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 2024.09.18 07:20:15 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 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 11 2.77 5 2.77 2 2.77 17 2.79 19 2.79 18 2.79 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.79 21 2.79 3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.79 26 2.80 4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.79 32 2.79 26 2.80 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.79 18 2.79 20 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.79 32 2.80 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.79 25 2.80 8 0.158 0.161 0.002- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.79 23 2.79 22 2.80 9 0.908 0.911 0.002- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.79 28 2.80 11 0.658 0.911 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 9 2.77 13 2.77 30 2.79 17 2.79 21 2.79 12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.79 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 15 2.77 7 2.77 12 2.77 16 2.77 31 2.79 25 2.79 27 2.80 15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.79 21 2.79 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.79 27 2.80 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.77 10 2.79 11 2.79 1 2.79 18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.78 25 2.78 7 2.79 5 2.79 1 2.79 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77 18 2.77 3 2.79 2 2.79 1 2.79 20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.78 16 2.79 10 2.79 5 2.80 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.76 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77 31 2.77 11 2.79 15 2.79 2 2.79 22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 20 2.77 21 2.77 24 2.77 23 2.77 15 2.79 16 2.79 8 2.80 23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.79 24 0.991 0.244 0.081- 35 2.76 46 2.76 44 2.76 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 8 2.79 6 2.79 5 2.79 25 0.491 0.494 0.081- 41 2.75 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 43 2.78 18 2.78 14 2.79 3 2.79 7 2.80 26 0.241 0.744 0.081- 45 2.75 28 2.77 27 2.77 25 2.77 47 2.77 32 2.77 43 2.77 19 2.77 23 2.78 12 2.79 3 2.80 4 2.80 27 0.241 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 20 2.77 25 2.77 43 2.77 22 2.77 31 2.77 16 2.80 14 2.80 12 2.80 28 0.992 0.744 0.081- 40 2.76 34 2.77 26 2.77 27 2.77 20 2.77 32 2.77 47 2.77 17 2.77 30 2.78 12 2.79 10 2.80 9 2.80 29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 30 2.77 24 2.77 25 2.77 32 2.78 13 2.79 7 2.79 6 2.79 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 11 2.79 9 2.79 13 2.79 31 0.491 0.244 0.081- 37 2.76 42 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 15 2.79 14 2.79 13 2.80 32 0.992 0.994 0.081- 46 2.75 48 2.75 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.79 4 2.79 6 2.80 33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78 35 2.78 51 2.78 49 2.80 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 43 2.76 28 2.77 33 2.77 35 2.77 40 2.77 36 2.78 55 2.79 51 2.80 53 2.82 35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 44 2.77 46 2.77 51 2.78 33 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78 40 2.78 55 2.78 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.76 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77 36 2.78 55 2.79 54 2.79 56 2.80 41 0.575 0.576 0.158- 25 2.75 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 38 2.77 45 2.78 43 2.78 62 2.80 64 2.80 60 2.83 42 0.575 0.327 0.159- 29 2.76 25 2.76 31 2.76 41 2.76 33 2.77 44 2.77 48 2.77 37 2.77 43 2.77 49 2.80 52 2.81 60 2.82 43 0.324 0.577 0.159- 47 2.75 34 2.76 33 2.77 27 2.77 45 2.77 42 2.77 26 2.77 25 2.78 41 2.78 62 2.80 49 2.81 53 2.82 44 0.825 0.327 0.158- 29 2.76 24 2.76 48 2.77 18 2.77 41 2.77 36 2.77 42 2.77 46 2.77 35 2.77 58 2.79 59 2.81 60 2.82 45 0.325 0.827 0.158- 26 2.75 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 35 2.77 39 2.77 47 2.78 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 46 2.78 32 2.79 48 2.79 54 2.79 63 2.79 53 2.82 48 0.825 0.077 0.158- 32 2.75 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.80 53 2.80 33 2.80 51 2.80 43 2.81 50 0.409 0.158 0.237- 56 2.76 61 2.77 51 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80 33 2.80 51 0.159 0.407 0.237- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.78 53 2.79 49 2.80 34 2.80 55 2.80 52 0.659 0.159 0.238- 54 2.75 49 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.659 0.239- 68 2.53 67 2.77 55 2.79 51 2.79 54 2.79 49 2.80 63 2.80 62 2.81 34 2.82 43 2.82 47 2.82 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 53 2.79 40 2.79 63 2.79 48 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 40 2.79 34 2.79 51 2.80 56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.159 0.159 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.80 48 2.80 44 2.81 60 0.659 0.409 0.238- 65 2.56 49 2.76 58 2.76 59 2.77 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80 53 2.81 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 53 2.80 46 2.80 64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.624 0.338 0.319- 71 0.94 66 2.40 60 2.56 66 0.461 0.582 0.311- 69 1.10 62 2.25 65 2.40 67 0.246 0.535 0.325- 70 1.07 72 1.47 68 1.56 53 2.77 68 0.145 0.695 0.325- 70 0.97 67 1.56 53 2.53 69 0.459 0.594 0.348- 66 1.10 70 0.145 0.613 0.313- 68 0.97 67 1.07 71 0.633 0.340 0.351- 65 0.94 72 0.365 0.434 0.352- 67 1.47 73 0.474 0.457 0.371- 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 : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.657975120 0.660817020 0.002151210 0.407967090 0.910895190 0.002149700 0.408046370 0.660839800 0.002237420 0.157989750 0.910915570 0.002234800 0.907927170 0.410776790 0.002149530 0.907943060 0.160933680 0.002124830 0.658108620 0.410796470 0.002159130 0.157924600 0.160845030 0.002110320 0.907931850 0.910910920 0.002232280 0.907899990 0.660829860 0.002216100 0.657924320 0.910830490 0.002212760 0.157994070 0.660855650 0.002178770 0.658035410 0.160843000 0.002155120 0.408071550 0.410789820 0.002244860 0.407959650 0.160805650 0.002222200 0.157966950 0.410736310 0.002219350 0.741317420 0.744123030 0.080947460 0.741368000 0.494024290 0.080945690 0.491163060 0.744335260 0.080913300 0.991589700 0.494187830 0.080949630 0.491309310 0.994064530 0.080982570 0.241501780 0.244179070 0.080983900 0.241414360 0.994103210 0.080861840 0.991458480 0.244033060 0.080881520 0.490853160 0.494284290 0.081101890 0.241232480 0.743719470 0.081172230 0.241212970 0.494233070 0.081188700 0.991722150 0.743751630 0.081114720 0.741245990 0.244138600 0.080965060 0.741309120 0.993953170 0.080948500 0.491080500 0.244179080 0.081005490 0.991618760 0.993574600 0.081063780 0.325209400 0.326942650 0.158752490 0.075051000 0.576743910 0.158679530 0.074819270 0.326802010 0.158239170 0.824943230 0.576227400 0.158216680 0.575050400 0.076954080 0.158363750 0.574870390 0.826446780 0.158365130 0.324724260 0.076775330 0.158299630 0.824680530 0.826929750 0.158346000 0.575048360 0.576237340 0.158403440 0.574745300 0.327200250 0.158506650 0.324246210 0.577053800 0.159180310 0.824808730 0.326567360 0.158476190 0.324830280 0.826778900 0.158356670 0.074540490 0.076785720 0.158244940 0.075693510 0.825299090 0.159195420 0.824847930 0.077119280 0.158213910 0.410812890 0.407249420 0.238008580 0.408931680 0.158228590 0.237498400 0.158516440 0.406679980 0.237052840 0.658690230 0.158875040 0.237834000 0.157643650 0.658510100 0.238962980 0.906670300 0.910922630 0.237276280 0.905897650 0.659654980 0.236944550 0.657906480 0.909359750 0.237538840 0.158590930 0.158720350 0.237477920 0.908235790 0.408771710 0.237517060 0.908662600 0.159149100 0.237654010 0.659138690 0.408535600 0.238494790 0.408657060 0.908933050 0.237553160 0.410199350 0.659378760 0.237785240 0.158941400 0.910215360 0.237511860 0.658531330 