4.8066 1.00000 99 -4.7506 1.00000 100 -4.7442 1.00000 101 -4.6970 1.00000 102 -4.6850 1.00000 103 -4.6628 1.00000 104 -4.6596 1.00000 105 -4.6565 1.00000 106 -4.6321 1.00000 107 -4.6270 1.00000 108 -4.5392 1.00000 109 -4.5280 1.00000 110 -4.5145 1.00000 111 -4.5019 1.00000 112 -4.4863 1.00000 113 -4.4727 1.00000 114 -4.4188 1.00000 115 -4.4142 1.00000 116 -4.3889 1.00000 117 -4.3174 1.00000 118 -4.2794 1.00000 119 -4.2685 1.00000 120 -4.2477 1.00000 121 -4.2338 1.00000 122 -4.2185 1.00000 123 -4.1626 1.00000 124 -4.1377 1.00000 125 -4.0795 1.00000 126 -4.0699 1.00000 127 -4.0653 1.00000 128 -4.0481 1.00000 129 -4.0422 1.00000 130 -4.0041 1.00000 131 -3.9749 1.00000 132 -3.9627 1.00000 133 -3.9614 1.00000 134 -3.9534 1.00000 135 -3.9424 1.00000 136 -3.9346 1.00000 137 -3.9019 1.00000 138 -3.8985 1.00000 139 -3.8906 1.00000 140 -3.8743 1.00000 141 -3.8457 1.00000 142 -3.8350 1.00000 143 -3.8272 1.00000 144 -3.8027 1.00000 145 -3.7699 1.00000 146 -3.7494 1.00000 147 -3.6843 1.00000 148 -3.6671 1.00000 149 -3.6600 1.00000 150 -3.6544 1.00000 151 -3.6513 1.00000 152 -3.6452 1.00000 153 -3.6395 1.00000 154 -3.6155 1.00000 155 -3.5747 1.00000 156 -3.5699 1.00000 157 -3.5511 1.00000 158 -3.5310 1.00000 159 -3.5257 1.00000 160 -3.5070 1.00000 161 -3.4979 1.00000 162 -3.4654 1.00000 163 -3.4573 1.00000 164 -3.4508 1.00000 165 -3.4419 1.00000 166 -3.4366 1.00000 167 -3.4288 1.00000 168 -3.4076 1.00000 169 -3.4027 1.00000 170 -3.3950 1.00000 171 -3.3410 1.00000 172 -3.3213 1.00000 173 -3.3123 1.00000 174 -3.3086 1.00000 175 -3.3058 1.00000 176 -3.2986 1.00000 177 -3.2719 1.00000 178 -3.2680 1.00000 179 -3.2585 1.00000 180 -3.2572 1.00000 181 -3.2458 1.00000 182 -3.1965 1.00000 183 -3.1781 1.00000 184 -3.1557 1.00000 185 -3.1448 1.00000 186 -3.1415 1.00000 187 -3.1286 1.00000 188 -3.1190 1.00000 189 -3.1141 1.00000 190 -3.1086 1.00000 191 -3.1000 1.00000 192 -3.0926 1.00000 193 -3.0832 1.00000 194 -3.0696 1.00000 195 -3.0640 1.00000 196 -3.0582 1.00000 197 -3.0442 1.00000 198 -3.0060 1.00000 199 -2.9851 1.00000 200 -2.8998 1.00000 201 -2.8851 1.00000 202 -2.8782 1.00000 203 -2.8086 1.00000 204 -2.8010 1.00000 205 -2.7984 1.00000 206 -2.7892 1.00000 207 -2.7850 1.00000 208 -2.7530 1.00000 209 -2.6850 1.00000 210 -2.6789 1.00000 211 -2.6750 1.00000 212 -2.6697 1.00000 213 -2.6275 1.00000 214 -2.5186 1.00000 215 -2.5065 1.00000 216 -2.5041 1.00000 217 -2.5013 1.00000 218 -2.4907 1.00000 219 -2.4510 1.00000 220 -2.3638 1.00000 221 -2.3354 1.00000 222 -2.3336 1.00000 223 -2.3300 1.00000 224 -2.3280 1.00000 225 -2.3255 1.00000 226 -2.3226 1.00000 227 -2.3187 1.00000 228 -2.3181 1.00000 229 -2.3130 1.00000 230 -2.2807 1.00000 231 -2.2740 1.00000 232 -2.2530 1.00000 233 -2.2330 1.00000 234 -2.2277 1.00000 235 -2.2106 1.00000 236 -2.1335 1.00000 237 -2.1281 1.00000 238 -2.1225 1.00000 239 -2.1173 1.00000 240 -2.0864 1.00000 241 -2.0574 1.00000 242 -2.0434 1.00000 243 -1.9660 1.00000 244 -1.9409 1.00000 245 -1.9308 1.00000 246 -1.9108 1.00000 247 -1.8797 1.00000 248 -1.8722 1.00000 249 -1.8445 1.00000 250 -1.8412 1.00000 251 -1.7604 1.00000 252 -1.7410 1.00000 253 -1.7358 1.00000 254 -1.7169 1.00000 255 -1.6631 1.00000 256 -1.6598 1.00000 257 -1.6157 1.00000 258 -1.5426 1.00000 259 -1.5382 1.00000 260 -1.5297 1.00000 261 -1.5176 1.00000 262 -1.5125 1.00000 263 -1.4981 1.00000 264 -1.4778 1.00000 265 -1.4659 1.00000 266 -1.3941 1.00000 267 -1.3614 1.00000 268 -1.3478 1.00000 269 -1.3456 1.00000 270 -1.3371 1.00000 271 -1.3273 1.00000 272 -1.3030 1.00000 273 -1.2821 1.00000 274 -1.2742 1.00000 275 -1.2566 1.00000 276 -1.2509 1.00000 277 -1.2466 1.00000 278 -1.2398 1.00000 279 -1.2321 1.00000 280 -1.2165 1.00000 281 -1.2142 1.00000 282 -1.1801 1.00000 283 -1.1643 1.00000 284 -1.1433 1.00000 285 -1.1200 1.00000 286 -1.0908 1.00000 287 -1.0788 1.00000 288 -1.0623 1.00000 289 -1.0543 1.00000 290 -1.0262 1.00000 291 -0.9980 1.00000 292 -0.9934 1.00000 293 -0.9800 1.00000 294 -0.9660 1.00000 295 -0.9481 1.00000 296 -0.9139 1.00000 297 -0.8227 1.00000 298 -0.8099 1.00000 299 -0.7767 1.00000 300 -0.7668 1.00000 301 -0.7592 1.00000 302 -0.7267 1.00000 303 -0.7096 1.00000 304 -0.6923 1.00000 305 -0.6508 1.00000 306 -0.6467 1.00000 307 -0.6430 1.00000 308 -0.6269 1.00000 309 -0.5823 1.00000 310 -0.5769 1.00000 311 -0.5671 1.00000 312 -0.5350 1.00000 313 -0.5241 1.00000 314 -0.5092 1.00000 315 -0.4986 1.00000 316 -0.4797 1.00000 317 -0.4634 1.00000 318 -0.4573 1.00000 319 -0.4455 1.00000 320 -0.4306 1.00000 321 -0.3958 1.00000 322 -0.3632 1.00000 323 -0.3591 1.00000 324 -0.3501 1.00000 325 -0.3287 1.00000 326 -0.3249 1.00000 327 -0.3228 1.00000 328 -0.3173 1.00001 329 -0.3000 1.00005 330 -0.2783 1.00049 331 -0.2752 1.00066 332 -0.2719 1.00090 333 -0.2697 1.00111 334 -0.2581 1.00295 335 -0.2426 1.00885 336 -0.2287 1.01896 337 -0.1556 0.68709 338 -0.1382 0.39997 339 -0.1349 0.34540 340 -0.1270 0.22802 341 -0.0783 -0.03427 342 -0.0723 -0.03031 343 -0.0694 -0.02784 344 -0.0669 -0.02562 345 -0.0630 -0.02199 346 -0.0568 -0.01654 347 -0.0372 -0.00498 348 -0.0346 -0.00409 349 0.1068 -0.00000 350 0.1113 -0.00000 351 0.1180 -0.00000 352 0.1614 -0.00000 353 0.1637 -0.00000 354 0.1859 -0.00000 355 0.1911 -0.00000 356 0.1988 -0.00000 357 0.4019 -0.00000 358 0.5070 -0.00000 359 0.5244 -0.00000 360 0.5251 -0.00000 361 0.6059 -0.00000 362 0.6605 -0.00000 363 0.6983 -0.00000 364 0.7170 -0.00000 365 0.7612 -0.00000 366 1.1378 -0.00000 367 1.4097 0.00000 368 1.4642 0.00000 369 1.4784 0.00000 370 1.6140 0.00000 371 1.6866 0.00000 372 1.7669 0.00000 373 1.8232 0.00000 374 1.8323 0.00000 375 1.8429 0.00000 376 2.0016 0.00000 377 2.0993 0.00000 378 2.1593 0.00000 379 2.1881 0.00000 380 2.3402 0.00000 381 2.3604 0.00000 382 2.8272 0.00000 383 2.8463 0.00000 384 2.8660 0.00000 385 2.9071 0.00000 386 3.0845 0.00000 387 3.1425 0.00000 388 3.2599 0.00000 389 3.3768 0.00000 390 3.3808 0.00000 391 3.4213 0.00000 392 3.4591 0.00000 393 3.8575 0.00000 394 3.8873 0.00000 395 4.0410 0.00000 396 4.0880 0.00000 397 4.1363 0.00000 398 4.1673 0.00000 399 4.2037 0.00000 400 4.3082 0.00000 401 4.3277 0.00000 402 4.8421 0.00000 403 5.1058 0.00000 404 5.1133 0.00000 405 5.1563 0.00000 406 5.2902 0.00000 407 5.3215 0.00000 408 5.3728 0.00000 409 5.4453 0.00000 410 5.4900 0.00000 411 5.5300 0.00000 412 5.5625 0.00000 413 5.6054 0.00000 414 5.7325 0.00000 415 5.7981 0.00000 416 5.8195 0.00000 417 5.8770 0.00000 418 5.8860 0.00000 419 5.9779 0.00000 420 6.0065 0.00000 421 6.0345 0.00000 422 6.0404 0.00000 423 6.0494 0.00000 424 6.0576 0.00000 425 6.0716 0.00000 426 6.1207 0.00000 427 6.1632 0.00000 428 6.3111 0.00000 429 6.3752 0.00000 430 6.4274 0.00000 431 6.4812 0.00000 432 6.6034 0.00000 433 6.6547 0.00000 434 6.7659 0.00000 435 6.7842 0.00000 436 6.8005 0.00000 437 6.8335 0.00000 438 6.8445 0.00000 439 6.8773 0.00000 440 6.8842 0.00000 441 6.9037 0.00000 442 6.9641 0.00000 443 7.0215 0.00000 444 7.0403 0.00000 445 7.1052 0.00000 446 7.1881 0.00000 447 7.2693 0.00000 448 7.3985 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -31.0200 1.00000 2 -23.9688 1.00000 3 -22.9932 1.00000 4 -20.7799 1.00000 5 -13.9745 1.00000 6 -12.3131 1.00000 7 -10.6442 1.00000 8 -10.1618 1.00000 9 -9.5226 1.00000 10 -8.8433 1.00000 11 -8.2325 1.00000 12 -8.2305 1.00000 13 -8.1789 1.00000 14 -8.0260 1.00000 15 -7.5811 1.00000 16 -7.5202 1.00000 17 -7.3408 1.00000 18 -7.3392 1.00000 19 -7.2146 1.00000 20 -7.0526 1.00000 21 -7.0219 1.00000 22 -7.0134 1.00000 23 -7.0082 1.00000 24 -7.0061 1.00000 25 -6.8241 1.00000 26 -6.8237 1.00000 27 -6.7673 1.00000 28 -6.6671 1.00000 29 -6.6654 1.00000 30 -6.6313 1.00000 31 -6.5996 1.00000 32 -6.5975 1.00000 33 -6.5206 1.00000 34 -6.5094 1.00000 35 -6.4720 1.00000 36 -6.3972 1.00000 37 -6.3859 1.00000 38 -6.3836 1.00000 39 -6.3396 1.00000 40 -6.2763 1.00000 41 -6.2659 1.00000 42 -6.2647 1.00000 43 -6.2450 1.00000 44 -6.2416 1.00000 45 -6.1633 1.00000 46 -6.1377 1.00000 47 -6.1215 1.00000 48 -6.1031 1.00000 49 -6.0840 1.00000 50 -6.0189 1.00000 51 -5.9948 1.00000 52 -5.9528 1.00000 53 -5.9481 1.00000 54 -5.9260 1.00000 55 -5.9218 1.00000 56 -5.9181 1.00000 57 -5.9042 1.00000 58 -5.8822 1.00000 59 -5.8773 1.00000 60 -5.8598 1.00000 61 -5.8579 1.00000 62 -5.8518 1.00000 63 -5.8498 1.00000 64 -5.8459 1.00000 65 -5.8003 1.00000 66 -5.7738 1.00000 67 -5.7386 1.00000 68 -5.6940 1.00000 69 -5.6791 1.00000 70 -5.6328 1.00000 71 -5.5972 1.00000 72 -5.5752 1.00000 73 -5.5242 1.00000 74 -5.5189 1.00000 75 -5.5170 1.00000 76 -5.4996 1.00000 77 -5.4354 1.00000 78 -5.4307 1.00000 79 -5.3185 1.00000 80 -5.3146 1.00000 81 -5.2128 1.00000 82 -5.2003 1.00000 83 -5.1584 1.00000 84 -5.1547 1.00000 85 -5.1064 1.00000 86 -5.0995 1.00000 87 -5.0939 1.00000 88 -4.9935 1.00000 89 -4.9889 1.00000 90 -4.9779 1.00000 91 -4.9708 1.00000 92 -4.9275 1.00000 93 -4.9242 1.00000 94 -4.9078 1.00000 95 -4.9011 1.00000 96 -4.8738 1.00000 97 -4.8102 1.00000 98 -4.8050 1.00000 99 -4.7488 1.00000 100 -4.7436 1.00000 101 -4.6962 1.00000 102 -4.6912 1.00000 103 -4.6658 1.00000 104 -4.6601 1.00000 105 -4.6537 1.00000 106 -4.6365 1.00000 107 -4.6312 1.00000 108 -4.5372 1.00000 109 -4.5297 1.00000 110 -4.5161 1.00000 111 -4.5034 1.00000 112 -4.4814 1.00000 113 -4.4684 1.00000 114 -4.4158 1.00000 115 -4.4120 1.00000 116 -4.3866 1.00000 117 -4.3333 1.00000 118 -4.2800 1.00000 119 -4.2750 1.00000 120 -4.2490 1.00000 121 -4.2302 1.00000 122 -4.2025 1.00000 123 -4.1543 1.00000 124 -4.1343 1.00000 125 -4.0811 1.00000 126 -4.0718 1.00000 127 -4.0601 1.00000 128 -4.0447 1.00000 129 -4.0398 1.00000 130 -4.0196 1.00000 131 -3.9629 1.00000 132 -3.9605 1.00000 133 -3.9565 1.00000 134 -3.9490 1.00000 135 -3.9454 1.00000 136 -3.9301 1.00000 137 -3.9006 1.00000 138 -3.8977 1.00000 139 -3.8915 1.00000 140 -3.8740 1.00000 141 -3.8501 1.00000 142 -3.8390 1.00000 143 -3.8319 1.00000 144 -3.7949 1.00000 145 -3.7788 1.00000 146 -3.7457 1.00000 147 -3.6871 1.00000 148 -3.6722 1.00000 149 -3.6586 1.00000 150 -3.6519 1.00000 151 -3.6484 1.00000 152 -3.6454 1.00000 153 -3.6385 1.00000 154 -3.6164 1.00000 155 -3.5712 1.00000 156 -3.5684 1.00000 157 -3.5519 1.00000 158 -3.5355 1.00000 159 -3.5333 1.00000 160 -3.5031 1.00000 161 -3.4978 1.00000 162 -3.4715 1.00000 163 -3.4597 1.00000 164 -3.4547 1.00000 165 -3.4450 1.00000 166 -3.4393 1.00000 167 -3.4337 1.00000 168 -3.4158 1.00000 169 -3.4057 1.00000 170 -3.4028 1.00000 171 -3.3415 1.00000 172 -3.3286 1.00000 173 -3.3177 1.00000 174 -3.3134 1.00000 175 -3.3059 1.00000 176 -3.3008 1.00000 177 -3.2809 1.00000 178 -3.2756 1.00000 179 -3.2612 1.00000 180 -3.2582 1.00000 181 -3.2501 1.00000 182 -3.1960 1.00000 183 -3.1787 1.00000 184 -3.1591 1.00000 185 -3.1430 1.00000 186 -3.1358 1.00000 187 -3.1278 1.00000 188 -3.1193 1.00000 189 -3.1099 1.00000 190 -3.1028 1.00000 191 -3.0961 1.00000 192 -3.0742 1.00000 193 -3.0706 1.00000 194 -3.0654 1.00000 195 -3.0613 1.00000 196 -3.0583 1.00000 197 -3.0440 1.00000 198 -3.0048 1.00000 199 -2.9831 1.00000 200 -2.8988 1.00000 201 -2.8892 1.00000 202 -2.8773 1.00000 203 -2.8109 1.00000 204 -2.8025 1.00000 205 -2.7993 1.00000 206 -2.7875 1.00000 207 -2.7855 1.00000 208 -2.7516 1.00000 209 -2.6893 1.00000 210 -2.6801 1.00000 211 -2.6763 1.00000 212 -2.6735 