0.658987180 0.237650560 0.623790090 0.338345550 0.319073830 0.461098700 0.582080070 0.310607490 0.245658390 0.534779020 0.324683860 0.145225870 0.695101880 0.325279870 0.459136470 0.594298870 0.348344750 0.144940910 0.613397810 0.313395350 0.633203970 0.339661600 0.351101620 0.365441130 0.434185480 0.352343960 0.474470120 0.457128430 0.371325010 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) 0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716668 0.034716668 0.034420548 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 = 0.985184 1.861727 13.205632 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 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 0.01735834 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) 0.65797512 0.66081702 0.00215121 0.40796709 0.91089519 0.00214970 0.40804637 0.66083980 0.00223742 0.15798975 0.91091557 0.00223480 0.90792717 0.41077679 0.00214953 0.90794306 0.16093368 0.00212483 0.65810862 0.41079647 0.00215913 0.15792460 0.16084503 0.00211032 0.90793185 0.91091092 0.00223228 0.90789999 0.66082986 0.00221610 0.65792432 0.91083049 0.00221276 0.15799407 0.66085565 0.00217877 0.65803541 0.16084300 0.00215512 0.40807155 0.41078982 0.00224486 0.40795965 0.16080565 0.00222220 0.15796695 0.41073631 0.00221935 0.74131742 0.74412303 0.08094746 0.74136800 0.49402429 0.08094569 0.49116306 0.74433526 0.08091330 0.99158970 0.49418783 0.08094963 0.49130931 0.99406453 0.08098257 0.24150178 0.24417907 0.08098390 0.24141436 0.99410321 0.08086184 0.99145848 0.24403306 0.08088152 0.49085316 0.49428429 0.08110189 0.24123248 0.74371947 0.08117223 0.24121297 0.49423307 0.08118870 0.99172215 0.74375163 0.08111472 0.74124599 0.24413860 0.08096506 0.74130912 0.99395317 0.08094850 0.49108050 0.24417908 0.08100549 0.99161876 0.99357460 0.08106378 0.32520940 0.32694265 0.15875249 0.07505100 0.57674391 0.15867953 0.07481927 0.32680201 0.15823917 0.82494323 0.57622740 0.15821668 0.57505040 0.07695408 0.15836375 0.57487039 0.82644678 0.15836513 0.32472426 0.07677533 0.15829963 0.82468053 0.82692975 0.15834600 0.57504836 0.57623734 0.15840344 0.57474530 0.32720025 0.15850665 0.32424621 0.57705380 0.15918031 0.82480873 0.32656736 0.15847619 0.32483028 0.82677890 0.15835667 0.07454049 0.07678572 0.15824494 0.07569351 0.82529909 0.15919542 0.82484793 0.07711928 0.15821391 0.41081289 0.40724942 0.23800858 0.40893168 0.15822859 0.23749840 0.15851644 0.40667998 0.23705284 0.65869023 0.15887504 0.23783400 0.15764365 0.65851010 0.23896298 0.90667030 0.91092263 0.23727628 0.90589765 0.65965498 0.23694455 0.65790648 0.90935975 0.23753884 0.15859093 0.15872035 0.23747792 0.90823579 0.40877171 0.23751706 0.90866260 0.15914910 0.23765401 0.65913869 0.40853560 0.23849479 0.40865706 0.90893305 0.23755316 0.41019935 0.65937876 0.23778524 0.15894140 0.91021536 0.23751186 0.65853133 0.65898718 0.23765056 0.62379009 0.33834555 0.31907383 0.46109870 0.58208007 0.31060749 0.24565839 0.53477902 0.32468386 0.14522587 0.69510188 0.32527987 0.45913647 0.59429887 0.34834475 0.14494091 0.61339781 0.31339535 0.63320397 0.33966160 0.35110162 0.36544113 0.43418548 0.35234396 0.47447012 0.45712843 0.37132501 position of ions in cartesian coordinates (Angst): 10.95810848 6.34485837 0.06249784 9.57259035 8.74599291 0.06245397 8.18730011 6.34507710 0.06500245 6.80122997 8.74618859 0.06492633 12.34321629 3.94408812 0.06244903 10.95840001 1.54521051 0.06173144 9.57361251 3.94427707 0.06272794 2.64253015 1.54435934 0.06130989 15.11573603 8.74614395 0.06485312 13.72907129 6.34498166 0.06438305 12.34348210 8.74537169 0.06428602 5.41508354 6.34522928 0.06329853 8.18719662 1.54433985 0.06261144 6.80144006 3.94421322 0.06521860 5.41442503 1.54398123 0.06456027 4.02825915 3.94369945 0.06447747 12.34391868 7.14472402 2.35171906 10.95806994 4.74339198 2.35166764 9.57165920 7.14676176 2.35072663 13.73315907 4.74496222 2.35178210 10.95764204 9.54454632 2.35273909 4.03109982 2.34449412 2.35277773 8.18729655 9.54491771 2.34923159 12.34498413 2.34309220 2.34980334 8.18207866 4.74588838 2.35620563 6.79729066 7.14084923 2.35824917 5.41405932 4.74539659 2.35872767 15.11807163 7.14115801 2.35657837 9.57148874 2.34410554 2.35223038 13.72874721 9.54347709 2.35174928 6.79815378 2.34449421 2.35340497 16.50180616 9.53984224 2.35509844 5.41795335 3.13915161 4.61214295 4.02923305 5.53762739 4.61002328 2.64112380 3.13780125 4.59722976 12.34034873 5.53266810 4.59657637 6.80211633 0.73887737 4.60084911 10.95489485 7.93515847 4.60088920 4.02578496 0.73716109 4.59898627 13.72719181 7.93979572 4.60033343 9.56984481 5.53276354 4.60200220 8.18596050 3.14162496 4.60500070 6.79375287 5.54060281 4.62457215 10.95487994 3.13554825 4.60411577 8.18456666 7.93834733 4.60064342 1.25208053 0.73726085 4.59739739 5.41420936 7.92413888 4.62501113 9.57251193 0.74046354 4.59649590 6.81220700 3.91021995 6.91472363 5.41091603 1.51923750 6.89990167 4.01186524 3.90475245 6.88695707 8.18354725 1.52544441 6.90965166 5.39819604 6.32270840 6.94245125 15.10181427 8.74625638 6.89344855 13.70035867 6.33370101 6.88381099 12.33513133 8.73125033 6.90107655 2.63813963 1.52395915 6.89930667 12.33552287 3.92483627 6.90044379 10.95648475 1.52807581 6.90442251 9.57249977 3.92256925 6.92884920 9.56936296 8.72715336 6.90149258 8.20307078 6.33104887 6.90823506 6.80789924 8.73946550 6.90029271 10.95413150 6.32728910 6.90432228 8.79149850 3.24863696 9.26986477 8.33888539 5.58886272 9.02389716 5.68810963 5.13469999 9.43284968 5.46336602 6.67404569 9.45016521 8.38486463 5.70618197 10.12025564 5.00728439 5.88956112 9.10489123 8.90316469 3.26127306 10.20034936 6.45849357 4.16884750 10.23644234 7.79446996 4.38913505 10.78788765 -------------------------------------------------------------------------------------------------------- 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 4536 (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 : 9000 total energy-change (2. order) : 0.4236631E+04 (-0.2539665E+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 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14247.277496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003767 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64861658 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -408050.76413476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76984183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00294977 eigenvalues EBANDS = 2477.54979480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.63080699 eV energy without entropy = 4236.63375677 energy(sigma->0) = 4236.63179025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4339543E+04 (-0.3935429E+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 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14247.277496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003767 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64861658 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -408050.76413476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76984183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00245384 eigenvalues EBANDS = -1861.99386684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.91235871 eV energy without entropy = -102.90990487 energy(sigma->0) = -102.91154076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3232964E+03 (-0.3026275E+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 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14247.277496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003767 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64861658 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -408050.76413476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76984183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01028279 eigenvalues EBANDS = -2185.30296460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.20871984 eV energy without entropy = -426.21900263 energy(sigma->0) = -426.21214744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.8602881E+01 (-0.8489750E+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 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14247.277496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003767 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64861658 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -408050.76413476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76984183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01488982 eigenvalues EBANDS = -2193.91045238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81160059 eV energy without entropy = -434.82649041 energy(sigma->0) = -434.81656387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.2903386E+00 (-0.2894426E+00) number of electron 674.0000009 magnetization 69.7948152 augmentation part 188.6610932 magnetization 54.5495523 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14247.277496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99991E+01 rms(broyden)= 0.99987E+01 rms(prec ) = 0.10066E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64861658 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -408050.76413476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76984183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01497520 eigenvalues EBANDS = -2194.20087635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10193918 eV energy without entropy = -435.11691438 energy(sigma->0) = -435.10693091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9711 total energy-change (2. order) : 0.5579594E+02 (-0.1132287E+02) number of electron 674.0000010 magnetization 66.4178859 augmentation part 198.4947683 magnetization 48.3484945 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.078627 electrons x Angstroem Tr[quadrupol] -14238.360405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 2.026531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67937E+01 rms(broyden)= 0.67935E+01 rms(prec ) = 0.69894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 1.0593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67873347 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407318.06840365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.85327821 PAW double counting = 52116.68583692 -50408.10608686 entropy T*S EENTRO = 0.00469636 eigenvalues EBANDS = -2789.93176878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.30599972 eV energy without entropy = -379.31069607 energy(sigma->0) = -379.30756517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10014 total energy-change (2. order) :-0.1295269E+03 (-0.1687957E+02) number of electron 674.0000010 magnetization 63.4382272 augmentation part 194.3654919 magnetization 52.5933100 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.632383 electrons x Angstroem Tr[quadrupol] -14259.193615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.077956 eV added-field ion interaction -56.684232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91662E+01 rms(broyden)= 0.91659E+01 rms(prec ) = 0.10405E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8698 1.3910 0.3487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.89019530 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -408120.94583007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.64564334 PAW double counting = 57308.25790798 -55645.79039297 entropy T*S EENTRO = 0.01035297 eigenvalues EBANDS = -1998.47853618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -508.83294501 eV energy without entropy = -508.84329798 energy(sigma->0) = -508.83639600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10058 total energy-change (2. order) : 0.8793754E+02 (-0.6903075E+01) number of electron 674.0000010 magnetization 61.9482583 augmentation part 200.1482031 magnetization 48.7644597 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.396088 electrons x Angstroem Tr[quadrupol] -14253.151236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057020 eV added-field ion interaction 35.982741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55651E+01 rms(broyden)= 0.55649E+01 rms(prec ) = 0.70090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8458 1.7280 0.5343 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.57810354 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407605.75100848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.52521907 PAW double counting = 60384.21486177 -58755.10180719 entropy T*S EENTRO = -0.01824522 eigenvalues EBANDS = -2489.92024245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.89540434 eV energy without entropy = -420.87715912 energy(sigma->0) = -420.88932260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.5963753E+02 (-0.4556431E+01) number of electron 674.0000010 magnetization 59.5858240 augmentation part 198.7929905 magnetization 47.0762409 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -2.741094 electrons x Angstroem Tr[quadrupol] -14244.490721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.219812 eV added-field ion interaction -13.400108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79727E+01 rms(broyden)= 0.79724E+01 rms(prec ) = 0.11130E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8331 2.1754 0.7300 0.3054 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.03246297 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407420.75754366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.14355208 PAW double counting = 61241.13305955 -59619.47514591 entropy T*S EENTRO = -0.01354940 eigenvalues EBANDS = -2677.17347977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -480.53292953 eV energy without entropy = -480.51938012 energy(sigma->0) = -480.52841306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10489 total energy-change (2. order) : 0.8659102E+02 (-0.4472122E+01) number of electron 674.0000010 magnetization 57.7357311 augmentation part 201.4920159 magnetization 40.1139363 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.988285 electrons x Angstroem Tr[quadrupol] -14251.633402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028574 eV added-field ion interaction 1.882657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43292E+01 rms(broyden)= 0.43289E+01 rms(prec ) = 0.49271E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 2.3119 0.7471 0.3573 0.2565 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50646679 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407590.30628987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.22574187 PAW double counting = 62377.05314416 -60765.84509869 entropy T*S EENTRO = -0.00113488 eigenvalues EBANDS = -2429.15245441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.94191040 eV energy without entropy = -393.94077553 energy(sigma->0) = -393.94153211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9641 total energy-change (2. order) : 0.1892703E+02 (-0.8024444E+00) number of electron 674.0000010 magnetization 56.8964650 augmentation part 201.3970344 magnetization 41.1457621 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.174467 electrons x Angstroem Tr[quadrupol] -14251.690195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000890 eV added-field ion interaction -1.229274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23114E+01 rms(broyden)= 0.23113E+01 rms(prec ) = 0.25044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 2.0522 0.7456 0.7456 0.3023 0.3023 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42221849 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407623.85324286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.74371771 PAW double counting = 62862.39110636 -61254.08921225 entropy T*S EENTRO = 0.00653263 eigenvalues EBANDS = -2370.21371575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.01488105 eV energy without entropy = -375.02141368 energy(sigma->0) = -375.01705859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.1151810E+01 (-0.5822047E+00) number of electron 674.0000010 magnetization 55.9418021 augmentation part 201.1219206 magnetization 40.5187500 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.065510 electrons x Angstroem Tr[quadrupol] -14250.294778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction -0.657030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19297E+01 rms(broyden)= 0.19296E+01 rms(prec ) = 0.21418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6699 1.9367 0.8470 0.8470 0.4165 0.2681 0.2681 0.