1.00000 213 -2.6269 1.00000 214 -2.5199 1.00000 215 -2.5066 1.00000 216 -2.5034 1.00000 217 -2.5023 1.00000 218 -2.4878 1.00000 219 -2.4478 1.00000 220 -2.3669 1.00000 221 -2.3381 1.00000 222 -2.3330 1.00000 223 -2.3291 1.00000 224 -2.3261 1.00000 225 -2.3225 1.00000 226 -2.3204 1.00000 227 -2.3194 1.00000 228 -2.3167 1.00000 229 -2.3118 1.00000 230 -2.2821 1.00000 231 -2.2725 1.00000 232 -2.2473 1.00000 233 -2.2321 1.00000 234 -2.2275 1.00000 235 -2.2087 1.00000 236 -2.1319 1.00000 237 -2.1281 1.00000 238 -2.1226 1.00000 239 -2.1190 1.00000 240 -2.0907 1.00000 241 -2.0517 1.00000 242 -2.0415 1.00000 243 -1.9650 1.00000 244 -1.9441 1.00000 245 -1.9297 1.00000 246 -1.9107 1.00000 247 -1.8692 1.00000 248 -1.8659 1.00000 249 -1.8549 1.00000 250 -1.8408 1.00000 251 -1.7606 1.00000 252 -1.7399 1.00000 253 -1.7371 1.00000 254 -1.7179 1.00000 255 -1.6616 1.00000 256 -1.6577 1.00000 257 -1.6077 1.00000 258 -1.5483 1.00000 259 -1.5444 1.00000 260 -1.5358 1.00000 261 -1.5214 1.00000 262 -1.5110 1.00000 263 -1.4971 1.00000 264 -1.4777 1.00000 265 -1.4657 1.00000 266 -1.3874 1.00000 267 -1.3561 1.00000 268 -1.3546 1.00000 269 -1.3453 1.00000 270 -1.3434 1.00000 271 -1.3292 1.00000 272 -1.3063 1.00000 273 -1.2759 1.00000 274 -1.2729 1.00000 275 -1.2566 1.00000 276 -1.2500 1.00000 277 -1.2477 1.00000 278 -1.2414 1.00000 279 -1.2331 1.00000 280 -1.2184 1.00000 281 -1.2124 1.00000 282 -1.1801 1.00000 283 -1.1636 1.00000 284 -1.1385 1.00000 285 -1.1202 1.00000 286 -1.0889 1.00000 287 -1.0789 1.00000 288 -1.0625 1.00000 289 -1.0543 1.00000 290 -1.0274 1.00000 291 -0.9970 1.00000 292 -0.9908 1.00000 293 -0.9783 1.00000 294 -0.9646 1.00000 295 -0.9501 1.00000 296 -0.9142 1.00000 297 -0.8181 1.00000 298 -0.8131 1.00000 299 -0.7768 1.00000 300 -0.7693 1.00000 301 -0.7612 1.00000 302 -0.7222 1.00000 303 -0.7103 1.00000 304 -0.6961 1.00000 305 -0.6506 1.00000 306 -0.6487 1.00000 307 -0.6455 1.00000 308 -0.6268 1.00000 309 -0.5806 1.00000 310 -0.5769 1.00000 311 -0.5673 1.00000 312 -0.5404 1.00000 313 -0.5253 1.00000 314 -0.5101 1.00000 315 -0.5056 1.00000 316 -0.4775 1.00000 317 -0.4635 1.00000 318 -0.4559 1.00000 319 -0.4407 1.00000 320 -0.4327 1.00000 321 -0.3967 1.00000 322 -0.3650 1.00000 323 -0.3579 1.00000 324 -0.3481 1.00000 325 -0.3306 1.00000 326 -0.3271 1.00000 327 -0.3202 1.00000 328 -0.3189 1.00000 329 -0.3051 1.00003 330 -0.2785 1.00049 331 -0.2726 1.00085 332 -0.2713 1.00095 333 -0.2675 1.00134 334 -0.2590 1.00273 335 -0.2395 1.01066 336 -0.2278 1.01980 337 -0.1478 0.56151 338 -0.1353 0.35256 339 -0.1323 0.30441 340 -0.1209 0.14904 341 -0.0740 -0.03161 342 -0.0693 -0.02775 343 -0.0666 -0.02526 344 -0.0627 -0.02172 345 -0.0588 -0.01820 346 -0.0547 -0.01486 347 -0.0357 -0.00446 348 -0.0347 -0.00413 349 0.1052 -0.00000 350 0.1171 -0.00000 351 0.1323 -0.00000 352 0.1534 -0.00000 353 0.1559 -0.00000 354 0.1815 -0.00000 355 0.1838 -0.00000 356 0.1982 -0.00000 357 0.3956 -0.00000 358 0.5128 -0.00000 359 0.5238 -0.00000 360 0.5254 -0.00000 361 0.5954 -0.00000 362 0.6628 -0.00000 363 0.6976 -0.00000 364 0.7134 -0.00000 365 0.7581 -0.00000 366 1.1414 -0.00000 367 1.4074 0.00000 368 1.4643 0.00000 369 1.4764 0.00000 370 1.6127 0.00000 371 1.7017 0.00000 372 1.7722 0.00000 373 1.8260 0.00000 374 1.8319 0.00000 375 1.8454 0.00000 376 2.0069 0.00000 377 2.1013 0.00000 378 2.1555 0.00000 379 2.1742 0.00000 380 2.3359 0.00000 381 2.3503 0.00000 382 2.8275 0.00000 383 2.8439 0.00000 384 2.8691 0.00000 385 2.8982 0.00000 386 3.0804 0.00000 387 3.1542 0.00000 388 3.2562 0.00000 389 3.3783 0.00000 390 3.3826 0.00000 391 3.4229 0.00000 392 3.4476 0.00000 393 3.8600 0.00000 394 3.8824 0.00000 395 4.0320 0.00000 396 4.0771 0.00000 397 4.1493 0.00000 398 4.1631 0.00000 399 4.1843 0.00000 400 4.3192 0.00000 401 4.3320 0.00000 402 4.8164 0.00000 403 5.1064 0.00000 404 5.1141 0.00000 405 5.1621 0.00000 406 5.2869 0.00000 407 5.3154 0.00000 408 5.3929 0.00000 409 5.4600 0.00000 410 5.4782 0.00000 411 5.5373 0.00000 412 5.5562 0.00000 413 5.6223 0.00000 414 5.7670 0.00000 415 5.8115 0.00000 416 5.8266 0.00000 417 5.8768 0.00000 418 5.8983 0.00000 419 5.9526 0.00000 420 5.9931 0.00000 421 6.0275 0.00000 422 6.0437 0.00000 423 6.0476 0.00000 424 6.0550 0.00000 425 6.0596 0.00000 426 6.1239 0.00000 427 6.1489 0.00000 428 6.2619 0.00000 429 6.3999 0.00000 430 6.4118 0.00000 431 6.4825 0.00000 432 6.6216 0.00000 433 6.6996 0.00000 434 6.7639 0.00000 435 6.7721 0.00000 436 6.8007 0.00000 437 6.8315 0.00000 438 6.8463 0.00000 439 6.8634 0.00000 440 6.8832 0.00000 441 6.9288 0.00000 442 6.9586 0.00000 443 7.0049 0.00000 444 7.0306 0.00000 445 7.1139 0.00000 446 7.1897 0.00000 447 7.2711 0.00000 448 7.3920 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -31.0200 1.00000 2 -23.9688 1.00000 3 -22.9934 1.00000 4 -20.7799 1.00000 5 -13.9745 1.00000 6 -12.3131 1.00000 7 -10.6443 1.00000 8 -10.1619 1.00000 9 -9.0638 1.00000 10 -9.0605 1.00000 11 -9.0490 1.00000 12 -8.0297 1.00000 13 -7.7431 1.00000 14 -7.7307 1.00000 15 -7.7260 1.00000 16 -7.5541 1.00000 17 -7.3597 1.00000 18 -7.3585 1.00000 19 -7.3564 1.00000 20 -6.8923 1.00000 21 -6.8880 1.00000 22 -6.8849 1.00000 23 -6.8841 1.00000 24 -6.8769 1.00000 25 -6.8736 1.00000 26 -6.6273 1.00000 27 -6.6120 1.00000 28 -6.6108 1.00000 29 -6.6019 1.00000 30 -6.5924 1.00000 31 -6.5733 1.00000 32 -6.5295 1.00000 33 -6.5252 1.00000 34 -6.5235 1.00000 35 -6.5190 1.00000 36 -6.5155 1.00000 37 -6.5127 1.00000 38 -6.4176 1.00000 39 -6.3982 1.00000 40 -6.3873 1.00000 41 -6.3791 1.00000 42 -6.3728 1.00000 43 -6.3684 1.00000 44 -6.3284 1.00000 45 -6.3254 1.00000 46 -6.3165 1.00000 47 -6.3051 1.00000 48 -6.1010 1.00000 49 -6.0808 1.00000 50 -6.0781 1.00000 51 -6.0719 1.00000 52 -6.0674 1.00000 53 -6.0641 1.00000 54 -6.0329 1.00000 55 -5.9482 1.00000 56 -5.9463 1.00000 57 -5.9427 1.00000 58 -5.8933 1.00000 59 -5.8911 1.00000 60 -5.8895 1.00000 61 -5.8884 1.00000 62 -5.8845 1.00000 63 -5.8201 1.00000 64 -5.6089 1.00000 65 -5.5929 1.00000 66 -5.5850 1.00000 67 -5.5829 1.00000 68 -5.5806 1.00000 69 -5.5756 1.00000 70 -5.5720 1.00000 71 -5.5583 1.00000 72 -5.5479 1.00000 73 -5.5319 1.00000 74 -5.5288 1.00000 75 -5.5043 1.00000 76 -5.4552 1.00000 77 -5.4530 1.00000 78 -5.4441 1.00000 79 -5.4203 1.00000 80 -5.4181 1.00000 81 -5.4124 1.00000 82 -5.3237 1.00000 83 -5.3142 1.00000 84 -5.2996 1.00000 85 -5.1077 1.00000 86 -5.1022 1.00000 87 -5.0971 1.00000 88 -4.9845 1.00000 89 -4.9818 1.00000 90 -4.9748 1.00000 91 -4.9723 1.00000 92 -4.9702 1.00000 93 -4.9683 1.00000 94 -4.9646 1.00000 95 -4.9563 1.00000 96 -4.9472 1.00000 97 -4.9400 1.00000 98 -4.8934 1.00000 99 -4.8116 1.00000 100 -4.8100 1.00000 101 -4.8080 1.00000 102 -4.7237 1.00000 103 -4.6369 1.00000 104 -4.6230 1.00000 105 -4.6209 1.00000 106 -4.6064 1.00000 107 -4.6000 1.00000 108 -4.5906 1.00000 109 -4.5877 1.00000 110 -4.4574 1.00000 111 -4.4550 1.00000 112 -4.4522 1.00000 113 -4.4077 1.00000 114 -4.3415 1.00000 115 -4.3333 1.00000 116 -4.3051 1.00000 117 -4.2357 1.00000 118 -4.2344 1.00000 119 -4.2323 1.00000 120 -4.2308 1.00000 121 -4.2258 1.00000 122 -4.2226 1.00000 123 -4.2213 1.00000 124 -4.2145 1.00000 125 -4.2132 1.00000 126 -4.2110 1.00000 127 -4.2077 1.00000 128 -4.1285 1.00000 129 -3.9775 1.00000 130 -3.9223 1.00000 131 -3.9213 1.00000 132 -3.9181 1.00000 133 -3.9106 1.00000 134 -3.8979 1.00000 135 -3.8960 1.00000 136 -3.8895 1.00000 137 -3.8846 1.00000 138 -3.8628 1.00000 139 -3.8318 1.00000 140 -3.8164 1.00000 141 -3.7589 1.00000 142 -3.7567 1.00000 143 -3.7453 1.00000 144 -3.7416 1.00000 145 -3.7405 1.00000 146 -3.7321 1.00000 147 -3.7129 1.00000 148 -3.6587 1.00000 149 -3.6542 1.00000 150 -3.6537 1.00000 151 -3.6517 1.00000 152 -3.6506 1.00000 153 -3.6476 1.00000 154 -3.6359 1.00000 155 -3.6273 1.00000 156 -3.6173 1.00000 157 -3.5796 1.00000 158 -3.5759 1.00000 159 -3.5706 1.00000 160 -3.5617 1.00000 161 -3.5573 1.00000 162 -3.5380 1.00000 163 -3.5086 1.00000 164 -3.5009 1.00000 165 -3.4681 1.00000 166 -3.4325 1.00000 167 -3.4272 1.00000 168 -3.4123 1.00000 169 -3.3674 1.00000 170 -3.3642 1.00000 171 -3.3616 1.00000 172 -3.3587 1.00000 173 -3.3566 1.00000 174 -3.3530 1.00000 175 -3.3515 1.00000 176 -3.3481 1.00000 177 -3.3389 1.00000 178 -3.3281 1.00000 179 -3.3200 1.00000 180 -3.3099 1.00000 181 -3.2700 1.00000 182 -3.2682 1.00000 183 -3.2643 1.00000 184 -3.2147 1.00000 185 -3.2100 1.00000 186 -3.1996 1.00000 187 -3.1901 1.00000 188 -3.1837 1.00000 189 -3.1783 1.00000 190 -3.1365 1.00000 191 -3.0956 1.00000 192 -3.0659 1.00000 193 -3.0390 1.00000 194 -3.0287 1.00000 195 -3.0255 1.00000 196 -3.0133 1.00000 197 -2.9333 1.00000 198 -2.9286 1.00000 199 -2.9219 1.00000 200 -2.9208 1.00000 201 -2.9123 1.00000 202 -2.8919 1.00000 203 -2.8592 1.00000 204 -2.8520 1.00000 205 -2.8059 1.00000 206 -2.7757 1.00000 207 -2.7591 1.00000 208 -2.7561 1.00000 209 -2.6593 1.00000 210 -2.6219 1.00000 211 -2.6127 1.00000 212 -2.3819 1.00000 213 -2.3735 1.00000 214 -2.3645 1.00000 215 -2.3260 1.00000 216 -2.3008 1.00000 217 -2.2960 1.00000 218 -2.2944 1.00000 219 -2.2900 1.00000 220 -2.2866 1.00000 221 -2.2639 1.00000 222 -2.2551 1.00000 223 -2.2413 1.00000 224 -2.2236 1.00000 225 -2.1903 1.00000 226 -2.1878 1.00000 227 -2.1730 1.00000 228 -2.1576 1.00000 229 -2.1459 1.00000 230 -2.1373 1.00000 231 -2.1340 1.00000 232 -2.1299 1.00000 233 -2.1168 1.00000 234 -2.1020 1.00000 235 -2.0928 1.00000 236 -2.0918 1.00000 237 -2.0394 1.00000 238 -2.0137 1.00000 239 -2.0071 1.00000 240 -1.9999 1.00000 241 -1.9969 1.00000 242 -1.9950 1.00000 243 -1.9894 1.00000 244 -1.9741 1.00000 245 -1.9162 1.00000 246 -1.8732 1.00000 247 -1.8666 1.00000 248 -1.8576 1.00000 249 -1.8567 1.00000 250 -1.8517 1.00000 251 -1.8282 1.00000 252 -1.8226 1.00000 253 -1.8133 1.00000 254 -1.8036 1.00000 255 -1.7817 1.00000 256 -1.7596 1.00000 257 -1.7560 1.00000 258 -1.7532 1.00000 259 -1.6940 1.00000 260 -1.5625 1.00000 261 -1.5164 1.00000 262 -1.4718 1.00000 263 -1.4072 1.00000 264 -1.3989 1.00000 265 -1.3898 1.00000 266 -1.3577 1.00000 267 -1.3477 1.00000 268 -1.3458 1.00000 269 -1.3432 1.00000 270 -1.3389 1.00000 271 -1.3188 1.00000 272 -1.2654 1.00000 273 -1.2472 1.00000 274 -1.2213 1.00000 275 -1.1897 1.00000 276 -1.1336 1.00000 277 -1.1296 1.00000 278 -1.1271 1.00000 279 -1.1252 1.00000 280 -1.1210 1.00000 281 -1.1198 1.00000 282 -1.1150 1.00000 283 -1.0810 1.00000 284 -1.0329 1.00000 285 -1.0089 1.00000 286 -1.0022 1.00000 287 -0.9817 1.00000 288 -0.9796 1.00000 289 -0.9766 1.00000 290 -0.9706 1.00000 291 -0.9551 1.00000 292 -0.9517 1.00000 293 -0.9488 1.00000 294 -0.9426 1.00000 295 -0.9302 1.00000 296 -0.9258 1.00000 297 -0.9201 1.00000 298 -0.9133 1.00000 299 -0.8954 1.00000 300 -0.8700 1.00000 301 -0.8119 1.00000 302 -0.7654 1.00000 303 -0.6768 1.00000 304 -0.6748 1.00000 305 -0.6704 1.00000 306 -0.6626 1.00000 307 -0.6514 1.00000 308 -0.6444 1.00000 309 -0.6142 1.00000 310 -0.5597 1.00000 311 -0.5576 1.00000 312 -0.5531 1.00000 313 -0.4886 1.00000 314 -0.4755 1.00000 315 -0.4732 1.00000 316 -0.4706 1.00000 317 -0.4592 1.00000 318 -0.4512 1.00000 319 -0.4459 1.00000 320 -0.4407 1.00000 321 -0.4343 1.00000 322 -0.4280 1.00000 323 -0.3820 1.00000 324 -0.3738 1.00000 325 -0.3719 1.00000 326 -0.3678 