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99522803 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407602.16629115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.80576365 PAW double counting = 62212.42901289 -60595.64949800 entropy T*S EENTRO = -0.00647260 eigenvalues EBANDS = -2401.15214867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.16669122 eV energy without entropy = -376.16021862 energy(sigma->0) = -376.16453369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) :-0.5479951E+00 (-0.2182785E+00) number of electron 674.0000010 magnetization 54.5716431 augmentation part 200.9337637 magnetization 38.8261585 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.048393 electrons x Angstroem Tr[quadrupol] -14250.357744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -0.092188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12447E+01 rms(broyden)= 0.12446E+01 rms(prec ) = 0.12931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 1.9718 0.8982 0.8982 0.6567 0.2945 0.2945 0.1059 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56012716 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407608.47386856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.13125344 PAW double counting = 62044.40825572 -60424.98097250 entropy T*S EENTRO = -0.00924323 eigenvalues EBANDS = -2396.92795294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.71468627 eV energy without entropy = -376.70544305 energy(sigma->0) = -376.71160520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) :-0.3413741E+01 (-0.9855279E-01) number of electron 674.0000010 magnetization 51.8742208 augmentation part 200.7746833 magnetization 35.9165305 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.146092 electrons x Angstroem Tr[quadrupol] -14251.136716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000624 eV added-field ion interaction 0.157582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11008E+01 rms(broyden)= 0.11007E+01 rms(prec ) = 0.11598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 2.0096 1.0764 1.0764 0.6898 0.1060 0.3011 0.3011 0.2973 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80934060 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407640.61237723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.32900073 PAW double counting = 62119.24914401 -60499.88822816 entropy T*S EENTRO = -0.00824688 eigenvalues EBANDS = -2365.58477543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.12842774 eV energy without entropy = -380.12018086 energy(sigma->0) = -380.12567878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.5254240E+01 (-0.1371484E+00) number of electron 674.0000010 magnetization 49.0769236 augmentation part 200.5135872 magnetization 32.9465427 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.235685 electrons x Angstroem Tr[quadrupol] -14252.671978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001625 eV added-field ion interaction -0.448973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11048E+01 rms(broyden)= 0.11047E+01 rms(prec ) = 0.12554E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 1.9791 1.2846 1.2846 0.6410 0.6410 0.1060 0.2822 0.2822 0.3154 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20178522 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407699.32870222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41911943 PAW double counting = 62173.70635625 -60553.62179657 entropy T*S EENTRO = -0.00397716 eigenvalues EBANDS = -2309.33316741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38266784 eV energy without entropy = -385.37869068 energy(sigma->0) = -385.38134212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) :-0.4687972E+01 (-0.2062710E+00) number of electron 674.0000010 magnetization 46.3705469 augmentation part 200.1741920 magnetization 31.4267320 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.148764 electrons x Angstroem Tr[quadrupol] -14253.701233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000647 eV added-field ion interaction -0.283391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84783E+00 rms(broyden)= 0.84780E+00 rms(prec ) = 0.89506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 1.8443 1.4679 1.4679 0.9288 0.5569 0.5569 0.1060 0.2923 0.2923 0.2382 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36834490 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407739.42676208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.93380458 PAW double counting = 62038.67189202 -60416.15459208 entropy T*S EENTRO = -0.00171895 eigenvalues EBANDS = -2274.03932292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.07063989 eV energy without entropy = -390.06892095 energy(sigma->0) = -390.07006691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.4360351E+01 (-0.1059957E+00) number of electron 674.0000010 magnetization 44.9859206 augmentation part 200.0629364 magnetization 30.6222676 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.093974 electrons x Angstroem Tr[quadrupol] -14254.135703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction -3.543598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71324E+00 rms(broyden)= 0.71321E+00 rms(prec ) = 0.75062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.7620 1.4172 1.4172 1.1562 0.5598 0.5598 0.1060 0.2946 0.2946 0.3085 0.2437 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10852700 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407760.37267355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.97947386 PAW double counting = 61931.50140599 -60307.65549733 entropy T*S EENTRO = -0.00381296 eigenvalues EBANDS = -2252.56612844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.43099083 eV energy without entropy = -394.42717787 energy(sigma->0) = -394.42971984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) :-0.1244147E+01 (-0.2405541E-01) number of electron 674.0000010 magnetization 42.5414659 augmentation part 200.0361906 magnetization 28.5023487 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.077370 electrons x Angstroem Tr[quadrupol] -14254.572646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction -0.147388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61835E+00 rms(broyden)= 0.61834E+00 rms(prec ) = 0.65049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 1.9607 1.9607 1.0290 1.0290 0.7582 0.7582 0.5254 0.1060 0.2900 0.2900 0.2764 0.2261 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50482043 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407766.06805523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.12883715 PAW double counting = 61933.12327645 -60309.41317296 entropy T*S EENTRO = -0.00654577 eigenvalues EBANDS = -2250.52201277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.67513808 eV energy without entropy = -395.66859231 energy(sigma->0) = -395.67295616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.2457249E+01 (-0.5436301E-01) number of electron 674.0000010 magnetization 37.1020672 augmentation part 200.0657095 magnetization 23.8266963 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.115880 electrons x Angstroem Tr[quadrupol] -14254.873827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction 1.853707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58578E+00 rms(broyden)= 0.58577E+00 rms(prec ) = 0.60338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7856 2.7571 2.1337 1.0723 1.0723 0.7913 0.7913 0.6784 0.1060 0.3333 0.2906 0.2906 0.2589 0.2140 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50569702 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407766.45916260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.40436823 PAW double counting = 61932.88726472 -60309.58033412 entropy T*S EENTRO = -0.01091073 eigenvalues EBANDS = -2252.45702418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.13238706 eV energy without entropy = -398.12147632 energy(sigma->0) = -398.12875014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12882 total energy-change (2. order) :-0.5184321E+01 (-0.2306184E+00) number of electron 674.0000010 magnetization 34.4207817 augmentation part 200.1170135 magnetization 23.3823299 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.159653 electrons x Angstroem Tr[quadrupol] -14255.428939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000746 eV added-field ion interaction 4.459305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56696E+00 rms(broyden)= 0.56694E+00 rms(prec ) = 0.60045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7678 2.8633 2.1587 1.1158 1.1158 0.8217 0.8217 0.6201 0.1060 0.3776 0.2894 0.2894 0.2734 0.2488 0.2142 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.11094288 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407764.47951677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.94551950 PAW double counting = 61863.89162619 -60240.52182606 entropy T*S EENTRO = -0.01923626 eigenvalues EBANDS = -2258.82193190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.31670780 eV energy without entropy = -403.29747153 energy(sigma->0) = -403.31029571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.2337497E+01 (-0.6003496E-01) number of electron 674.0000010 magnetization 29.9966785 augmentation part 200.0813636 magnetization 19.9624108 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.207300 electrons x Angstroem Tr[quadrupol] -14255.146997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001257 eV added-field ion interaction -2.250416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51637E+00 rms(broyden)= 0.51636E+00 rms(prec ) = 0.54835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7948 3.1519 2.1364 1.2410 1.2410 0.8932 0.8932 0.5584 0.4659 0.4659 0.1060 0.2915 0.2915 0.3091 0.2516 0.2121 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40071039 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407760.61593582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.19715386 PAW double counting = 61831.26797145 -60207.77262506 entropy T*S EENTRO = -0.01174344 eigenvalues EBANDS = -2256.69745085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.65420485 eV energy without entropy = -405.64246141 energy(sigma->0) = -405.65029037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12539 total energy-change (2. order) :-0.3284944E+01 (-0.1172044E+00) number of electron 674.0000010 magnetization 23.1157839 augmentation part 200.0172617 magnetization 14.5347949 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.204135 electrons x Angstroem Tr[quadrupol] -14255.118944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001219 eV added-field ion interaction -5.870420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44384E+00 rms(broyden)= 0.44383E+00 rms(prec ) = 0.45867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 5.6689 2.0219 1.5499 1.5499 0.9264 0.9264 0.6898 0.5968 0.5968 0.1060 0.3234 0.2915 0.2915 0.2612 0.2346 0.2067 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78074369 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407752.19928194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.48915868 PAW double counting = 61808.67666422 -60185.42074661 entropy T*S EENTRO = -0.01230343 eigenvalues EBANDS = -2261.83109801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93914877 eV energy without entropy = -408.92684534 energy(sigma->0) = -408.93504763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13595 total energy-change (2. order) :-0.2996252E+01 (-0.1934683E+00) number of electron 674.0000010 magnetization 21.3194737 augmentation part 200.0074301 magnetization 16.2379876 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.166173 electrons x Angstroem Tr[quadrupol] -14255.231039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction -5.274547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63422E+00 rms(broyden)= 0.63420E+00 rms(prec ) = 0.67195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9427 5.9512 2.0250 1.5956 1.5956 0.9322 0.9322 0.6901 0.6100 0.6100 0.1060 0.2917 0.2917 0.3231 0.2652 0.2360 0.2109 0.2065 0.0956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.37702873 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407731.44609986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96350726 PAW double counting = 61784.98498705 -60162.65080425 entropy T*S EENTRO = -0.02496653 eigenvalues EBANDS = -2282.71676785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93540082 eV energy without entropy = -411.91043430 energy(sigma->0) = -411.92707865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.1052312E+01 (-0.1325329E-01) number of electron 674.0000010 magnetization 22.3262718 augmentation part 199.9974857 magnetization 18.1396270 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.170380 electrons x Angstroem Tr[quadrupol] -14255.127126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000849 eV added-field ion interaction -5.916410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57059E+00 rms(broyden)= 0.57059E+00 rms(prec ) = 0.58784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 5.9945 1.9920 1.5392 1.5392 0.9226 0.9226 0.4277 0.7164 0.6014 0.6014 0.1060 0.3268 0.2914 0.2914 0.2678 0.2436 0.2123 0.2062 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73512399 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407723.36841778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85142687 PAW double counting = 61775.92938854 -60153.90706787 entropy T*S EENTRO = -0.01912034 eigenvalues EBANDS = -2289.78676081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98771277 eV energy without entropy = -412.96859243 energy(sigma->0) = -412.98133932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.4647629E-01 (-0.4239627E-02) number of electron 674.0000010 magnetization 23.7649748 augmentation part 200.0120327 magnetization 18.9693901 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.170295 electrons x Angstroem Tr[quadrupol] -14255.232782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000848 eV added-field ion interaction -6.421573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57191E+00 rms(broyden)= 0.57191E+00 rms(prec ) = 0.59523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 5.8650 1.9854 1.5292 1.5292 1.0755 0.9220 0.9220 0.7259 0.6034 0.6034 0.1060 0.3262 0.2911 0.2911 0.2753 0.2365 0.2156 0.2059 0.1932 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22996160 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407729.69904109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91776345 PAW double counting = 61788.79811628 -60166.70515587 entropy T*S EENTRO = -0.02537566 eigenvalues EBANDS = -2283.03521981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.94123648 eV energy without entropy = -412.91586082 energy(sigma->0) = -412.93277793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) : 0.4269720E+00 (-0.4296738E-02) number of electron 674.0000010 magnetization 24.9669325 augmentation part 200.0059777 magnetization 19.3730558 