1.00000 327 -0.3660 1.00000 328 -0.3637 1.00000 329 -0.3390 1.00000 330 -0.3363 1.00000 331 -0.3320 1.00000 332 -0.3265 1.00000 333 -0.3251 1.00000 334 -0.3226 1.00000 335 -0.3097 1.00001 336 -0.3059 1.00002 337 -0.3038 1.00003 338 -0.2991 1.00005 339 -0.2840 1.00028 340 -0.2754 1.00065 341 -0.2625 1.00205 342 -0.2495 1.00559 343 -0.1750 0.92708 344 -0.0347 -0.00412 345 -0.0303 -0.00294 346 -0.0255 -0.00199 347 -0.0227 -0.00157 348 -0.0219 -0.00147 349 -0.0143 -0.00074 350 0.0199 -0.00002 351 0.0230 -0.00001 352 0.0254 -0.00001 353 0.2965 -0.00000 354 0.3008 -0.00000 355 0.3046 -0.00000 356 0.3108 -0.00000 357 0.3115 -0.00000 358 0.3165 -0.00000 359 0.5236 -0.00000 360 0.5302 -0.00000 361 0.5352 -0.00000 362 0.5385 -0.00000 363 0.5423 -0.00000 364 0.5428 -0.00000 365 0.6210 -0.00000 366 0.6648 -0.00000 367 0.7101 -0.00000 368 0.9485 -0.00000 369 1.0819 -0.00000 370 1.1559 -0.00000 371 1.3849 0.00000 372 1.5801 0.00000 373 1.5950 0.00000 374 1.6006 0.00000 375 1.6094 0.00000 376 1.6721 0.00000 377 1.8559 0.00000 378 2.6264 0.00000 379 2.6783 0.00000 380 2.7205 0.00000 381 2.7705 0.00000 382 2.8375 0.00000 383 2.9195 0.00000 384 3.1481 0.00000 385 3.1517 0.00000 386 3.1578 0.00000 387 3.2685 0.00000 388 3.6219 0.00000 389 3.6260 0.00000 390 3.6349 0.00000 391 3.8431 0.00000 392 3.8724 0.00000 393 3.8851 0.00000 394 3.8972 0.00000 395 3.9163 0.00000 396 3.9749 0.00000 397 4.0991 0.00000 398 4.1033 0.00000 399 4.1290 0.00000 400 4.5016 0.00000 401 4.5059 0.00000 402 4.5234 0.00000 403 4.7467 0.00000 404 4.8017 0.00000 405 4.8059 0.00000 406 4.8900 0.00000 407 5.1884 0.00000 408 5.2426 0.00000 409 5.3693 0.00000 410 5.4035 0.00000 411 5.4949 0.00000 412 5.5355 0.00000 413 5.5890 0.00000 414 5.7682 0.00000 415 5.7809 0.00000 416 5.8359 0.00000 417 5.8708 0.00000 418 5.9295 0.00000 419 5.9536 0.00000 420 6.0495 0.00000 421 6.0726 0.00000 422 6.1006 0.00000 423 6.1241 0.00000 424 6.1355 0.00000 425 6.2892 0.00000 426 6.3617 0.00000 427 6.4096 0.00000 428 6.4908 0.00000 429 6.5186 0.00000 430 6.5250 0.00000 431 6.5464 0.00000 432 6.5665 0.00000 433 6.5927 0.00000 434 6.6238 0.00000 435 6.6909 0.00000 436 6.7086 0.00000 437 6.7246 0.00000 438 6.7928 0.00000 439 6.9852 0.00000 440 7.0517 0.00000 441 7.0642 0.00000 442 7.1265 0.00000 443 7.2109 0.00000 444 7.2650 0.00000 445 7.3474 0.00000 446 7.4693 0.00000 447 7.5166 0.00000 448 7.6085 0.00000 Fermi energy: -0.1441772914 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.0200 1.00000 2 -23.9687 1.00000 3 -22.9933 1.00000 4 -20.7799 1.00000 5 -13.9746 1.00000 6 -12.3130 1.00000 7 -10.6442 1.00000 8 -10.1618 1.00000 9 -9.7663 1.00000 10 -8.4172 1.00000 11 -8.0294 1.00000 12 -7.9335 1.00000 13 -7.9311 1.00000 14 -7.9295 1.00000 15 -7.9222 1.00000 16 -7.9200 1.00000 17 -7.9150 1.00000 18 -7.5655 1.00000 19 -7.2941 1.00000 20 -7.2378 1.00000 21 -6.9979 1.00000 22 -6.9948 1.00000 23 -6.9942 1.00000 24 -6.8753 1.00000 25 -6.8547 1.00000 26 -6.8516 1.00000 27 -6.8510 1.00000 28 -6.8485 1.00000 29 -6.8458 1.00000 30 -6.8443 1.00000 31 -6.8424 1.00000 32 -6.8416 1.00000 33 -6.4031 1.00000 34 -6.3901 1.00000 35 -6.3889 1.00000 36 -6.3401 1.00000 37 -6.2253 1.00000 38 -6.1020 1.00000 39 -6.1015 1.00000 40 -6.0964 1.00000 41 -6.0828 1.00000 42 -6.0824 1.00000 43 -6.0802 1.00000 44 -6.0801 1.00000 45 -6.0783 1.00000 46 -6.0767 1.00000 47 -6.0759 1.00000 48 -6.0749 1.00000 49 -6.0739 1.00000 50 -6.0727 1.00000 51 -6.0706 1.00000 52 -6.0178 1.00000 53 -5.9887 1.00000 54 -5.9829 1.00000 55 -5.9522 1.00000 56 -5.9398 1.00000 57 -5.9308 1.00000 58 -5.9291 1.00000 59 -5.9273 1.00000 60 -5.9223 1.00000 61 -5.8979 1.00000 62 -5.7276 1.00000 63 -5.7224 1.00000 64 -5.7215 1.00000 65 -5.7201 1.00000 66 -5.7154 1.00000 67 -5.6409 1.00000 68 -5.6015 1.00000 69 -5.6010 1.00000 70 -5.5999 1.00000 71 -5.5949 1.00000 72 -5.5945 1.00000 73 -5.5728 1.00000 74 -5.2583 1.00000 75 -5.2561 1.00000 76 -5.2538 1.00000 77 -5.2523 1.00000 78 -5.2507 1.00000 79 -5.2488 1.00000 80 -5.1798 1.00000 81 -5.1732 1.00000 82 -5.1640 1.00000 83 -5.1056 1.00000 84 -5.1040 1.00000 85 -5.1029 1.00000 86 -5.1027 1.00000 87 -5.1007 1.00000 88 -5.0859 1.00000 89 -5.0624 1.00000 90 -5.0608 1.00000 91 -5.0550 1.00000 92 -5.0531 1.00000 93 -5.0516 1.00000 94 -5.0466 1.00000 95 -4.6896 1.00000 96 -4.6658 1.00000 97 -4.6606 1.00000 98 -4.6550 1.00000 99 -4.6527 1.00000 100 -4.6487 1.00000 101 -4.6026 1.00000 102 -4.5930 1.00000 103 -4.5882 1.00000 104 -4.5871 1.00000 105 -4.5868 1.00000 106 -4.5862 1.00000 107 -4.5852 1.00000 108 -4.5849 1.00000 109 -4.5835 1.00000 110 -4.5785 1.00000 111 -4.5749 1.00000 112 -4.5731 1.00000 113 -4.4595 1.00000 114 -4.4414 1.00000 115 -4.4379 1.00000 116 -4.4366 1.00000 117 -4.4363 1.00000 118 -4.4328 1.00000 119 -4.3360 1.00000 120 -4.1699 1.00000 121 -4.1591 1.00000 122 -4.1557 1.00000 123 -4.1500 1.00000 124 -4.1478 1.00000 125 -4.1410 1.00000 126 -4.1409 1.00000 127 -4.1399 1.00000 128 -4.0609 1.00000 129 -4.0558 1.00000 130 -4.0474 1.00000 131 -4.0275 1.00000 132 -4.0106 1.00000 133 -3.9999 1.00000 134 -3.9886 1.00000 135 -3.9875 1.00000 136 -3.9855 1.00000 137 -3.9806 1.00000 138 -3.9667 1.00000 139 -3.9371 1.00000 140 -3.8379 1.00000 141 -3.8367 1.00000 142 -3.8333 1.00000 143 -3.8322 1.00000 144 -3.8270 1.00000 145 -3.8252 1.00000 146 -3.8251 1.00000 147 -3.8204 1.00000 148 -3.8001 1.00000 149 -3.7104 1.00000 150 -3.7087 1.00000 151 -3.6824 1.00000 152 -3.6144 1.00000 153 -3.6138 1.00000 154 -3.6131 1.00000 155 -3.6079 1.00000 156 -3.6000 1.00000 157 -3.5961 1.00000 158 -3.5284 1.00000 159 -3.5213 1.00000 160 -3.5196 1.00000 161 -3.3592 1.00000 162 -3.3581 1.00000 163 -3.3567 1.00000 164 -3.3553 1.00000 165 -3.3492 1.00000 166 -3.3461 1.00000 167 -3.2731 1.00000 168 -3.2719 1.00000 169 -3.2642 1.00000 170 -3.2585 1.00000 171 -3.2535 1.00000 172 -3.2526 1.00000 173 -3.2483 1.00000 174 -3.2324 1.00000 175 -3.1978 1.00000 176 -3.1808 1.00000 177 -3.1753 1.00000 178 -3.1719 1.00000 179 -3.1691 1.00000 180 -3.1664 1.00000 181 -3.1649 1.00000 182 -3.1628 1.00000 183 -3.1625 1.00000 184 -3.1573 1.00000 185 -3.1559 1.00000 186 -3.1544 1.00000 187 -3.1501 1.00000 188 -3.1478 1.00000 189 -3.1464 1.00000 190 -3.1446 1.00000 191 -3.1425 1.00000 192 -3.1409 1.00000 193 -3.1380 1.00000 194 -3.1001 1.00000 195 -3.0517 1.00000 196 -3.0224 1.00000 197 -3.0155 1.00000 198 -3.0135 1.00000 199 -3.0099 1.00000 200 -3.0025 1.00000 201 -2.9697 1.00000 202 -2.9605 1.00000 203 -2.9564 1.00000 204 -2.9544 1.00000 205 -2.9444 1.00000 206 -2.9436 1.00000 207 -2.8980 1.00000 208 -2.8695 1.00000 209 -2.8639 1.00000 210 -2.8606 1.00000 211 -2.8523 1.00000 212 -2.8401 1.00000 213 -2.8336 1.00000 214 -2.8301 1.00000 215 -2.8195 1.00000 216 -2.5890 1.00000 217 -2.4622 1.00000 218 -2.4613 1.00000 219 -2.4590 1.00000 220 -2.4574 1.00000 221 -2.4549 1.00000 222 -2.4544 1.00000 223 -2.3871 1.00000 224 -2.3864 1.00000 225 -2.3831 1.00000 226 -2.3798 1.00000 227 -2.3792 1.00000 228 -2.3740 1.00000 229 -2.3571 1.00000 230 -2.3540 1.00000 231 -2.3530 1.00000 232 -2.2702 1.00000 233 -2.2566 1.00000 234 -2.2433 1.00000 235 -2.1925 1.00000 236 -2.1899 1.00000 237 -2.1883 1.00000 238 -2.1871 1.00000 239 -2.1844 1.00000 240 -2.1833 1.00000 241 -2.1381 1.00000 242 -2.0915 1.00000 243 -2.0817 1.00000 244 -2.0794 1.00000 245 -2.0737 1.00000 246 -1.9733 1.00000 247 -1.8184 1.00000 248 -1.8065 1.00000 249 -1.8044 1.00000 250 -1.7963 1.00000 251 -1.7945 1.00000 252 -1.7939 1.00000 253 -1.7400 1.00000 254 -1.7200 1.00000 255 -1.7069 1.00000 256 -1.7049 1.00000 257 -1.6980 1.00000 258 -1.6975 1.00000 259 -1.6938 1.00000 260 -1.6890 1.00000 261 -1.6609 1.00000 262 -1.6591 1.00000 263 -1.6578 1.00000 264 -1.6539 1.00000 265 -1.6502 1.00000 266 -1.6304 1.00000 267 -1.5651 1.00000 268 -1.5107 1.00000 269 -1.4959 1.00000 270 -1.4931 1.00000 271 -1.4830 1.00000 272 -1.4782 1.00000 273 -1.4746 1.00000 274 -1.4357 1.00000 275 -1.4142 1.00000 276 -1.4107 1.00000 277 -1.4065 1.00000 278 -1.3766 1.00000 279 -1.3660 1.00000 280 -1.3625 1.00000 281 -1.3590 1.00000 282 -1.3582 1.00000 283 -1.3552 1.00000 284 -1.3515 1.00000 285 -1.3386 1.00000 286 -1.2383 1.00000 287 -1.2168 1.00000 288 -1.2131 1.00000 289 -1.2108 1.00000 290 -1.2054 1.00000 291 -1.2023 1.00000 292 -1.1959 1.00000 293 -1.0954 1.00000 294 -1.0903 1.00000 295 -1.0841 1.00000 296 -1.0123 1.00000 297 -0.9144 1.00000 298 -0.9023 1.00000 299 -0.8431 1.00000 300 -0.6840 1.00000 301 -0.6831 1.00000 302 -0.6802 1.00000 303 -0.6744 1.00000 304 -0.6727 1.00000 305 -0.6696 1.00000 306 -0.6214 1.00000 307 -0.6208 1.00000 308 -0.5221 1.00000 309 -0.5032 1.00000 310 -0.4858 1.00000 311 -0.4802 1.00000 312 -0.4769 1.00000 313 -0.4509 1.00000 314 -0.4473 1.00000 315 -0.3766 1.00000 316 -0.3695 1.00000 317 -0.3572 1.00000 318 -0.3076 1.00002 319 -0.2776 1.00053 320 -0.2744 1.00072 321 -0.2692 1.00115 322 -0.1700 0.87854 323 -0.1584 0.73034 324 -0.1094 0.04159 325 -0.1060 0.02008 326 -0.1039 0.00851 327 -0.1020 -0.00052 328 -0.0999 -0.00898 329 -0.0996 -0.01003 330 -0.0977 -0.01629 331 -0.0965 -0.01960 332 -0.0946 -0.02420 333 -0.0921 -0.02894 334 -0.0898 -0.03197 335 -0.0888 -0.03299 336 -0.0531 -0.01358 337 -0.0524 -0.01308 338 -0.0486 -0.01054 339 0.0791 -0.00000 340 0.1213 -0.00000 341 0.1246 -0.00000 342 0.1274 -0.00000 343 0.1275 -0.00000 344 0.1283 -0.00000 345 0.1323 -0.00000 346 0.1470 -0.00000 347 0.1523 -0.00000 348 0.1529 -0.00000 349 0.1573 -0.00000 350 0.1599 -0.00000 351 0.1621 -0.00000 352 0.1636 -0.00000 353 0.2271 -0.00000 354 0.4202 -0.00000 355 0.4208 -0.00000 356 0.4211 -0.00000 357 0.4614 -0.00000 358 0.4641 -0.00000 359 0.4655 -0.00000 360 0.5042 -0.00000 361 0.7643 -0.00000 362 0.7958 -0.00000 363 0.8417 -0.00000 364 1.3757 0.00000 365 1.9129 0.00000 366 1.9141 0.00000 367 1.9149 0.00000 368 1.9156 0.00000 369 1.9163 0.00000 370 1.9189 0.00000 371 2.1837 0.00000 372 2.2368 0.00000 373 2.2420 0.00000 374 2.2477 0.00000 375 2.2566 0.00000 376 2.2599 0.00000 377 2.2730 0.00000 378 2.3398 0.00000 379 2.4042 0.00000 380 2.4389 0.00000 381 2.4421 0.00000 382 2.4500 0.00000 383 2.4537 0.00000 384 2.5058 0.00000 385 2.5557 0.00000 386 2.5878 0.00000 387 2.5929 0.00000 388 2.6107 0.00000 389 2.9309 0.00000 390 2.9344 0.00000 391 2.9552 0.00000 392 3.2210 0.00000 393 3.5456 0.00000 394 3.5657 0.00000 395 3.5720 0.00000 396 3.5877 0.00000 397 3.6223 0.00000 398 3.6530 0.00000 399 4.4176 0.00000 400 4.4791 0.00000 401 4.5271 0.00000 402 4.5626 0.00000 403 4.6257 0.00000 404 4.6946 0.00000 405 4.9077 0.00000 406 5.2174 0.00000 407 5.3321 0.00000 408 5.3756 0.00000 409 5.4114 0.00000 410 5.4414 0.00000 411 5.4593 0.00000 412 5.4887 0.00000 413 5.5197 0.00000 414 5.7346 0.00000 415 5.8182 0.00000 416 5.8455 0.00000 417 5.8753 0.00000 418 5.9169 0.00000 419 5.9682 0.00000 420 5.9834 0.00000 421 6.0130 0.00000 422 6.0467 0.00000 423 6.1398 0.00000 424 6.3559 0.00000 425 6.3787 0.00000 426 6.4210 0.00000 427 6.4489 0.00000 428 6.4590 0.00000 429 6.5102 0.00000 430 6.7049 0.00000 431 6.7337 0.00000 432 6.7628 0.00000 433 6.8549 0.00000 434 6.8757 0.00000 435 6.9054 0.00000 436 6.9330 0.00000 437 7.1065 0.00000 438 7.2166 0.00000 439 7.2297 0.00000 440 7.2469 0.00000 441 7.2647 0.00000 442 