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.172443 electrons x Angstroem Tr[quadrupol] -14255.368419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction -6.502558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54900E+00 rms(broyden)= 0.54900E+00 rms(prec ) = 0.57125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 5.7705 2.1014 2.0024 1.5387 1.5387 0.9208 0.9208 0.7204 0.6010 0.6010 0.1060 0.3355 0.3355 0.3226 0.2917 0.2917 0.2637 0.2443 0.2112 0.2065 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.14895491 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407737.50980166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35849649 PAW double counting = 61805.68737899 -60183.55537388 entropy T*S EENTRO = -0.02973295 eigenvalues EBANDS = -2275.19190102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.51426449 eV energy without entropy = -412.48453154 energy(sigma->0) = -412.50435351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) : 0.1369720E+00 (-0.2150537E-02) number of electron 674.0000010 magnetization 27.5044068 augmentation part 200.0037050 magnetization 21.2110999 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.176917 electrons x Angstroem Tr[quadrupol] -14255.439241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000916 eV added-field ion interaction -6.671272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52824E+00 rms(broyden)= 0.52823E+00 rms(prec ) = 0.54944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 5.9154 3.4912 2.0310 1.5598 1.5598 0.9193 0.9193 0.7019 0.5663 0.5663 0.5381 0.5381 0.1060 0.3238 0.2912 0.2912 0.2666 0.2456 0.2171 0.2058 0.2058 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.98019554 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407742.33941218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53184506 PAW double counting = 61815.43152502 -60193.27469866 entropy T*S EENTRO = -0.02941246 eigenvalues EBANDS = -2270.25504937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37729245 eV energy without entropy = -412.34787998 energy(sigma->0) = -412.36748829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) : 0.2047656E+00 (-0.5107762E-02) number of electron 674.0000010 magnetization 31.7603082 augmentation part 200.0162408 magnetization 23.9731791 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.189786 electrons x Angstroem Tr[quadrupol] -14255.493841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001054 eV added-field ion interaction -7.156538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49194E+00 rms(broyden)= 0.49193E+00 rms(prec ) = 0.51145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 6.4494 5.6226 2.0248 1.6028 1.6028 0.9129 0.9129 0.7756 0.7756 0.6824 0.6048 0.6048 0.1060 0.2911 0.2911 0.3408 0.3118 0.2507 0.2507 0.2106 0.2065 0.1801 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49479120 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407748.09979885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89303454 PAW double counting = 61831.01815231 -60208.87785074 entropy T*S EENTRO = -0.01950380 eigenvalues EBANDS = -2264.15906616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.17252689 eV energy without entropy = -412.15302308 energy(sigma->0) = -412.16602562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14518 total energy-change (2. order) :-0.1949698E+00 (-0.2282963E-01) number of electron 674.0000010 magnetization 37.1035975 augmentation part 200.0813564 magnetization 27.6586718 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.209364 electrons x Angstroem Tr[quadrupol] -14255.233735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001282 eV added-field ion interaction -7.894807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57544E+00 rms(broyden)= 0.57543E+00 rms(prec ) = 0.58846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 7.3771 6.1497 1.9994 1.6285 1.6285 0.9282 0.9282 0.8190 0.8190 0.6583 0.6129 0.6129 0.1060 0.3384 0.2910 0.2910 0.3113 0.2500 0.2500 0.2106 0.2050 0.1906 0.1766 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.75629350 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407739.21141155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17760671 PAW double counting = 61855.73271488 -60234.06458666 entropy T*S EENTRO = -0.01021915 eigenvalues EBANDS = -2272.32560901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36749664 eV energy without entropy = -412.35727750 energy(sigma->0) = -412.36409026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12904 total energy-change (2. order) : 0.5444546E+00 (-0.1075705E-01) number of electron 674.0000010 magnetization 27.4516897 augmentation part 200.0726263 magnetization 17.2399419 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.213924 electrons x Angstroem Tr[quadrupol] -14255.204864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001339 eV added-field ion interaction -8.066753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85898E+00 rms(broyden)= 0.85897E+00 rms(prec ) = 0.86919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 8.1494 3.4914 2.0752 1.5969 1.5969 0.8410 0.9442 0.9442 0.7772 0.7772 0.7488 0.5973 0.5973 0.1060 0.3979 0.2913 0.2913 0.3337 0.2922 0.2538 0.2486 0.2106 0.2067 0.1796 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58429143 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407740.79246675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.17523038 PAW double counting = 61906.11574980 -60284.87652602 entropy T*S EENTRO = 0.00325645 eigenvalues EBANDS = -2270.61029193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.82304202 eV energy without entropy = -411.82629846 energy(sigma->0) = -411.82412750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14976 total energy-change (2. order) :-0.1706137E+01 (-0.4066071E-01) number of electron 674.0000010 magnetization 23.6511209 augmentation part 200.1043194 magnetization 15.3063836 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.198947 electrons x Angstroem Tr[quadrupol] -14254.796550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001158 eV added-field ion interaction -7.501981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47098E+00 rms(broyden)= 0.47097E+00 rms(prec ) = 0.48435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 9.7734 2.1103 2.1103 2.1035 1.6957 1.6957 0.9845 0.9845 0.8788 0.8788 0.6070 0.6070 0.5783 0.5783 0.1060 0.3673 0.2912 0.2912 0.3132 0.2861 0.2501 0.2501 0.2106 0.2067 0.1793 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.14924379 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407715.64953090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86804123 PAW double counting = 61799.14049290 -60177.41359103 entropy T*S EENTRO = -0.01138769 eigenvalues EBANDS = -2296.19016215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52917923 eV energy without entropy = -413.51779154 energy(sigma->0) = -413.52538333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14170 total energy-change (2. order) :-0.7492922E+00 (-0.2096670E-01) number of electron 674.0000010 magnetization 19.9034859 augmentation part 200.0773226 magnetization 12.9117901 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.171071 electrons x Angstroem Tr[quadrupol] -14254.063322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000856 eV added-field ion interaction -6.450839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45911E+00 rms(broyden)= 0.45910E+00 rms(prec ) = 0.47165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1357 11.1549 2.2195 2.2195 2.1065 1.7614 1.7614 1.0211 1.0211 0.8999 0.8999 0.6130 0.6130 0.5507 0.5507 0.4244 0.1060 0.2911 0.2911 0.3179 0.3179 0.2547 0.2547 0.2433 0.2106 0.2067 0.1793 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20068848 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407685.22034896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89133328 