7.3189 0.00000 443 7.3550 0.00000 444 7.3784 0.00000 445 7.4107 0.00000 446 7.4559 0.00000 447 7.5052 0.00000 448 7.5344 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -31.0199 1.00000 2 -23.9687 1.00000 3 -22.9932 1.00000 4 -20.7797 1.00000 5 -13.9744 1.00000 6 -12.3129 1.00000 7 -10.6442 1.00000 8 -10.1618 1.00000 9 -9.5226 1.00000 10 -8.8428 1.00000 11 -8.2326 1.00000 12 -8.2316 1.00000 13 -8.1788 1.00000 14 -8.0260 1.00000 15 -7.5719 1.00000 16 -7.5314 1.00000 17 -7.3421 1.00000 18 -7.3399 1.00000 19 -7.2113 1.00000 20 -7.0532 1.00000 21 -7.0206 1.00000 22 -7.0101 1.00000 23 -7.0067 1.00000 24 -7.0029 1.00000 25 -6.8270 1.00000 26 -6.8236 1.00000 27 -6.7675 1.00000 28 -6.6674 1.00000 29 -6.6656 1.00000 30 -6.6349 1.00000 31 -6.6016 1.00000 32 -6.5987 1.00000 33 -6.5176 1.00000 34 -6.5056 1.00000 35 -6.4764 1.00000 36 -6.4065 1.00000 37 -6.3840 1.00000 38 -6.3826 1.00000 39 -6.3289 1.00000 40 -6.2788 1.00000 41 -6.2668 1.00000 42 -6.2635 1.00000 43 -6.2455 1.00000 44 -6.2397 1.00000 45 -6.1726 1.00000 46 -6.1366 1.00000 47 -6.1312 1.00000 48 -6.1060 1.00000 49 -6.0555 1.00000 50 -6.0211 1.00000 51 -5.9915 1.00000 52 -5.9560 1.00000 53 -5.9525 1.00000 54 -5.9278 1.00000 55 -5.9224 1.00000 56 -5.9173 1.00000 57 -5.9127 1.00000 58 -5.8836 1.00000 59 -5.8672 1.00000 60 -5.8610 1.00000 61 -5.8571 1.00000 62 -5.8533 1.00000 63 -5.8491 1.00000 64 -5.8468 1.00000 65 -5.7901 1.00000 66 -5.7695 1.00000 67 -5.7501 1.00000 68 -5.6949 1.00000 69 -5.6851 1.00000 70 -5.6267 1.00000 71 -5.5988 1.00000 72 -5.5784 1.00000 73 -5.5250 1.00000 74 -5.5196 1.00000 75 -5.5177 1.00000 76 -5.5033 1.00000 77 -5.4319 1.00000 78 -5.4287 1.00000 79 -5.3190 1.00000 80 -5.3159 1.00000 81 -5.2102 1.00000 82 -5.2057 1.00000 83 -5.1571 1.00000 84 -5.1551 1.00000 85 -5.1087 1.00000 86 -5.1005 1.00000 87 -5.0894 1.00000 88 -4.9933 1.00000 89 -4.9890 1.00000 90 -4.9783 1.00000 91 -4.9733 1.00000 92 -4.9243 1.00000 93 -4.9210 1.00000 94 -4.9089 1.00000 95 -4.9025 1.00000 96 -4.8697 1.00000 97 -4.8092 1.00000 98 -4.8050 1.00000 99 -4.7483 1.00000 100 -4.7431 1.00000 101 -4.6956 1.00000 102 -4.6895 1.00000 103 -4.6661 1.00000 104 -4.6598 1.00000 105 -4.6551 1.00000 106 -4.6330 1.00000 107 -4.6291 1.00000 108 -4.5380 1.00000 109 -4.5313 1.00000 110 -4.5168 1.00000 111 -4.5030 1.00000 112 -4.4765 1.00000 113 -4.4681 1.00000 114 -4.4194 1.00000 115 -4.4124 1.00000 116 -4.3902 1.00000 117 -4.3442 1.00000 118 -4.2782 1.00000 119 -4.2723 1.00000 120 -4.2384 1.00000 121 -4.2307 1.00000 122 -4.2058 1.00000 123 -4.1622 1.00000 124 -4.1469 1.00000 125 -4.0780 1.00000 126 -4.0685 1.00000 127 -4.0648 1.00000 128 -4.0601 1.00000 129 -4.0410 1.00000 130 -4.0094 1.00000 131 -3.9763 1.00000 132 -3.9623 1.00000 133 -3.9583 1.00000 134 -3.9471 1.00000 135 -3.9398 1.00000 136 -3.9289 1.00000 137 -3.9054 1.00000 138 -3.8993 1.00000 139 -3.8916 1.00000 140 -3.8692 1.00000 141 -3.8554 1.00000 142 -3.8338 1.00000 143 -3.8301 1.00000 144 -3.8057 1.00000 145 -3.7737 1.00000 146 -3.7491 1.00000 147 -3.6951 1.00000 148 -3.6747 1.00000 149 -3.6605 1.00000 150 -3.6527 1.00000 151 -3.6479 1.00000 152 -3.6453 1.00000 153 -3.6383 1.00000 154 -3.6205 1.00000 155 -3.5801 1.00000 156 -3.5702 1.00000 157 -3.5515 1.00000 158 -3.5309 1.00000 159 -3.5263 1.00000 160 -3.5060 1.00000 161 -3.4958 1.00000 162 -3.4641 1.00000 163 -3.4571 1.00000 164 -3.4517 1.00000 165 -3.4426 1.00000 166 -3.4374 1.00000 167 -3.4321 1.00000 168 -3.4035 1.00000 169 -3.3997 1.00000 170 -3.3938 1.00000 171 -3.3352 1.00000 172 -3.3330 1.00000 173 -3.3130 1.00000 174 -3.3079 1.00000 175 -3.3053 1.00000 176 -3.2926 1.00000 177 -3.2749 1.00000 178 -3.2675 1.00000 179 -3.2574 1.00000 180 -3.2555 1.00000 181 -3.2442 1.00000 182 -3.1925 1.00000 183 -3.1747 1.00000 184 -3.1574 1.00000 185 -3.1439 1.00000 186 -3.1368 1.00000 187 -3.1285 1.00000 188 -3.1222 1.00000 189 -3.1132 1.00000 190 -3.1092 1.00000 191 -3.1017 1.00000 192 -3.0905 1.00000 193 -3.0835 1.00000 194 -3.0663 1.00000 195 -3.0630 1.00000 196 -3.0525 1.00000 197 -3.0492 1.00000 198 -2.9870 1.00000 199 -2.9830 1.00000 200 -2.9078 1.00000 201 -2.8852 1.00000 202 -2.8633 1.00000 203 -2.8072 1.00000 204 -2.8029 1.00000 205 -2.7966 1.00000 206 -2.7917 1.00000 207 -2.7805 1.00000 208 -2.7499 1.00000 209 -2.6821 1.00000 210 -2.6791 1.00000 211 -2.6732 1.00000 212 -2.6693 1.00000 213 -2.6514 1.00000 214 -2.5131 1.00000 215 -2.5110 1.00000 216 -2.5054 1.00000 217 -2.5006 1.00000 218 -2.4805 1.00000 219 -2.4510 1.00000 220 -2.3606 1.00000 221 -2.3357 1.00000 222 -2.3330 1.00000 223 -2.3312 1.00000 224 -2.3276 1.00000 225 -2.3246 1.00000 226 -2.3221 1.00000 227 -2.3188 1.00000 228 -2.3173 1.00000 229 -2.3070 1.00000 230 -2.2794 1.00000 231 -2.2783 1.00000 232 -2.2454 1.00000 233 -2.2398 1.00000 234 -2.2284 1.00000 235 -2.2170 1.00000 236 -2.1322 1.00000 237 -2.1288 1.00000 238 -2.1221 1.00000 239 -2.1112 1.00000 240 -2.0819 1.00000 241 -2.0581 1.00000 242 -2.0503 1.00000 243 -1.9950 1.00000 244 -1.9410 1.00000 245 -1.9242 1.00000 246 -1.9125 1.00000 247 -1.8797 1.00000 248 -1.8659 1.00000 249 -1.8516 1.00000 250 -1.8429 1.00000 251 -1.7424 1.00000 252 -1.7402 1.00000 253 -1.7337 1.00000 254 -1.7085 1.00000 255 -1.6634 1.00000 256 -1.6618 1.00000 257 -1.6286 1.00000 258 -1.5409 1.00000 259 -1.5394 1.00000 260 -1.5248 1.00000 261 -1.5184 1.00000 262 -1.5052 1.00000 263 -1.4962 1.00000 264 -1.4783 1.00000 265 -1.4662 1.00000 266 -1.3971 1.00000 267 -1.3737 1.00000 268 -1.3477 1.00000 269 -1.3451 1.00000 270 -1.3402 1.00000 271 -1.3370 1.00000 272 -1.2931 1.00000 273 -1.2816 1.00000 274 -1.2663 1.00000 275 -1.2561 1.00000 276 -1.2497 1.00000 277 -1.2489 1.00000 278 -1.2436 1.00000 279 -1.2312 1.00000 280 -1.2200 1.00000 281 -1.2158 1.00000 282 -1.1735 1.00000 283 -1.1609 1.00000 284 -1.1339 1.00000 285 -1.1215 1.00000 286 -1.0895 1.00000 287 -1.0832 1.00000 288 -1.0611 1.00000 289 -1.0579 1.00000 290 -1.0164 1.00000 291 -0.9953 1.00000 292 -0.9933 1.00000 293 -0.9902 1.00000 294 -0.9637 1.00000 295 -0.9610 1.00000 296 -0.8917 1.00000 297 -0.8220 1.00000 298 -0.8117 1.00000 299 -0.7728 1.00000 300 -0.7719 1.00000 301 -0.7576 1.00000 302 -0.7480 1.00000 303 -0.7057 1.00000 304 -0.6987 1.00000 305 -0.6508 1.00000 306 -0.6463 1.00000 307 -0.6280 1.00000 308 -0.6234 1.00000 309 -0.5911 1.00000 310 -0.5779 1.00000 311 -0.5757 1.00000 312 -0.5286 1.00000 313 -0.5244 1.00000 314 -0.5103 1.00000 315 -0.5074 1.00000 316 -0.4756 1.00000 317 -0.4617 1.00000 318 -0.4560 1.00000 319 -0.4395 1.00000 320 -0.4260 1.00000 321 -0.3958 1.00000 322 -0.3698 1.00000 323 -0.3595 1.00000 324 -0.3484 1.00000 325 -0.3324 1.00000 326 -0.3267 1.00000 327 -0.3232 1.00000 328 -0.3225 1.00000 329 -0.2974 1.00007 330 -0.2775 1.00053 331 -0.2744 1.00071 332 -0.2727 1.00084 333 -0.2689 1.00119 334 -0.2561 1.00344 335 -0.2469 1.00666 336 -0.2323 1.01591 337 -0.1555 0.68670 338 -0.1385 0.40492 339 -0.1355 0.35517 340 -0.1282 0.24391 341 -0.0779 -0.03410 342 -0.0723 -0.03029 343 -0.0698 -0.02818 344 -0.0665 -0.02523 345 -0.0610 -0.02018 346 -0.0564 -0.01623 347 -0.0374 -0.00502 348 -0.0348 -0.00417 349 0.0901 -0.00000 350 0.1172 -0.00000 351 0.1274 -0.00000 352 0.1600 -0.00000 353 0.1625 -0.00000 354 0.1854 -0.00000 355 0.1890 -0.00000 356 0.1985 -0.00000 357 0.4009 -0.00000 358 0.5061 -0.00000 359 0.5244 -0.00000 360 0.5256 -0.00000 361 0.6267 -0.00000 362 0.6489 -0.00000 363 0.7007 -0.00000 364 0.7057 -0.00000 365 0.7610 -0.00000 366 1.1468 -0.00000 367 1.4013 0.00000 368 1.4584 0.00000 369 1.5078 0.00000 370 1.5962 0.00000 371 1.6910 0.00000 372 1.7466 0.00000 373 1.8234 0.00000 374 1.8302 0.00000 375 1.8664 0.00000 376 1.9547 0.00000 377 2.1274 0.00000 378 2.1532 0.00000 379 2.1976 0.00000 380 2.3334 0.00000 381 2.3788 0.00000 382 2.8211 0.00000 383 2.8506 0.00000 384 2.8686 0.00000 385 2.9111 0.00000 386 3.0508 0.00000 387 3.1594 0.00000 388 3.2827 0.00000 389 3.3768 0.00000 390 3.3836 0.00000 391 3.4243 0.00000 392 3.4534 0.00000 393 3.8423 0.00000 394 3.9137 0.00000 395 4.0416 0.00000 396 4.0573 0.00000 397 4.1538 0.00000 398 4.1621 0.00000 399 4.2093 0.00000 400 4.3008 0.00000 401 4.3418 0.00000 402 4.8343 0.00000 403 5.1061 0.00000 404 5.1117 0.00000 405 5.2119 0.00000 406 5.2921 0.00000 407 5.3397 0.00000 408 5.4023 0.00000 409 5.4533 0.00000 410 5.5143 0.00000 411 5.5402 0.00000 412 5.5720 0.00000 413 5.5960 0.00000 414 5.7389 0.00000 415 5.7943 0.00000 416 5.8185 0.00000 417 5.8961 0.00000 418 5.9727 0.00000 419 5.9977 0.00000 420 6.0164 0.00000 421 6.0328 0.00000 422 6.0444 0.00000 423 6.0544 0.00000 424 6.0710 0.00000 425 6.1082 0.00000 426 6.1440 0.00000 427 6.1854 0.00000 428 6.3079 0.00000 429 6.4481 0.00000 430 6.5199 0.00000 431 6.5405 0.00000 432 6.6294 0.00000 433 6.7123 0.00000 434 6.7675 0.00000 435 6.7950 0.00000 436 6.8215 0.00000 437 6.8429 0.00000 438 6.8678 0.00000 439 6.8835 0.00000 440 6.9287 0.00000 441 6.9518 0.00000 442 6.9993 0.00000 443 7.0127 0.00000 444 7.1202 0.00000 445 7.1440 0.00000 446 7.2311 0.00000 447 7.3094 0.00000 448 7.8326 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -31.0199 1.00000 2 -23.9687 1.00000 3 -22.9933 1.00000 4 -20.7798 1.00000 5 -13.9745 1.00000 6 -12.3130 1.00000 7 -10.6442 1.00000 8 -10.1616 1.00000 9 -9.5226 1.00000 10 -8.8428 1.00000 11 -8.2329 1.00000 12 -8.2319 1.00000 13 -8.1784 1.00000 14 -8.0257 1.00000 15 -7.5759 1.00000 16 -7.5270 1.00000 17 -7.3424 1.00000 18 -7.3399 1.00000 19 -7.2107 1.00000 20 -7.0529 1.00000 21 -7.0198 1.00000 22 -7.0117 1.00000 23 -7.0058 1.00000 24 -7.0039 1.00000 25 -6.8270 1.00000 26 -6.8240 1.00000 27 -6.7676 1.00000 28 -6.6666 1.00000 29 -6.6654 1.00000 30 -6.6341 1.00000 31 -6.6021 1.00000 32 -6.5992 1.00000 33 -6.5178 1.00000 34 -6.5068 1.00000 35 -6.4741 1.00000 36 -6.4028 1.00000 37 -6.3839 1.00000 38 -6.3827 1.00000 39 -6.3349 1.00000 40 -6.2771 1.00000 41 -6.2645 1.00000 42 -6.2637 1.00000 43 -6.2448 1.00000 44 -6.2397 1.00000 45 -6.1652 1.00000 46 -6.1363 1.00000 47 -6.1266 1.00000 48 -6.1063 1.00000 49 -6.0720 1.00000 50 -6.0212 1.00000 51 -5.9968 1.00000 52 -5.9557 1.00000 53 -5.9501 1.00000 54 -5.9282 1.00000 55 -5.9225 1.00000 56 -5.9172 1.00000 57 -5.9069 1.00000 58 -5.8820 1.00000 59 -5.8748 1.00000 60 -5.8608 1.00000 61 -5.8579 1.00000 62 -5.8523 1.00000 63 -5.8501 1.00000 64 -5.8483 1.00000 65 -5.7977 1.00000 66 -5.7704 1.00000 67 -5.7391 1.00000 68 -5.6946 1.00000 69 -5.6823 1.00000 70 -5.6310 1.00000 71 -5.5972 1.00000 72 -5.5813 1.00000 73 -5.5244 1.00000 74 -5.5197 1.00000 75 -5.5180 1.00000 76 -5.5033 1.00000 77 -5.4331 1.00000 78 -5.4271 1.00000 79 -5.3199 1.00000 80 -5.3135 1.00000 81 -5.2098 1.00000 82 -5.2059 1.00000 83 -5.1576 1.00000 84 -5.1558 1.00000 85 -5.1102 1.00000 86 -5.1022 1.00000 87 -5.0863 1.00000 88 -4.9934 1.00000 89 -4.9900 1.00000 90 -4.9785 1.00000 91 -4.9748 1.00000 92 -4.9253 1.00000 93 -4.9201 1.00000 94 -4.9087 1.00000 95 -4.9027 1.00000 96 -4.8672 1.00000 97 -4.8107 1.00000 98 -4.8066 1.00000 99 -4.7506 1.00000 100 -4.7443 1.00000 101 -4.6970 1.00000 102 -4.6850 1.00000 103 -4.6628 1.00000 104 -4.6596 1.00000 105 -4.6565 1.00000 106 -4.6321 1.00000 107 -4.6270 1.00000 108 -4.5392 1.00000 109 -4.5280 1.00000 110 -4.5145 1.00000 111 -4.5019 