PAW double counting = 61761.09050749 -60139.39052213 entropy T*S EENTRO = -0.02316617 eigenvalues EBANDS = -2327.40467802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27847140 eV energy without entropy = -414.25530524 energy(sigma->0) = -414.27074935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13139 total energy-change (2. order) :-0.5360818E+00 (-0.1083170E-01) number of electron 674.0000010 magnetization 14.4868483 augmentation part 200.0617152 magnetization 9.3851497 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.137208 electrons x Angstroem Tr[quadrupol] -14253.345087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -3.945778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49980E+00 rms(broyden)= 0.49979E+00 rms(prec ) = 0.50629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2086 13.7912 2.1385 2.1385 2.1126 1.7960 1.7960 1.1419 1.1419 0.8468 0.8468 0.6318 0.6318 0.5700 0.5700 0.5706 0.1060 0.2911 0.2911 0.3520 0.3235 0.2817 0.2544 0.2478 0.2107 0.2066 0.1793 0.1729 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.70605409 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407655.04000448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02597086 PAW double counting = 61739.64192838 -60118.12859860 entropy T*S EENTRO = -0.02967383 eigenvalues EBANDS = -2359.56794422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81455316 eV energy without entropy = -414.78487933 energy(sigma->0) = -414.80466189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13406 total energy-change (2. order) :-0.7272806E+00 (-0.1397286E-01) number of electron 674.0000010 magnetization 8.2659260 augmentation part 200.0817571 magnetization 5.6171353 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.105230 electrons x Angstroem Tr[quadrupol] -14252.589047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -2.084256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52393E+00 rms(broyden)= 0.52392E+00 rms(prec ) = 0.52838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 17.1404 1.9064 1.9064 2.0902 1.8119 1.8119 1.2814 1.2814 0.8431 0.8431 0.6727 0.6727 0.5809 0.5809 0.5938 0.1060 0.3481 0.3481 0.2913 0.2913 0.3030 0.2750 0.2483 0.2483 0.2105 0.2067 0.1800 0.1735 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56780275 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407620.15596166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95642229 PAW double counting = 61712.38967551 -60091.11642079 entropy T*S EENTRO = -0.00144980 eigenvalues EBANDS = -2395.75961668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54183376 eV energy without entropy = -415.54038397 energy(sigma->0) = -415.54135050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13048 total energy-change (2. order) :-0.5664727E+00 (-0.1138350E-01) number of electron 674.0000010 magnetization 7.2299573 augmentation part 200.1268039 magnetization 5.8306454 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.082923 electrons x Angstroem Tr[quadrupol] -14251.911334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -0.900202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28291E+00 rms(broyden)= 0.28290E+00 rms(prec ) = 0.28683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 17.4912 1.8807 1.8807 2.0786 1.8213 1.8213 1.2975 1.2975 0.8398 0.8398 0.6570 0.6570 0.5813 0.5660 0.5660 0.1060 0.3444 0.3444 0.2916 0.2916 0.3030 0.2821 0.2445 0.2445 0.2086 0.2086 0.2031 0.1761 0.1761 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75197995 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407588.76808353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11870239 PAW double counting = 61687.22738178 -60066.12270125 entropy T*S EENTRO = 0.01684581 eigenvalues EBANDS = -2427.91014623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10830647 eV energy without entropy = -416.12515227 energy(sigma->0) = -416.11392174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) :-0.1500093E+00 (-0.7173952E-03) number of electron 674.0000010 magnetization 6.5387263 augmentation part 200.1267131 magnetization 5.2551768 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.082949 electrons x Angstroem Tr[quadrupol] -14251.772198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -0.652993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22226E+00 rms(broyden)= 0.22225E+00 rms(prec ) = 0.22520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 17.8420 1.8847 1.8847 2.0198 1.8047 1.8047 1.3246 1.3246 0.8283 0.8283 0.6260 0.6260 0.6446 0.6446 0.5848 0.5848 0.5807 0.1060 0.3496 0.2912 0.2912 0.3250 0.3010 0.2642 0.2489 0.2489 0.2106 0.2067 0.1794 0.1728 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99918900 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407583.79039965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94274708 PAW double counting = 61688.29362805 -60067.19798561 entropy T*S EENTRO = 0.01482730 eigenvalues EBANDS = -2433.09803655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25831576 eV energy without entropy = -416.27314306 energy(sigma->0) = -416.26325820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10465 total energy-change (2. order) :-0.9631259E-01 (-0.6570051E-03) number of electron 674.0000010 magnetization 4.1113352 augmentation part 200.1398733 magnetization 2.9448427 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.059051 electrons x Angstroem Tr[quadrupol] -14251.431923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.755258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18808E+00 rms(broyden)= 0.18808E+00 rms(prec ) = 0.19281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 19.7211 2.0495 2.0495 1.8207 1.8207 1.5454 1.5454 1.5078 1.0265 1.0265 0.7963 0.7963 0.6893 0.6893 0.5983 0.5983 0.6078 0.1060 0.4005 0.3565 0.2912 0.2912 0.3166 0.2935 0.2574 0.2495 0.2495 0.2106 0.2067 0.1793 0.1727 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89702278 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407575.76567098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81359482 PAW double counting = 61701.92745822 -60080.94693218 entropy T*S EENTRO = 0.01238612 eigenvalues EBANDS = -2438.87020175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35462836 eV energy without entropy = -416.36701447 energy(sigma->0) = -416.35875706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12748 total energy-change (2. order) :-0.2369639E+00 (-0.2945108E-02) number of electron 674.0000010 magnetization 2.2479121 augmentation part 200.1842476 magnetization 1.5574327 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.034339 electrons x Angstroem Tr[quadrupol] -14250.606213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -2.114525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10175E+00 rms(broyden)= 0.10174E+00 rms(prec ) = 0.10359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 20.7915 2.3342 2.3342 2.0176 2.0176 1.5143 1.5143 1.3085 1.0286 1.0286 0.8146 0.8146 0.7177 0.7177 0.5861 0.5861 0.6124 0.5230 0.1060 0.3755 0.2912 0.2912 0.3306 0.3148 0.2953 0.2581 0.2488 0.2488 0.2106 0.2067 0.1793 0.1727 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53782340 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407547.61606381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40607507 PAW double counting = 61738.87249579 -60118.33842642 entropy T*S EENTRO = 0.00431898 eigenvalues EBANDS = -2467.03552987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59159225 eV energy without entropy = -416.59591123 energy(sigma->0) = -416.59303191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.1301970E+00 (-0.1628060E-02) number of electron 674.0000010 magnetization 1.7141777 augmentation part 200.1972339 magnetization 1.4576519 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.017865 