1.00000 112 -4.4863 1.00000 113 -4.4727 1.00000 114 -4.4188 1.00000 115 -4.4142 1.00000 116 -4.3889 1.00000 117 -4.3174 1.00000 118 -4.2794 1.00000 119 -4.2685 1.00000 120 -4.2477 1.00000 121 -4.2338 1.00000 122 -4.2185 1.00000 123 -4.1626 1.00000 124 -4.1377 1.00000 125 -4.0795 1.00000 126 -4.0699 1.00000 127 -4.0653 1.00000 128 -4.0481 1.00000 129 -4.0422 1.00000 130 -4.0041 1.00000 131 -3.9749 1.00000 132 -3.9627 1.00000 133 -3.9614 1.00000 134 -3.9534 1.00000 135 -3.9424 1.00000 136 -3.9346 1.00000 137 -3.9019 1.00000 138 -3.8985 1.00000 139 -3.8906 1.00000 140 -3.8743 1.00000 141 -3.8457 1.00000 142 -3.8350 1.00000 143 -3.8272 1.00000 144 -3.8027 1.00000 145 -3.7699 1.00000 146 -3.7494 1.00000 147 -3.6843 1.00000 148 -3.6671 1.00000 149 -3.6600 1.00000 150 -3.6544 1.00000 151 -3.6513 1.00000 152 -3.6452 1.00000 153 -3.6395 1.00000 154 -3.6155 1.00000 155 -3.5748 1.00000 156 -3.5699 1.00000 157 -3.5511 1.00000 158 -3.5310 1.00000 159 -3.5257 1.00000 160 -3.5070 1.00000 161 -3.4979 1.00000 162 -3.4655 1.00000 163 -3.4573 1.00000 164 -3.4508 1.00000 165 -3.4419 1.00000 166 -3.4366 1.00000 167 -3.4288 1.00000 168 -3.4076 1.00000 169 -3.4027 1.00000 170 -3.3950 1.00000 171 -3.3410 1.00000 172 -3.3213 1.00000 173 -3.3123 1.00000 174 -3.3086 1.00000 175 -3.3058 1.00000 176 -3.2986 1.00000 177 -3.2719 1.00000 178 -3.2680 1.00000 179 -3.2585 1.00000 180 -3.2572 1.00000 181 -3.2458 1.00000 182 -3.1965 1.00000 183 -3.1781 1.00000 184 -3.1557 1.00000 185 -3.1448 1.00000 186 -3.1415 1.00000 187 -3.1287 1.00000 188 -3.1190 1.00000 189 -3.1141 1.00000 190 -3.1086 1.00000 191 -3.1000 1.00000 192 -3.0926 1.00000 193 -3.0832 1.00000 194 -3.0696 1.00000 195 -3.0640 1.00000 196 -3.0582 1.00000 197 -3.0442 1.00000 198 -3.0060 1.00000 199 -2.9851 1.00000 200 -2.8998 1.00000 201 -2.8851 1.00000 202 -2.8782 1.00000 203 -2.8086 1.00000 204 -2.8010 1.00000 205 -2.7984 1.00000 206 -2.7892 1.00000 207 -2.7850 1.00000 208 -2.7530 1.00000 209 -2.6850 1.00000 210 -2.6789 1.00000 211 -2.6750 1.00000 212 -2.6697 1.00000 213 -2.6276 1.00000 214 -2.5186 1.00000 215 -2.5065 1.00000 216 -2.5041 1.00000 217 -2.5013 1.00000 218 -2.4907 1.00000 219 -2.4510 1.00000 220 -2.3638 1.00000 221 -2.3354 1.00000 222 -2.3336 1.00000 223 -2.3300 1.00000 224 -2.3280 1.00000 225 -2.3255 1.00000 226 -2.3226 1.00000 227 -2.3187 1.00000 228 -2.3181 1.00000 229 -2.3130 1.00000 230 -2.2807 1.00000 231 -2.2740 1.00000 232 -2.2530 1.00000 233 -2.2330 1.00000 234 -2.2277 1.00000 235 -2.2106 1.00000 236 -2.1335 1.00000 237 -2.1281 1.00000 238 -2.1225 1.00000 239 -2.1173 1.00000 240 -2.0864 1.00000 241 -2.0574 1.00000 242 -2.0434 1.00000 243 -1.9660 1.00000 244 -1.9409 1.00000 245 -1.9308 1.00000 246 -1.9108 1.00000 247 -1.8797 1.00000 248 -1.8722 1.00000 249 -1.8445 1.00000 250 -1.8412 1.00000 251 -1.7604 1.00000 252 -1.7410 1.00000 253 -1.7358 1.00000 254 -1.7169 1.00000 255 -1.6631 1.00000 256 -1.6598 1.00000 257 -1.6157 1.00000 258 -1.5426 1.00000 259 -1.5383 1.00000 260 -1.5297 1.00000 261 -1.5176 1.00000 262 -1.5125 1.00000 263 -1.4981 1.00000 264 -1.4778 1.00000 265 -1.4659 1.00000 266 -1.3941 1.00000 267 -1.3614 1.00000 268 -1.3478 1.00000 269 -1.3456 1.00000 270 -1.3371 1.00000 271 -1.3273 1.00000 272 -1.3030 1.00000 273 -1.2821 1.00000 274 -1.2743 1.00000 275 -1.2566 1.00000 276 -1.2509 1.00000 277 -1.2466 1.00000 278 -1.2398 1.00000 279 -1.2321 1.00000 280 -1.2165 1.00000 281 -1.2143 1.00000 282 -1.1801 1.00000 283 -1.1643 1.00000 284 -1.1433 1.00000 285 -1.1200 1.00000 286 -1.0908 1.00000 287 -1.0788 1.00000 288 -1.0623 1.00000 289 -1.0543 1.00000 290 -1.0262 1.00000 291 -0.9980 1.00000 292 -0.9934 1.00000 293 -0.9800 1.00000 294 -0.9660 1.00000 295 -0.9481 1.00000 296 -0.9139 1.00000 297 -0.8227 1.00000 298 -0.8099 1.00000 299 -0.7767 1.00000 300 -0.7668 1.00000 301 -0.7592 1.00000 302 -0.7267 1.00000 303 -0.7096 1.00000 304 -0.6923 1.00000 305 -0.6508 1.00000 306 -0.6467 1.00000 307 -0.6431 1.00000 308 -0.6269 1.00000 309 -0.5823 1.00000 310 -0.5769 1.00000 311 -0.5671 1.00000 312 -0.5350 1.00000 313 -0.5241 1.00000 314 -0.5092 1.00000 315 -0.4986 1.00000 316 -0.4797 1.00000 317 -0.4634 1.00000 318 -0.4573 1.00000 319 -0.4455 1.00000 320 -0.4306 1.00000 321 -0.3958 1.00000 322 -0.3632 1.00000 323 -0.3591 1.00000 324 -0.3501 1.00000 325 -0.3287 1.00000 326 -0.3250 1.00000 327 -0.3228 1.00000 328 -0.3173 1.00001 329 -0.3000 1.00005 330 -0.2783 1.00049 331 -0.2752 1.00066 332 -0.2719 1.00090 333 -0.2697 1.00111 334 -0.2581 1.00295 335 -0.2426 1.00885 336 -0.2287 1.01896 337 -0.1556 0.68722 338 -0.1382 0.40005 339 -0.1349 0.34549 340 -0.1271 0.22812 341 -0.0783 -0.03428 342 -0.0723 -0.03031 343 -0.0694 -0.02784 344 -0.0669 -0.02562 345 -0.0630 -0.02199 346 -0.0568 -0.01654 347 -0.0373 -0.00498 348 -0.0346 -0.00410 349 0.1068 -0.00000 350 0.1113 -0.00000 351 0.1180 -0.00000 352 0.1614 -0.00000 353 0.1637 -0.00000 354 0.1859 -0.00000 355 0.1911 -0.00000 356 0.1988 -0.00000 357 0.4020 -0.00000 358 0.5070 -0.00000 359 0.5244 -0.00000 360 0.5251 -0.00000 361 0.6059 -0.00000 362 0.6605 -0.00000 363 0.6983 -0.00000 364 0.7170 -0.00000 365 0.7612 -0.00000 366 1.1378 -0.00000 367 1.4097 0.00000 368 1.4642 0.00000 369 1.4784 0.00000 370 1.6140 0.00000 371 1.6866 0.00000 372 1.7668 0.00000 373 1.8232 0.00000 374 1.8323 0.00000 375 1.8429 0.00000 376 2.0016 0.00000 377 2.0992 0.00000 378 2.1592 0.00000 379 2.1881 0.00000 380 2.3402 0.00000 381 2.3603 0.00000 382 2.8272 0.00000 383 2.8463 0.00000 384 2.8660 0.00000 385 2.9071 0.00000 386 3.0846 0.00000 387 3.1426 0.00000 388 3.2602 0.00000 389 3.3768 0.00000 390 3.3808 0.00000 391 3.4213 0.00000 392 3.4591 0.00000 393 3.8575 0.00000 394 3.8874 0.00000 395 4.0411 0.00000 396 4.0881 0.00000 397 4.1365 0.00000 398 4.1674 0.00000 399 4.2040 0.00000 400 4.3083 0.00000 401 4.3277 0.00000 402 4.8651 0.00000 403 5.1069 0.00000 404 5.1136 0.00000 405 5.1936 0.00000 406 5.2956 0.00000 407 5.3297 0.00000 408 5.4005 0.00000 409 5.4682 0.00000 410 5.4957 0.00000 411 5.5315 0.00000 412 5.5687 0.00000 413 5.6178 0.00000 414 5.7559 0.00000 415 5.7985 0.00000 416 5.8226 0.00000 417 5.8951 0.00000 418 5.9694 0.00000 419 5.9867 0.00000 420 6.0177 0.00000 421 6.0372 0.00000 422 6.0495 0.00000 423 6.0567 0.00000 424 6.0732 0.00000 425 6.1038 0.00000 426 6.1218 0.00000 427 6.1691 0.00000 428 6.3951 0.00000 429 6.4417 0.00000 430 6.4935 0.00000 431 6.5214 0.00000 432 6.6140 0.00000 433 6.6932 0.00000 434 6.7919 0.00000 435 6.8014 0.00000 436 6.8299 0.00000 437 6.8407 0.00000 438 6.8600 0.00000 439 6.8852 0.00000 440 6.9149 0.00000 441 6.9632 0.00000 442 6.9932 0.00000 443 7.0200 0.00000 444 7.0654 0.00000 445 7.1552 0.00000 446 7.2061 0.00000 447 7.3842 0.00000 448 8.0985 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -31.0199 1.00000 2 -23.9687 1.00000 3 -22.9932 1.00000 4 -20.7798 1.00000 5 -13.9745 1.00000 6 -12.3130 1.00000 7 -10.6441 1.00000 8 -10.1618 1.00000 9 -9.5226 1.00000 10 -8.8433 1.00000 11 -8.2325 1.00000 12 -8.2305 1.00000 13 -8.1789 1.00000 14 -8.0259 1.00000 15 -7.5810 1.00000 16 -7.5201 1.00000 17 -7.3408 1.00000 18 -7.3392 1.00000 19 -7.2146 1.00000 20 -7.0526 1.00000 21 -7.0219 1.00000 22 -7.0134 1.00000 23 -7.0083 1.00000 24 -7.0061 1.00000 25 -6.8242 1.00000 26 -6.8237 1.00000 27 -6.7673 1.00000 28 -6.6671 1.00000 29 -6.6654 1.00000 30 -6.6313 1.00000 31 -6.5996 1.00000 32 -6.5975 1.00000 33 -6.5206 1.00000 34 -6.5094 1.00000 35 -6.4720 1.00000 36 -6.3972 1.00000 37 -6.3859 1.00000 38 -6.3836 1.00000 39 -6.3396 1.00000 40 -6.2763 1.00000 41 -6.2659 1.00000 42 -6.2647 1.00000 43 -6.2450 1.00000 44 -6.2416 1.00000 45 -6.1633 1.00000 46 -6.1377 1.00000 47 -6.1215 1.00000 48 -6.1031 1.00000 49 -6.0840 1.00000 50 -6.0189 1.00000 51 -5.9948 1.00000 52 -5.9529 1.00000 53 -5.9481 1.00000 54 -5.9260 1.00000 55 -5.9218 1.00000 56 -5.9181 1.00000 57 -5.9042 1.00000 58 -5.8822 1.00000 59 -5.8773 1.00000 60 -5.8598 1.00000 61 -5.8579 1.00000 62 -5.8518 1.00000 63 -5.8498 1.00000 64 -5.8459 1.00000 65 -5.8003 1.00000 66 -5.7738 1.00000 67 -5.7386 1.00000 68 -5.6940 1.00000 69 -5.6791 1.00000 70 -5.6328 1.00000 71 -5.5972 1.00000 72 -5.5752 1.00000 73 -5.5242 1.00000 74 -5.5189 1.00000 75 -5.5170 1.00000 76 -5.4996 1.00000 77 -5.4354 1.00000 78 -5.4307 1.00000 79 -5.3185 1.00000 80 -5.3146 1.00000 81 -5.2128 1.00000 82 -5.2003 1.00000 83 -5.1584 1.00000 84 -5.1547 1.00000 85 -5.1064 1.00000 86 -5.0995 1.00000 87 -5.0939 1.00000 88 -4.9935 1.00000 89 -4.9889 1.00000 90 -4.9779 1.00000 91 -4.9708 1.00000 92 -4.9275 1.00000 93 -4.9242 1.00000 94 -4.9078 1.00000 95 -4.9011 1.00000 96 -4.8738 1.00000 97 -4.8102 1.00000 98 -4.8050 1.00000 99 -4.7489 1.00000 100 -4.7436 1.00000 101 -4.6963 1.00000 102 -4.6912 1.00000 103 -4.6658 1.00000 104 -4.6601 1.00000 105 -4.6537 1.00000 106 -4.6365 1.00000 107 -4.6312 1.00000 108 -4.5372 1.00000 109 -4.5297 1.00000 110 -4.5162 1.00000 111 -4.5034 1.00000 112 -4.4814 1.00000 113 -4.4684 1.00000 114 -4.4158 1.00000 115 -4.4120 1.00000 116 -4.3866 1.00000 117 -4.3333 1.00000 118 -4.2800 1.00000 119 -4.2750 1.00000 120 -4.2490 1.00000 121 -4.2302 1.00000 122 -4.2025 1.00000 123 -4.1543 1.00000 124 -4.1343 1.00000 125 -4.0811 1.00000 126 -4.0718 1.00000 127 -4.0601 1.00000 128 -4.0447 1.00000 129 -4.0398 1.00000 130 -4.0196 1.00000 131 -3.9629 1.00000 132 -3.9604 1.00000 133 -3.9565 1.00000 134 -3.9490 1.00000 135 -3.9454 1.00000 136 -3.9301 1.00000 137 -3.9006 1.00000 138 -3.8977 1.00000 139 -3.8915 1.00000 140 -3.8740 1.00000 141 -3.8501 1.00000 142 -3.8390 1.00000 143 -3.8319 1.00000 144 -3.7949 1.00000 145 -3.7788 1.00000 146 -3.7457 1.00000 147 -3.6870 1.00000 148 -3.6722 1.00000 149 -3.6586 1.00000 150 -3.6519 1.00000 151 -3.6484 1.00000 152 -3.6454 1.00000 153 -3.6385 1.00000 154 -3.6164 1.00000 155 -3.5712 1.00000 156 -3.5684 1.00000 157 -3.5519 1.00000 158 -3.5355 1.00000 159 -3.5333 1.00000 160 -3.5031 1.00000 161 -3.4978 1.00000 162 -3.4715 1.00000 163 -3.4597 1.00000 164 -3.4547 1.00000 165 -3.4450 1.00000 166 -3.4393 1.00000 167 -3.4337 1.00000 168 -3.4158 1.00000 169 -3.4057 1.00000 170 -3.4028 1.00000 171 -3.3415 1.00000 172 -3.3286 1.00000 173 -3.3177 1.00000 174 -3.3134 1.00000 175 -3.3059 1.00000 176 -3.3008 1.00000 177 -3.2809 1.00000 178 -3.2756 1.00000 179 -3.2612 1.00000 180 -3.2582 1.00000 181 -3.2501 1.00000 182 -3.1960 1.00000 183 -3.1787 1.00000 184 -3.1591 1.00000 185 -3.1430 1.00000 186 -3.1358 1.00000 187 -3.1278 1.00000 188 -3.1193 1.00000 189 -3.1099 1.00000 190 -3.1028 1.00000 191 -3.0961 1.00000 192 -3.0742 1.00000 193 -3.0706 1.00000 194 -3.0654 1.00000 195 -3.0613 1.00000 196 -3.0583 1.00000 197 -3.0440 1.00000 198 -3.0048 1.00000 199 -2.9831 1.00000 200 -2.8988 1.00000 201 -2.8892 1.00000 202 -2.8773 1.00000 203 -2.8109 1.00000 204 -2.8025 1.00000 205 -2.7993 1.00000 206 -2.7875 1.00000 207 -2.7855 1.00000 208 -2.7516 1.00000 209 -2.6893 1.00000 210 -2.6801 1.00000 211 -2.6763 1.00000 212 -2.6735 1.00000 213 -2.6269 1.00000 214 -2.5199 1.00000 215 -2.5066 1.00000 216 -2.5034 1.00000 217 -2.5023 1.00000 218 -2.4878 1.00000 219 -2.4478 1.00000 220 -2.3669 1.00000 221 -2.3382 1.00000 222 -2.3330 1.00000 223 -2.3292 1.00000 224 -2.3261 1.00000 225 -2.3225 1.00000 226 -2.3205 1.00000 227 -2.3194 1.00000 228 -2.3167 1.00000 229 -2.3118 1.00000 230 -2.2821 1.00000 231 -2.2725 1.00000 232 -2.2473 1.00000 233 -2.2321 1.00000 234 -2.2275 1.00000 235 -2.2087 1.00000 236 -2.1319 1.00000 237 -2.1281 1.00000 238 -2.1226 1.00000 239 -2.1190 1.00000 240 -2.0907 1.00000 241 -2.0517 1.00000 242 -2.0415 1.00000 243 -1.9650 1.00000 244 -1.9441 1.00000 245 -1.9297 1.00000 246 -1.9107 1.00000 247 -1.8692 1.00000 248 -1.8659 1.00000 249 -1.8549 1.00000 250 -1.8408 1.00000 251 -1.7606 1.00000 252 -1.7399 1.00000 253 -1.7371 1.00000 254 -1.7179 1.00000 255 -1.6616 1.00000 256 -1.6577 1.00000 257 -1.6077 1.00000 258 -1.5483 1.00000 259 -1.5444 1.00000 260 -1.5358 1.00000 261 -1.5214 1.00000 262 -1.5110 1.00000 263 -1.4971 1.00000 264 -1.4777 1.00000 265 -1.4657 1.00000 266 -1.3874 1.00000 267 -1.3561 1.00000 268 -1.3546 1.00000 269 -1.3453 1.00000 270 -1.3434 1.00000 271 -1.3292 1.00000 272 -1.3063 1.00000 273 -1.2759 1.00000 274 -1.2729 1.00000 275 -1.2566 1.00000 276 -1.2500 1.00000 277 -1.2477 1.00000 278 -1.2414 1.00000 279 -1.2332 1.00000 280 -1.2184 1.00000 281 -1.2124 1.00000 282 -1.1801 1.00000 283 -1.1636 1.00000 284 -1.1385 1.00000 285 -1.1202 1.00000 286 -1.0889 1.00000 287 -1.0789 1.00000 288 -1.0625 1.00000 289 -1.0543 1.00000 290 -1.0274 1.00000 291 -0.9970 1.00000 292 -0.9908 1.00000 293 -0.9783 1.00000 294 -0.9646 1.00000 295 -0.9501 1.00000 296 -0.9142 1.00000 297 -0.8181 1.00000 298 -0.8131 1.00000 299 -0.7768 1.00000 300 -0.7693 1.00000 301 -0.7612 1.00000 302 -0.7222 1.00000 303 -0.7103 1.00000 304 -0.6961 1.00000 305 -0.6506 1.00000 306 -0.6487 1.00000 307 -0.6455 1.00000 308 -0.6268 1.00000 309 -0.5806 1.00000 310 -0.5769 1.00000 311 -0.5673 1.00000 312 -0.5404 1.00000 313 -0.5254 1.00000 314 -0.5101 1.00000 315 -0.5056 1.00000 316 -0.4775 1.00000 317 -0.4635 1.00000 318 -0.4559 1.00000 319 -0.4407 1.00000 320 -0.4327 1.00000 321 -0.3967 1.00000 322 -0.3650 1.00000 323 -0.3579 1.00000 324 -0.3481 1.00000 325 -0.3307 1.00000 326 -0.3271 1.00000 327 -0.3202 1.00000 328 -0.3189 1.00000 329 -0.3051 1.00003 330 -0.2785 1.00049 331 -0.2726 1.00085 332 -0.2713 1.00095 333 -0.2676 1.00134 334 -0.2590 1.00273 335 -0.2395 1.01066 336 -0.2278 1.01979 337 -0.1478 0.56164 338 -0.1353 0.35264 339 -0.1323 0.30449 340 -0.1209 0.14913 341 -0.0740 -0.03162 342 -0.0693 -0.02775 343 -0.0666 -0.02527 344 -0.0627 -0.02172 345 -0.0588 -0.01821 346 -0.0547 -0.01486 347 -0.0357 -0.00446 348 -0.0347 -0.00413 349 0.1052 -0.00000 350 0.1171 -0.00000 351 0.1323 -0.00000 352 0.1534 -0.00000 353 0.1559 -0.00000 354 0.1815 -0.00000 355 0.1838 -0.00000 356 0.1982 -0.00000 357 0.3957 -0.00000 358 0.5128 -0.00000 359 0.5238 -0.00000 360 0.5254 -0.00000 361 0.5954 -0.00000 362 0.6628 -0.00000 363 0.6976 -0.00000 364 0.7134 -0.00000 365 0.7581 -0.00000 366 1.1413 -0.00000 367 1.4074 0.00000 368 1.4643 0.00000 369 1.4764 0.00000 370 1.6127 0.00000 371 1.7017 0.00000 372 1.7722 0.00000 373 1.8260 0.00000 374 1.8318 0.00000 375 1.8454 0.00000 376 2.0069 0.00000 377 2.1012 0.00000 378 2.1555 0.00000 379 2.1742 0.00000 380 2.3359 0.00000 381 2.3503 0.00000 382 2.8275 0.00000 383 2.8439 0.00000 384 2.8691 0.00000 385 2.8982 0.00000 386 3.0806 0.00000 387 3.1543 0.00000 388 3.2565 0.00000 389 3.3783 0.00000 390 3.3826 0.00000 391 3.4229 0.00000 392 3.4476 0.00000 393 3.8600 0.00000 394 3.8824 0.00000 395 4.0321 0.00000 396 4.0772 0.00000 397 4.1494 0.00000 398 4.1631 0.00000 399 4.1844 0.00000 400 4.3193 0.00000 401 4.3320 0.00000 402 4.8401 0.00000 403 5.1072 0.00000 404 5.1146 0.00000 405 5.1920 0.00000 406 5.2949 0.00000 407 5.3366 0.00000 408 5.4117 0.00000 409 5.4673 0.00000 410 5.4938 0.00000 411 5.5399 0.00000 412 5.5642 0.00000 413 5.6344 0.00000 414 5.7902 0.00000 415 5.8156 0.00000 416 5.8424 0.00000 417 5.8989 0.00000 418 5.9519 0.00000 419 5.9928 0.00000 420 6.0010 0.00000 421 6.0308 0.00000 422 6.0451 0.00000 423 6.0546 0.00000 424 6.0603 0.00000 425 6.0948 0.00000 426 6.1268 0.00000 427 6.1525 0.00000 428 6.3338 0.00000 429 6.4556 0.00000 430 6.4921 0.00000 431 6.5360 0.00000 432 6.6370 0.00000 433 6.7225 0.00000 434 6.7752 0.00000 435 6.8068 0.00000 436 6.8302 0.00000 437 6.8451 0.00000 438 6.8520 0.00000 439 6.8787 0.00000 440 6.9247 0.00000 441 6.9466 0.00000 442 6.9940 0.00000 443 7.0024 0.00000 444 7.0343 0.00000 445 7.1027 0.00000 446 7.1729 0.00000 447 7.2606 0.00000 448 7.3251 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -31.0200 1.00000 2 -23.9687 1.00000 3 -22.9933 1.00000 4 -20.7798 1.00000 5 -13.9745 1.00000 6 -12.3130 1.00000 7 -10.6442 1.00000 8 -10.1618 1.00000 9 -9.0638 1.00000 10 -9.0605 1.00000 11 -9.0490 1.00000 12 -8.0297 1.00000 13 -7.7431 1.00000 14 -7.7307 1.00000 15 -7.7260 1.00000 16 -7.5540 1.00000 17 -7.3597 1.00000 18 -7.3585 1.00000 19 -7.3564 1.00000 20 -6.8923 1.00000 21 -6.8880 1.00000 22 -6.8850 1.00000 23 -6.8841 1.00000 24 -6.8769 1.00000 25 -6.8736 1.00000 26 -6.6273 1.00000 27 -6.6120 1.00000 28 -6.6108 1.00000 29 -6.6019 1.00000 30 -6.5924 1.00000 31 -6.5733 1.00000 32 -6.5295 1.00000 33 -6.5253 1.00000 34 -6.5235 1.00000 35 -6.5190 1.00000 36 -6.5156 1.00000 37 -6.5127 1.00000 38 -6.4177 1.00000 39 -6.3982 1.00000 40 -6.3873 1.00000 41 -6.3792 1.00000 42 -6.3728 1.00000 43 -6.3684 1.00000 44 -6.3284 1.00000 45 -6.3254 1.00000 46 -6.3165 1.00000 47 -6.3051 1.00000 48 -6.1010 1.00000 49 -6.0808 1.00000 50 -6.0781 1.00000 51 -6.0719 1.00000 52 -6.0674 1.00000 53 -6.0641 1.00000 54 -6.0329 1.00000 55 -5.9482 1.00000 56 -5.9464 1.00000 57 -5.9427 1.00000 58 -5.8933 1.00000 59 -5.8911 1.00000 60 -5.8895 1.00000 61 -5.8884 1.00000 62 -5.8845 1.00000 63 -5.8201 1.00000 64 -5.6089 1.00000 65 -5.5929 1.00000 66 -5.5850 1.00000 67 -5.5829 1.00000 68 -5.5806 1.00000 69 -5.5756 1.00000 70 -5.5720 1.00000 71 -5.5583 1.00000 72 -5.5479 1.00000 73 -5.5319 1.00000 74 -5.5288 1.00000 75 -5.5043 1.00000 76 -5.4552 1.00000 77 -5.4530 1.00000 78 -5.4441 1.00000 79 -5.4203 1.00000 80 -5.4181 1.00000 81 -5.4124 1.00000 82 -5.3237 1.00000 83 -5.3142 1.00000 84 -5.2996 1.00000 85 -5.1077 1.00000 86 -5.1022 1.00000 87 -5.0971 1.00000 88 -4.9845 1.00000 89 -4.9818 1.00000 90 -4.9748 1.00000 91 -4.9723 1.00000 92 -4.9702 1.00000 93 -4.9683 1.00000 94 -4.9646 1.00000 95 -4.9564 1.00000 96 -4.9472 1.00000 97 -4.9400 1.00000 98 -4.8934 1.00000 99 -4.8116 1.00000 100 -4.8100 1.00000 101 -4.8080 1.00000 102 -4.7237 1.00000 103 -4.6369 1.00000 104 -4.6230 1.00000 105 -4.6209 1.00000 106 -4.6064 1.00000 107 -4.6000 1.00000 108 -4.5906 1.00000 109 -4.5877 1.00000 110 -4.4574 1.00000 111 -4.4550 1.00000 112 -4.4523 1.00000 113 -4.4077 1.00000 114 -4.3415 1.00000 115 -4.3333 1.00000 116 -4.3051 1.00000 117 -4.2357 1.00000 118 -4.2344 1.00000 119 -4.2323 1.00000 120 -4.2308 1.00000 121 -4.2258 1.00000 122 -4.2226 1.00000 123 -4.2213 1.00000 124 -4.2145 1.00000 125 -4.2132 1.00000 126 -4.2110 1.00000 127 -4.2077 1.00000 128 -4.1285 1.00000 129 -3.9775 1.00000 130 -3.9223 1.00000 131 -3.9213 1.00000 132 -3.9181 1.00000 133 -3.9106 1.00000 134 -3.8979 1.00000 135 -3.8960 1.00000 136 -3.8895 1.00000 137 -3.8846 1.00000 138 -3.8628 1.00000 139 -3.8318 1.00000 140 -3.8164 1.00000 141 -3.7589 1.00000 142 -3.7567 1.00000 143 -3.7453 1.00000 144 -3.7416 1.00000 145 -3.7405 1.00000 146 -3.7321 1.00000 147 -3.7129 1.00000 148 -3.6587 1.00000 149 -3.6542 1.00000 150 -3.6537 1.00000 151 -3.6518 1.00000 152 -3.6506 1.00000 153 -3.6477 1.00000 154 -3.6359 1.00000 155 -3.6273 1.00000 156 -3.6173 1.00000 157 -3.5796 1.00000 158 -3.5759 1.00000 159 -3.5706 1.00000 160 -3.5617 1.00000 161 -3.5573 1.00000 162 -3.5380 1.00000 163 -3.5086 1.00000 164 -3.5009 1.00000 165 -3.4681 1.00000 166 -3.4325 1.00000 167 -3.4272 1.00000 168 -3.4123 1.00000 169 -3.3674 1.00000 170 -3.3642 1.00000 171 -3.3616 1.00000 172 -3.3587 1.00000 173 -3.3566 1.00000 174 -3.3530 1.00000 175 -3.3515 1.00000 176 -3.3481 1.00000 177 -3.3389 1.00000 178 -3.3281 1.00000 179 -3.3200 1.00000 180 -3.3099 1.00000 181 -3.2700 1.00000 182 -3.2682 1.00000 183 -3.2643 1.00000 184 -3.2147 1.00000 185 -3.2100 1.00000 186 -3.1996 1.00000 187 -3.1901 1.00000 188 -3.1837 1.00000 189 -3.1783 1.00000 190 -3.1365 1.00000 191 -3.0956 1.00000 192 -3.0659 1.00000 193 -3.0390 1.00000 194 -3.0287 1.00000 195 -3.0255 1.00000 196 -3.0133 1.00000 197 -2.9333 1.00000 198 -2.9286 1.00000 199 -2.9219 1.00000 200 -2.9208 1.00000 201 -2.9123 1.00000 202 -2.8919 1.00000 203 -2.8592 1.00000 204 -2.8520 1.00000 205 -2.8059 1.00000 206 -2.7757 1.00000 207 -2.7591 1.00000 208 -2.7562 1.00000 209 -2.6593 1.00000 210 -2.6219 1.00000 211 -2.6127 1.00000 212 -2.3819 1.00000 213 -2.3736 1.00000 214 -2.3645 1.00000 215 -2.3260 1.00000 216 -2.3008 1.00000 217 -2.2960 1.00000 218 -2.2944 1.00000 219 -2.2900 1.00000 220 -2.2866 1.00000 221 -2.2639 1.00000 222 -2.2551 1.00000 223 -2.2413 1.00000 224 -2.2236 1.00000 225 -2.1903 1.00000 226 -2.1878 1.00000 227 -2.1730 1.00000 228 -2.1576 1.00000 229 -2.1459 1.00000 230 -2.1373 1.00000 231 -2.1340 1.00000 232 -2.1299 1.00000 233 -2.1169 1.00000 234 -2.1020 1.00000 235 -2.0928 1.00000 236 -2.0918 1.00000 237 -2.0394 1.00000 238 -2.0137 1.00000 239 -2.0071 1.00000 240 -1.9999 1.00000 241 -1.9970 1.00000 242 -1.9950 1.00000 243 -1.9894 1.00000 244 -1.9741 1.00000 245 -1.9162 1.00000 246 -1.8732 1.00000 247 -1.8666 1.00000 248 -1.8576 1.00000 249 -1.8567 1.00000 250 -1.8517 1.00000 251 -1.8282 1.00000 252 -1.8226 1.00000 253 -1.8133 1.00000 254 -1.8036 1.00000 255 -1.7817 1.00000 256 -1.7596 1.00000 257 -1.7560 1.00000 258 -1.7532 1.00000 259 -1.6940 1.00000 260 -1.5625 1.00000 261 -1.5164 1.00000 262 -1.4718 1.00000 263 -1.4072 1.00000 264 -1.3989 1.00000 265 -1.3898 1.00000 266 -1.3577 1.00000 267 -1.3477 1.00000 268 -1.3459 1.00000 269 -1.3432 1.00000 270 -1.3389 1.00000 271 -1.3188 1.00000 272 -1.2654 1.00000 273 -1.2472 1.00000 274 -1.2213 1.00000 275 -1.1897 1.00000 276 -1.1336 1.00000 277 -1.1296 1.00000 278 -1.1271 1.00000 279 -1.1252 1.00000 280 -1.1210 1.00000 281 -1.1198 1.00000 282 -1.1150 1.00000 283 -1.0810 1.00000 284 -1.0329 1.00000 285 -1.0089 1.00000 286 -1.0022 1.00000 287 -0.9817 1.00000 288 -0.9796 1.00000 289 -0.9766 1.00000 290 -0.9706 1.00000 291 -0.9551 1.00000 292 -0.9517 1.00000 293 -0.9488 1.00000 294 -0.9426 1.00000 295 -0.9302 1.00000 296 -0.9258 1.00000 297 -0.9201 1.00000 298 -0.9133 1.00000 299 -0.8954 1.00000 300 -0.8700 1.00000 301 -0.8119 1.00000 302 -0.7654 1.00000 303 -0.6768 1.00000 304 -0.6748 1.00000 305 -0.6704 1.00000 306 -0.6626 1.00000 307 -0.6514 1.00000 308 -0.6445 1.00000 309 -0.6142 1.00000 310 -0.5597 1.00000 311 -0.5576 1.00000 312 -0.5531 1.00000 313 -0.4885 1.00000 314 -0.4755 1.00000 315 -0.4732 1.00000 316 -0.4706 1.00000 317 -0.4592 1.00000 318 -0.4511 1.00000 319 -0.4459 1.00000 320 -0.4407 1.00000 321 -0.4343 1.00000 322 -0.4280 1.00000 323 -0.3821 1.00000 324 -0.3738 1.00000 325 -0.3719 1.00000 326 -0.3678 1.00000 327 -0.3660 1.00000 328 -0.3637 1.00000 329 -0.3390 1.00000 330 -0.3363 1.00000 331 -0.3320 1.00000 332 -0.3265 1.00000 333 -0.3251 1.00000 334 -0.3226 1.00000 335 -0.3097 1.00001 336 -0.3059 1.00002 337 -0.3038 1.00003 338 -0.2991 1.00005 339 -0.2840 1.00028 340 -0.2754 1.00065 341 -0.2626 1.00205 342 -0.2495 1.00559 343 -0.1749 0.92671 344 -0.0347 -0.00412 345 -0.0303 -0.00295 346 -0.0255 -0.00199 347 -0.0227 -0.00157 348 -0.0219 -0.00147 349 -0.0143 -0.00074 350 0.0199 -0.00002 351 0.0230 -0.00001 352 0.0254 -0.00001 353 0.2965 -0.00000 354 0.3008 -0.00000 355 0.3046 -0.00000 356 0.3108 -0.00000 357 0.3115 -0.00000 358 0.3165 -0.00000 359 0.5236 -0.00000 360 0.5302 -0.00000 361 0.5352 -0.00000 362 0.5385 -0.00000 363 0.5423 -0.00000 364 0.5428 -0.00000 365 0.6210 -0.00000 366 0.6648 -0.00000 367 0.7101 -0.00000 368 0.9485 -0.00000 369 1.0819 -0.00000 370 1.1559 -0.00000 371 1.3849 0.00000 372 1.5801 0.00000 373 1.5950 0.00000 374 1.6006 0.00000 375 1.6094 0.00000 376 1.6721 0.00000 377 1.8558 0.00000 378 2.6265 0.00000 379 2.6784 0.00000 380 2.7206 0.00000 381 2.7706 0.00000 382 2.8375 0.00000 383 2.9196 0.00000 384 3.1481 0.00000 385 3.1517 0.00000 386 3.1578 0.00000 387 3.2688 0.00000 388 3.6219 0.00000 389 3.6260 0.00000 390 3.6349 0.00000 391 3.8431 0.00000 392 3.8724 0.00000 393 3.8851 0.00000 394 3.8972 0.00000 395 3.9163 0.00000 396 3.9749 0.00000 397 4.0991 0.00000 398 4.1033 0.00000 399 4.1290 0.00000 400 4.5016 0.00000 401 4.5059 0.00000 402 4.5234 0.00000 403 4.7468 0.00000 404 4.8017 0.00000 405 4.8061 0.00000 406 4.9024 0.00000 407 5.2144 0.00000 408 5.2641 0.00000 409 5.3833 0.00000 410 5.4317 0.00000 411 5.5241 0.00000 412 5.5565 0.00000 413 5.5951 0.00000 414 5.8179 0.00000 415 5.8316 0.00000 416 5.8501 0.00000 417 5.8780 0.00000 418 5.9303 0.00000 419 5.9549 0.00000 420 6.0516 0.00000 421 6.0959 0.00000 422 6.1205 0.00000 423 6.1821 0.00000 424 6.2440 0.00000 425 6.3519 0.00000 426 6.4134 0.00000 427 6.4350 0.00000 428 6.5009 0.00000 429 6.5212 0.00000 430 6.5347 0.00000 431 6.5565 0.00000 432 6.5981 0.00000 433 6.6231 0.00000 434 6.6501 0.00000 435 6.6952 0.00000 436 6.7102 0.00000 437 6.7601 0.00000 438 6.8209 0.00000 439 6.9938 0.00000 440 7.0533 0.00000 441 7.0702 0.00000 442 7.1791 0.00000 443 7.2819 0.00000 444 7.3242 0.00000 445 7.5086 0.00000 446 7.5563 0.00000 447 7.7136 0.00000 448 7.7599 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 -6.678 0.000 -0.000 -0.012 0.000 -6.775 0.000 -0.000 0.000 -6.565 -0.000 0.000 -0.012 0.000 -6.666 -0.000 -0.000 -0.000 -6.556 0.000 0.000 -0.000 -0.000 -6.656 -0.012 0.000 0.000 -6.566 0.000 -0.012 0.000 0.000 0.000 -0.012 0.000 0.000 -6.678 0.000 -0.012 0.000 -6.775 0.000 -0.000 -0.012 0.000 -6.857 0.000 -0.000 0.000 -6.666 -0.000 0.000 -0.012 0.000 -6.750 -0.000 -0.000 -0.000 -6.656 0.000 0.000 -0.000 -0.000 -6.741 -0.012 0.000 0.000 -6.667 0.000 -0.012 0.000 0.000 0.000 -0.012 0.000 0.000 -6.775 0.000 -0.011 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.034 -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 -0.000 0.000 0.000 -0.000 -0.005 -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 -0.000 0.001 0.000 0.000 0.001 -0.000 0.002 0.000 0.000 -0.000 -0.004 -0.000 -0.000 0.000 -0.000 -0.003 0.001 0.000 0.000 0.001 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.678 0.000 -0.000 -0.012 0.000 -6.775 0.000 -0.000 0.000 -6.565 -0.000 0.000 -0.012 0.000 -6.666 -0.000 -0.000 -0.000 -6.556 0.000 0.000 -0.000 -0.000 -6.656 -0.012 0.000 0.000 -6.566 0.000 -0.012 0.000 0.000 0.000 -0.012 0.000 0.000 -6.678 0.000 -0.012 0.000 -6.775 0.000 -0.000 -0.012 0.000 -6.857 0.000 -0.000 0.000 -6.666 -0.000 0.000 -0.012 0.000 -6.750 -0.000 -0.000 -0.000 -6.656 0.000 0.000 -0.000 -0.000 -6.741 -0.012 0.000 0.000 -6.667 0.000 -0.012 0.000 0.000 0.000 -0.012 0.000 0.000 -6.775 0.000 -0.011 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.034 -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 -0.000 0.000 0.000 -0.000 -0.005 -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 -0.000 0.001 0.000 0.000 0.001 -0.000 0.002 0.000 0.000 -0.000 -0.004 -0.000 -0.000 0.000 -0.000 -0.003 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 3.224 0.003 -0.000 -0.247 0.001 -2.182 -0.002 0.000 0.055 -0.001 0.000 -0.000 -0.000 0.000 -0.052 -0.000 0.003 4.063 0.001 0.003 -0.242 -0.002 -2.288 -0.000 -0.002 0.060 -0.001 0.000 -0.284 0.000 -0.001 0.018 -0.000 0.001 4.466 0.001 0.001 0.000 -0.000 -2.880 -0.001 -0.001 0.823 -0.133 0.001 -0.352 0.000 0.000 -0.247 0.003 0.001 4.043 0.001 0.063 -0.002 -0.000 -2.274 -0.001 0.000 -0.000 0.000 -0.000 -0.283 0.000 0.001 -0.242 0.001 0.001 3.231 -0.001 0.051 -0.001 -0.001 -2.187 -0.001 0.001 -0.053 0.000 0.000 0.003 -2.182 -0.002 0.000 0.063 -0.001 2.776 0.001 -0.000 0.076 0.000 0.000 -0.000 0.000 -0.000 0.052 -0.000 -0.002 -2.288 -0.000 -0.002 0.051 0.001 2.338 0.000 0.001 0.079 0.000 0.000 0.270 -0.000 0.000 -0.019 0.000 -0.000 -2.880 -0.000 -0.001 -0.000 0.000 3.074 0.000 0.001 -0.710 0.090 -0.000 0.404 -0.000 0.000 0.055 -0.002 -0.001 -2.274 -0.001 0.076 0.001 0.000 2.328 0.001 0.000 0.000 -0.000 0.000 0.270 0.000 -0.001 0.060 -0.001 -0.001 -2.187 0.000 0.079 0.001 0.001 2.779 0.000 0.000 0.053 0.000 -0.000 -0.003 0.000 -0.001 0.823 0.000 -0.001 0.000 0.000 -0.710 0.000 0.000 2.345 -0.479 0.000 0.199 0.000 -0.000 -0.000 0.000 -0.133 -0.000 0.001 -0.000 0.000 0.090 0.000 0.000 -0.479 0.122 0.000 -0.072 0.000 0.000 -0.000 -0.284 0.001 0.000 -0.053 0.000 0.270 -0.000 -0.000 0.053 0.000 0.000 0.283 -0.000 0.000 -0.015 0.000 0.000 -0.352 -0.000 0.000 -0.000 -0.000 0.404 0.000 0.000 0.199 -0.072 -0.000 0.161 -0.000 0.000 -0.052 -0.001 0.000 -0.283 0.000 0.052 0.000 -0.000 0.270 -0.000 0.000 0.000 0.000 -0.000 0.283 -0.000 -0.000 0.018 0.000 0.000 0.003 -0.000 -0.019 0.000 0.000 -0.003 -0.000 0.000 -0.015 0.000 -0.000 0.001 0.000 -0.000 0.010 -0.000 0.000 0.000 -0.000 -0.022 0.000 -0.000 -0.017 0.006 0.000 -0.009 0.000 -0.000 0.003 0.000 -0.000 0.018 -0.000 -0.003 -0.000 0.000 -0.019 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) -37.84131 E6 (eV) : -20.0178 E8 (eV) : -17.8235 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 390344.16332389141.32274************ -648.39912 -210.81187 106.00399 Hartree400447.19328399643.19267************ -333.80809 -117.42835 132.60565 E(xc) -2999.53421 -2999.99705 -3017.59394 -0.37129 -0.17889 -0.20082 Local ************************807765.70057 931.83003 321.40417 -240.79839 n-local 323.71441 303.78986 240.46238 -15.57747 -2.14782 0.05835 augment 3336.59050 3338.02376 3449.94754 1.00313 -0.67621 0.17036 Kinetic 9921.59326 9916.74936 10216.96989 7.76912 -1.87970 0.59602 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.76971 -39.70467 -26.79575 0.01724 0.00393 -0.03178 ------------------------------------------------------------------------------------- Total 42.63308 -18.30485 39.43166 -57.53646 -11.71474 -1.59662 in kB 22.08637 -9.48296 20.42785 -29.80717 -6.06890 -0.82714 external pressure = 11.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.447E+00 -.353E+00 0.288E+04 0.448E+00 0.363E+00 -.288E+04 -.839E-03 0.613E-03 -.117E+01 -.749E-03 0.547E-03 -.149E-03 -.157E+00 -.367E+00 0.288E+04 0.144E+00 0.376E+00 -.288E+04 0.129E-01 -.836E-02 -.119E+01 -.901E-04 -.193E-03 0.168E-03 -.280E+00 -.641E+00 0.288E+04 0.282E+00 0.637E+00 -.288E+04 0.422E-02 0.966E-02 -.119E+01 -.921E-04 0.304E-03 0.224E-03 -.109E+00 -.526E+00 0.288E+04 0.121E+00 0.550E+00 -.288E+04 -.888E-02 -.118E-01 -.121E+01 0.351E-03 -.435E-03 -.111E-04 -.375E+00 0.125E+00 0.288E+04 0.361E+00 -.150E+00 -.288E+04 0.764E-02 0.195E-01 -.116E+01 -.300E-03 -.657E-04 -.560E-03 -.467E+00 0.199E+00 0.288E+04 0.471E+00 -.202E+00 -.288E+04 -.228E-02 0.590E-02 -.125E+01 -.301E-03 -.338E-03 -.219E-03 -.617E+00 0.110E+00 0.288E+04 0.630E+00 -.118E+00 -.288E+04 -.642E-02 0.128E-01 -.120E+01 -.589E-03 0.107E-03 0.199E-04 -.119E-01 0.443E-01 0.288E+04 -.605E-02 -.429E-01 -.288E+04 0.669E-02 0.453E-02 -.121E+01 0.246E-03 -.807E-03 -.413E-03 0.129E+00 0.944E-02 0.288E+04 -.116E+00 0.240E-01 -.288E+04 -.127E-01 -.191E-01 -.117E+01 0.177E-03 0.123E-03 -.768E-04 0.240E+00 -.413E-01 0.288E+04 -.242E+00 0.507E-01 -.288E+04 -.309E-02 -.625E-03 -.117E+01 0.184E-03 0.418E-03 -.413E-03 0.145E+00 0.147E+00 0.288E+04 -.152E+00 -.143E+00 -.288E+04 -.825E-04 -.377E-02 -.118E+01 -.437E-03 0.405E-03 0.181E-04 0.486E+00 -.332E+00 0.288E+04 -.490E+00 0.346E+00 -.288E+04 0.893E-03 -.870E-02 -.119E+01 0.655E-03 0.192E-03 -.257E-04 0.190E-02 0.645E+00 0.288E+04 0.155E-01 -.649E+00 -.288E+04 -.112E-01 0.277E-03 -.121E+01 -.178E-03 0.696E-04 0.172E-03 0.380E+00 0.273E+00 0.288E+04 -.367E+00 -.275E+00 -.288E+04 -.379E-02 0.331E-02 -.118E+01 0.275E-03 0.153E-03 0.140E-03 0.490E+00 0.502E+00 0.288E+04 -.483E+00 -.497E+00 -.288E+04 -.630E-02 -.417E-02 -.118E+01 0.232E-03 -.453E-03 0.421E-04 0.611E+00 0.280E+00 0.288E+04 -.625E+00 -.279E+00 -.288E+04 0.917E-02 0.216E-03 -.117E+01 0.613E-03 -.257E-04 -.427E-03 0.158E+00 -.677E+00 0.106E+04 -.149E+00 0.670E+00 -.106E+04 -.475E-02 -.154E-01 -.173E+00 -.602E-03 0.840E-03 -.149E-02 -.254E+01 -.212E+00 0.106E+04 0.256E+01 0.228E+00 -.106E+04 -.109E-01 -.275E-01 -.167E+00 -.114E-02 0.317E-03 -.153E-02 -.198E+01 -.254E+01 0.106E+04 0.197E+01 0.254E+01 -.106E+04 0.126E-01 -.952E-03 -.160E+00 -.571E-03 0.341E-03 -.147E-02 0.528E+00 0.570E+00 0.106E+04 -.508E+00 -.560E+00 -.106E+04 0.395E-01 -.738E-02 -.697E-01 0.371E-03 0.359E-03 -.164E-02 0.633E+00 0.941E+00 0.106E+04 -.636E+00 -.918E+00 -.106E+04 -.377E-02 -.317E-01 -.164E+00 -.647E-04 -.175E-03 -.157E-02 0.197E+01 0.153E+01 0.106E+04 -.195E+01 -.149E+01 -.106E+04 -.407E-02 0.232E-02 -.103E+00 0.894E-03 -.678E-03 -.171E-02 -.571E+00 -.130E+01 0.106E+04 0.582E+00 0.133E+01 -.106E+04 0.220E-02 -.360E-01 -.179E+00 0.391E-03 -.107E-02 -.172E-02 -.204E+01 0.380E+00 0.106E+04 0.208E+01 -.327E+00 -.106E+04 0.971E-02 -.102E-01 -.189E+00 -.441E-03 -.611E-03 -.182E-02 -.919E+00 -.866E+00 0.107E+04 0.899E+00 0.898E+00 -.107E+04 -.979E-02 -.344E-01 -.133E+00 -.228E-03 0.174E-03 -.127E-02 0.127E+00 -.285E+01 0.106E+04 -.126E+00 0.282E+01 -.106E+04 -.183E-01 -.161E-03 -.145E+00 0.477E-03 -.125E-03 -.144E-02 0.300E+01 0.431E+00 0.107E+04 -.301E+01 -.432E+00 -.107E+04 -.185E-01 -.667E-03 -.443E-01 0.100E-02 0.273E-03 -.144E-02 0.175E+01 -.269E+00 0.106E+04 -.175E+01 0.242E+00 -.106E+04 0.740E-02 -.504E-01 -.935E-01 0.694E-03 0.348E-03 -.144E-02 -.217E+01 0.232E+01 0.106E+04 0.218E+01 -.231E+01 -.106E+04 -.948E-02 -.953E-02 -.168E+00 -.862E-03 0.787E-05 -.144E-02 0.288E+00 0.145E+01 0.106E+04 -.300E+00 -.145E+01 -.106E+04 0.166E-01 -.120E-01 -.177E+00 -.288E-03 0.505E-03 -.145E-02 0.213E+01 0.293E+01 0.106E+04 -.217E+01 -.290E+01 -.106E+04 0.217E-02 0.107E-02 -.141E+00 0.409E-03 -.790E-04 -.131E-02 -.388E+00 -.300E+00 0.106E+04 0.385E+00 0.265E+00 -.106E+04 -.450E-02 -.207E-01 -.197E+00 -.381E-04 -.434E-03 -.157E-02 0.100E+02 0.168E+02 -.755E+03 -.100E+02 -.167E+02 0.755E+03 -.202E-01 -.789E-01 0.221E+00 0.108E-02 -.145E-03 -.227E-02 0.161E+02 -.458E+01 -.759E+03 -.161E+02 0.457E+01 0.759E+03 -.861E-01 0.206E-01 0.164E+00 0.793E-03 0.490E-03 -.228E-02 0.971E+01 0.916E+01 -.775E+03 -.962E+01 -.910E+01 0.775E+03 -.565E-01 -.732E-01 0.357E+00 0.347E-03 -.218E-03 -.196E-02 0.153E+01 -.292E+01 -.769E+03 -.151E+01 0.290E+01 0.768E+03 -.373E-03 0.315E-01 0.456E+00 -.535E-03 0.688E-03 -.190E-02 0.265E+01 0.134E+02 -.770E+03 -.262E+01 -.133E+02 0.770E+03 -.328E-01 -.358E-01 0.439E+00 0.406E-05 0.137E-03 -.219E-02 -.298E+01 -.517E+01 -.779E+03 0.297E+01 0.517E+01 0.778E+03 0.362E-02 0.103E-01 0.471E+00 -.496E-03 0.353E-03 -.217E-02 0.336E+01 0.559E+01 -.776E+03 -.337E+01 -.561E+01 0.775E+03 0.158E-01 0.138E-01 0.465E+00 0.599E-03 -.873E-03 -.219E-02 0.659E+01 -.509E+01 -.771E+03 -.656E+01 0.509E+01 0.771E+03 -.268E-01 -.110E-01 0.481E+00 -.328E-04 0.581E-03 -.199E-02 -.147E+02 -.770E+01 -.757E+03 0.147E+02 0.768E+01 0.757E+03 0.569E-01 0.502E-02 0.436E+00 -.755E-03 0.353E-03 -.239E-02 -.934E+01 0.136E+02 -.746E+03 0.935E+01 -.136E+02 0.745E+03 0.291E-01 -.219E-01 0.414E+00 -.301E-03 0.481E-04 -.242E-02 -.268E+01 -.958E+01 -.741E+03 0.266E+01 0.952E+01 0.741E+03 0.378E-01 0.152E-01 0.243E+00 0.493E-03 0.899E-04 -.266E-02 -.983E+01 0.578E+01 -.769E+03 0.980E+01 -.580E+01 0.769E+03 0.139E-01 0.443E-01 0.467E+00 -.112E-02 -.501E-04 -.210E-02 -.647E+01 -.152E+02 -.767E+03 0.647E+01 0.152E+02 0.767E+03 0.847E-02 0.402E-01 0.474E+00 0.127E-03 -.401E-03 -.254E-02 -.234E+01 -.206E+01 -.777E+03 0.233E+01 0.206E+01 0.776E+03 0.311E-01 -.240E-02 0.502E+00 -.948E-04 -.969E-03 -.210E-02 0.268E+01 -.170E+02 -.765E+03 -.269E+01 0.169E+02 0.765E+03 0.346E-01 0.530E-01 0.446E+00 0.402E-03 -.139E-03 -.238E-02 -.376E+01 0.532E+01 -.774E+03 0.375E+01 -.529E+01 0.774E+03 -.139E-01 -.314E-01 0.419E+00 -.511E-03 0.480E-04 -.214E-02 -.996E+00 0.596E+02 -.242E+04 0.111E+01 -.597E+02 0.242E+04 -.539E-01 0.400E-01 0.116E+01 0.410E-03 -.393E-03 -.132E-02 0.248E+02 0.651E+02 -.259E+04 -.248E+02 -.653E+02 0.259E+04 -.424E-02 0.242E+00 0.102E+01 0.489E-03 -.493E-03 -.948E-03 0.817E+02 0.679E+02 -.251E+04 -.823E+02 -.690E+02 0.250E+04 0.533E+00 0.108E+01 0.247E+01 0.416E-03 -.218E-03 -.729E-03 -.163E+02 0.676E+02 -.258E+04 0.163E+02 -.679E+02 0.258E+04 -.350E-01 0.381E+00 0.116E+01 -.234E-03 -.123E-03 -.108E-02 0.193E+02 -.955E+02 -.247E+04 -.188E+02 0.966E+02 0.247E+04 -.317E+00 -.973E+00 0.160E+01 0.287E-03 0.308E-03 -.128E-02 0.111E+02 -.276E+02 -.261E+04 -.111E+02 0.277E+02 0.261E+04 0.918E-01 -.105E+00 0.897E+00 -.199E-03 0.369E-03 -.963E-03 0.570E+02 -.342E+02 -.258E+04 -.572E+02 0.344E+02 0.258E+04 0.287E+00 -.193E+00 0.102E+01 -.254E-03 0.623E-03 -.777E-03 0.732E+01 0.582E+01 -.263E+04 -.736E+01 -.584E+01 0.263E+04 0.329E-01 0.431E-03 0.925E+00 -.212E-03 0.347E-03 -.954E-03 0.148E+02 0.194E+02 -.262E+04 -.148E+02 -.196E+02 0.262E+04 0.859E-01 0.191E+00 0.984E+00 0.215E-03 -.616E-03 -.624E-03 0.226E+01 0.156E+02 -.261E+04 -.238E+01 -.156E+02 0.261E+04 0.206E+00 0.756E-02 0.103E+01 -.419E-03 0.921E-04 -.439E-03 -.242E+02 0.192E+02 -.262E+04 0.242E+02 -.193E+02 0.262E+04 -.457E-01 0.212E-01 0.992E+00 -.473E-03 -.310E-03 -.693E-03 -.769E+02 0.243E+02 -.253E+04 0.772E+02 -.242E+02 0.253E+04 -.392E+00 -.123E+00 0.126E+01 -.424E-03 -.853E-04 -.105E-02 -.135E+02 -.237E+02 -.263E+04 0.135E+02 0.236E+02 0.263E+04 0.730E-02 0.595E-01 0.918E+00 0.324E-03 -.787E-04 -.116E-02 -.502E+02 -.811E+02 -.251E+04 0.503E+02 0.810E+02 0.251E+04 -.149E+00 0.108E+00 0.676E-01 0.234E-03 0.132E-03 -.142E-02 -.506E+01 -.546E+02 -.261E+04 0.515E+01 0.547E+02 0.261E+04 -.123E+00 -.892E-01 0.903E+00 0.881E-04 -.663E-04 -.115E-02 -.339E+02 -.295E+02 -.261E+04 0.339E+02 0.295E+02 0.261E+04 0.249E-01 0.275E-02 0.926E+00 -.269E-03 0.517E-03 -.936E-03 -.134E+02 0.509E+02 -.270E+03 0.141E+02 -.509E+02 0.270E+03 -.405E-01 0.281E+00 0.961E-01 0.742E-06 -.219E-04 -.163E-04 -.403E+02 -.592E+02 -.214E+03 0.444E+02 0.645E+02 0.203E+03 -.239E+01 -.426E+01 0.804E+01 0.119E-04 -.553E-05 0.559E-06 -.452E+02 0.434E+02 -.315E+03 0.630E+02 -.521E+02 0.321E+03 -.108E+02 0.506E+01 -.358E+01 0.269E-04 -.167E-04 0.230E-04 0.213E+02 -.111E+03 -.331E+03 -.209E+02 0.137E+03 0.338E+03 -.471E+00 -.134E+02 -.361E+01 0.690E-05 0.180E-04 0.253E-04 -.104E+03 -.142E+03 -.144E+04 0.983E+02 0.143E+03 0.141E+04 0.853E+01 0.576E+01 0.269E+01 0.657E-04 -.173E-04 -.440E-04 0.204E+03 0.211E+02 -.182E+04 -.250E+03 -.546E+02 0.179E+04 0.385E+02 0.250E+02 0.199E+02 0.745E-04 -.158E-04 0.258E-03 -.389E+03 0.209E+03 -.167E+04 0.434E+03 -.231E+03 0.166E+04 -.369E+02 0.137E+02 0.118E+02 0.705E-04 -.398E-04 -.127E-04 0.417E+03 -.196E+03 -.177E+04 -.591E+03 0.297E+03 0.176E+04 0.712E+02 -.479E+02 0.152E+02 -.171E-04 -.348E-06 0.329E-04 -.188E+03 0.244E+03 -.193E+04 0.206E+03 -.252E+03 0.194E+04 0.716E+02 -.445E+02 0.503E+01 0.128E-04 -.345E-04 0.404E-04 ----------------------------------------------------------------------------------------------- -.139E+03 0.599E+02 -.580E+02 -.199E-12 0.568E-13 0.159E-10 0.139E+03 -.599E+02 0.581E+02 0.222E-03 -.136E-03 -.767E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01204 6.36826 0.04511 -0.000688 0.011042 -0.241016 9.62618 8.76865 0.04511 -0.000182 0.001183 -0.256440 8.24032 6.36826 0.04511 0.006066 0.005846 -0.230315 6.85446 8.76865 0.04511 0.003240 0.012407 -0.260042 12.39790 3.96788 0.04511 -0.006220 -0.005751 -0.240366 11.01204 1.56749 0.04511 0.001399 0.002183 -0.250387 9.62618 3.96788 0.04511 0.005850 0.004613 -0.258432 2.69687 1.56749 0.04511 -0.011150 0.005025 -0.253327 15.16963 8.76865 0.04511 0.001009 0.014599 -0.236980 13.78377 6.36826 0.04511 -0.005769 0.009332 -0.245803 12.39790 8.76865 0.04511 -0.007343 0.001460 -0.242549 5.46859 6.36826 0.04511 -0.002457 0.006230 -0.239433 8.24032 1.56749 0.04511 0.006131 -0.004136 -0.252212 6.85446 3.96788 0.04511 0.008918 0.001105 -0.233822 5.46859 1.56749 0.04511 0.001729 -0.000061 -0.234296 4.08273 3.96788 0.04511 -0.004509 0.001273 -0.243716 12.39787 7.16837 2.30819 0.003522 -0.021176 0.234516 11.01201 4.76799 2.30819 0.004479 -0.010799 0.214856 9.62615 7.16837 2.30819 0.002357 -0.007010 0.266593 13.78373 4.76799 2.30819 0.059892 0.003214 0.304240 11.01201 9.56875 2.30819 -0.006822 -0.008603 0.240657 4.08270 2.36760 2.30819 0.017310 0.034313 0.283809 8.24028 9.56875 2.30819 0.014092 -0.002576 0.197405 12.39787 2.36760 2.30819 0.057050 0.041658 0.285161 8.24028 4.76799 2.30819 -0.029776 -0.002426 0.265563 6.85442 7.16837 2.30819 -0.016417 -0.030725 0.271000 5.46856 4.76799 2.30819 -0.034304 -0.000831 0.336433 15.16960 7.16837 2.30819 0.007220 -0.076621 0.284709 9.62615 2.36760 2.30819 -0.010279 0.003109 0.221805 13.78373 9.56875 2.30819 0.004597 -0.008478 0.231433 6.85442 2.36760 2.30819 -0.040309 0.026979 0.277734 16.55546 9.56875 2.30819 -0.007743 -0.055299 0.257664 5.46706 3.16402 4.58019 -0.009377 0.004780 -0.045429 4.08654 5.56012 4.58512 -0.041946 0.008110 -0.141232 2.70201 3.16448 4.57679 0.031844 -0.004964 0.042587 12.39605 5.55970 4.56440 0.013106 0.004495 0.019865 6.85742 0.76248 4.56392 -0.003108 0.008732 0.036317 11.01202 7.96098 4.56583 -0.006892 0.006472 0.024172 4.08154 0.75955 4.56475 0.004254 -0.002885 0.014550 13.78400 7.96343 4.56276 0.002790 -0.006225 0.023198 9.62520 5.55911 4.56683 -0.000082 -0.019377 0.047017 8.24158 3.16183 4.56385 0.035894 -0.017364 -0.041627 6.85282 5.56439 4.57757 0.017293 -0.039802 -0.001780 11.01258 3.15866 4.56415 -0.017271 0.025514 0.053939 8.23902 7.96163 4.56578 0.004162 0.033846 0.003745 1.30796 0.76206 4.56159 0.017515 -0.005845 0.041392 5.46690 7.96022 4.56983 0.020773 -0.018297 0.061669 9.62762 0.76301 4.56568 -0.024228 0.003140 0.048994 6.87419 3.94364 6.86285 0.058745 -0.062721 0.176303 5.47142 1.53566 6.86366 -0.036129 0.081051 0.023352 4.07377 3.94126 6.89479 -0.067723 0.006867 -0.368136 8.24244 1.54748 6.87432 0.000531 0.117503 0.202064 5.46882 6.37009 6.88175 0.158961 0.093579 -0.479251 15.16254 8.76526 6.86522 0.043913 -0.071353 0.032002 13.76410 6.36396 6.86020 0.005810 0.002719 -0.117138 12.39501 8.75448 6.87006 -0.007047 -0.012715 -0.030763 2.69077 1.54013 6.86468 0.028066 0.052331 0.015539 12.38457 3.95247 6.86703 0.079040 0.009240 0.008822 11.01226 1.55257 6.87325 0.006734 -0.011137 -0.046903 9.63454 3.95187 6.87775 -0.126959 -0.022434 0.174468 9.62644 8.75040 6.87078 -0.001309 -0.008982 -0.020733 8.25647 6.35750 6.87909 -0.102342 -0.010746 0.032307 6.86080 8.76025 6.86756 -0.030915 -0.051925 0.003699 11.01002 6.35402 6.87360 0.003579 0.013260 -0.030083 8.10826 3.29663 9.32708 0.614791 0.323209 -0.455745 7.86850 5.30779 9.17078 1.659084 1.060545 -2.425493 5.46793 4.74805 9.40878 7.003514 -3.595560 2.108317 4.75566 5.88477 9.37378 -0.053194 12.000215 3.140806 7.59979 4.89103 9.95486 3.080401 7.135952 -25.065697 4.71408 5.08485 9.15560 -7.344842 -8.434889 -4.732468 8.72196 3.88319 10.94825 8.201998 -8.217769 5.225448 6.58277 4.94859 11.16902 -102.374851 52.986246 6.863275 7.45431 4.43679 11.24120 89.134521 -53.313894 15.324189 ----------------------------------------------------------------------------------- total drift: 0.000043 -0.000005 0.003910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -425.6029128886 eV energy without entropy= -425.6017803999 energy(sigma->0) = -425.60253539 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.218 7.203 7.798 2 0.377 0.218 7.204 7.799 3 0.376 0.218 7.203 7.798 4 0.377 0.218 7.204 7.799 5 0.377 0.218 7.203 7.798 6 0.377 0.218 7.205 7.799 7 0.377 0.218 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.377 0.218 7.204 7.798 10 0.377 0.218 7.203 7.798 11 0.377 0.218 7.203 7.798 12 0.377 0.218 7.203 7.798 13 0.377 0.218 7.204 7.799 14 0.377 0.218 7.203 7.798 15 0.377 0.218 7.204 7.798 16 0.377 0.218 7.203 7.798 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.276 7.200 7.841 21 0.367 0.277 7.198 7.843 22 0.367 0.276 7.199 7.841 23 0.367 0.277 7.199 7.843 24 0.367 0.277 7.197 7.842 25 0.367 0.276 7.199 7.842 26 0.367 0.276 7.199 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.200 7.842 29 0.367 0.277 7.198 7.842 30 0.367 0.277 7.198 7.842 31 0.367 0.276 7.199 7.842 32 0.367 0.278 7.197 7.842 33 0.364 0.272 7.195 7.832 34 0.364 0.270 7.200 7.834 35 0.365 0.273 7.192 7.830 36 0.365 0.273 7.197 7.835 37 0.365 0.272 7.197 7.835 38 0.365 0.272 7.197 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.835 41 0.365 0.272 7.198 7.835 42 0.366 0.272 7.199 7.837 43 0.365 0.272 7.197 7.833 44 0.365 0.273 7.197 7.835 45 0.365 0.271 7.200 7.836 46 0.366 0.273 7.197 7.836 47 0.365 0.273 7.193 7.832 48 0.366 0.273 7.197 7.836 49 0.371 0.216 7.214 7.801 50 0.375 0.214 7.206 7.794 51 0.357 0.208 7.215 7.779 52 0.371 0.216 7.201 7.789 53 0.365 0.212 7.222 7.799 54 0.376 0.215 7.203 7.794 55 0.376 0.212 7.211 7.799 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.203 7.792 60 0.371 0.217 7.201 7.789 61 0.377 0.216 7.201 7.793 62 0.380 0.218 7.210 7.808 63 0.375 0.215 7.202 7.792 64 0.376 0.216 7.201 7.793 65 0.690 0.080 0.029 0.799 66 1.173 0.768 0.406 2.346 67 1.334 0.861 0.482 2.677 68 1.378 0.919 0.512 2.809 69 0.149 0.694 0.000 0.843 70 0.145 0.672 0.000 0.817 71 0.158 0.634 0.000 0.792 72 0.165 0.773 0.001 0.939 73 0.513 0.924 0.434 1.871 -------------------------------------------------- tot 29.42 22.03 462.75 514.19 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): 6459.276 User time (sec): 5110.720 System time (sec): 1348.556 Elapsed time (sec): 6463.416 Maximum memory used (kb): 212408. Average memory used (kb): N/A Minor page faults: 530280 Major page faults: 7 Voluntary context switches: 3773