electrons x Angstroem Tr[quadrupol] -14249.952337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.206696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93226E-01 rms(broyden)= 0.93221E-01 rms(prec ) = 0.97754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 20.9746 2.3561 2.3561 2.0669 2.0669 1.5087 1.5087 1.2991 1.0481 1.0481 0.8462 0.8462 0.7086 0.7086 0.6213 0.5899 0.5899 0.4964 0.4346 0.1060 0.3511 0.2912 0.2912 0.3194 0.2970 0.2616 0.2504 0.2504 0.2512 0.2106 0.2067 0.1793 0.1727 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44567776 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407526.75139730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18750719 PAW double counting = 61750.89456291 -60130.44349484 entropy T*S EENTRO = 0.00010651 eigenvalues EBANDS = -2488.63246613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72178928 eV energy without entropy = -416.72189579 energy(sigma->0) = -416.72182478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.4298510E-01 (-0.4328774E-03) number of electron 674.0000010 magnetization 1.2939615 augmentation part 200.1936644 magnetization 1.1674493 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.013076 electrons x Angstroem Tr[quadrupol] -14249.727658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.883203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80491E-01 rms(broyden)= 0.80489E-01 rms(prec ) = 0.83582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 21.3107 2.3590 2.3590 2.1595 2.1595 1.5065 1.5065 1.2998 1.0818 1.0818 0.8934 0.8934 0.7172 0.7172 0.6206 0.6206 0.6401 0.5457 0.5457 0.1060 0.3684 0.2912 0.2912 0.3304 0.3106 0.2930 0.2578 0.2490 0.2490 0.2106 0.2067 0.1793 0.1727 0.1727 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76917524 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407519.84697859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13588459 PAW double counting = 61748.45939893 -60127.91248305 entropy T*S EENTRO = -0.00039669 eigenvalues EBANDS = -2495.94708944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76477438 eV energy without entropy = -416.76437769 energy(sigma->0) = -416.76464215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.6217308E-01 (-0.4522029E-03) number of electron 674.0000010 magnetization 0.3865094 augmentation part 200.1912974 magnetization 0.3671160 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.011329 electrons x Angstroem Tr[quadrupol] -14249.475774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.731415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74922E-01 rms(broyden)= 0.74921E-01 rms(prec ) = 0.78013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 22.6471 2.8293 2.8293 1.8057 1.8057 1.5239 1.5239 1.4007 1.4007 0.9517 0.9517 0.8037 0.8037 0.7738 0.7738 0.6613 0.6613 0.6288 0.6288 0.4098 0.1060 0.3547 0.2912 0.2912 0.3182 0.3051 0.2923 0.2575 0.2490 0.2490 0.2106 0.2067 0.1793 0.1727 0.1727 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92096473 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407512.07228797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07165581 PAW double counting = 61742.78981214 -60122.09255082 entropy T*S EENTRO = -0.00068066 eigenvalues EBANDS = -2504.02157531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82694746 eV energy without entropy = -416.82626681 energy(sigma->0) = -416.82672058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11722 total energy-change (2. order) :-0.7692745E-01 (-0.1026450E-02) number of electron 674.0000010 magnetization -0.4947277 augmentation part 200.1944557 magnetization -0.2975928 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.007397 electrons x Angstroem Tr[quadrupol] -14249.002649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.455465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70628E-01 rms(broyden)= 0.70626E-01 rms(prec ) = 0.75765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 23.8694 3.0467 3.0467 1.5348 1.5348 1.8080 1.6405 1.6405 1.5676 1.0500 1.0500 0.8123 0.8123 0.7486 0.7486 0.6377 0.6377 0.6394 0.6394 0.5252 0.1060 0.3693 0.2912 0.2912 0.3424 0.3133 0.2958 0.2730 0.2586 0.2487 0.2487 0.2106 0.2067 0.1793 0.1727 0.1727 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19691689 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407497.13117854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97928461 PAW double counting = 61729.20929835 -60108.27434581 entropy T*S EENTRO = -0.00020650 eigenvalues EBANDS = -2519.46135855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90387491 eV energy without entropy = -416.90366842 energy(sigma->0) = -416.90380608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11416 total energy-change (2. order) :-0.2973763E-01 (-0.6962813E-03) number of electron 674.0000010 magnetization -0.9628095 augmentation part 200.1942388 magnetization -0.5871919 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.011218 electrons x Angstroem Tr[quadrupol] -14248.659451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.657296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67015E-01 rms(broyden)= 0.67014E-01 rms(prec ) = 0.70212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 24.4289 3.8817 2.3035 2.3035 1.5356 1.5356 1.6333 1.6333 1.6471 1.1259 1.1259 0.8200 0.8200 0.7762 0.7762 0.6448 0.6448 0.6228 0.6228 0.6195 0.4189 0.1060 0.3631 0.2912 0.2912 0.3214 0.3104 0.2978 0.2490 0.2490 0.2605 0.2568 0.2106 0.2067 0.1793 0.1727 0.1727 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99508370 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407486.57199635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93335869 PAW double counting = 61721.61669719 -60100.55893270 entropy T*S EENTRO = 0.00100806 eigenvalues EBANDS = -2529.92654576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93361254 eV energy without entropy = -416.93462060 energy(sigma->0) = -416.93394856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.6637760E-01 (-0.6437473E-03) number of electron 674.0000010 magnetization -0.7919510 augmentation part 200.1907590 magnetization -0.3519092 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.026938 electrons x Angstroem Tr[quadrupol] -14248.354282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.417677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60783E-01 rms(broyden)= 0.60782E-01 rms(prec ) = 0.62255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 24.6273 4.5506 2.3887 2.3887 1.5343 1.5343 1.6995 1.6995 1.6986 1.1016 1.1016 0.8842 0.8842 0.7728 0.7728 0.6630 0.6630 0.6484 0.6484 0.6319 0.5303 0.1060 0.3817 0.3471 0.2912 0.2912 0.3228 0.2974 0.2974 0.2485 0.2485 0.2571 0.2571 0.2106 0.2067 0.1793 0.1727 0.1727 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23468457 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407477.98784823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86378884 PAW double counting = 61719.12785208 -60097.99168511 entropy T*S EENTRO = 0.00186995 eigenvalues EBANDS = -2537.82636685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99999014 eV energy without entropy = -417.00186009 energy(sigma->0) = -417.00061346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11757 total energy-change (2. order) :-0.9513304E-01 (-0.6590021E-03) number of electron 674.0000010 magnetization -0.5653186 augmentation part 200.1866600 magnetization -0.2188602 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.040442 electrons x Angstroem Tr[quadrupol] -14248.181306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -2.007663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48292E-01 rms(broyden)= 0.48291E-01 rms(prec ) = 0.50103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 24.6504 5.0881 2.4544 2.4544 1.8634 1.7130 1.7130 1.5340 1.5340 1.0686 1.0686 0.9463 0.9463 0.7870 0.7870 0.7671 0.7671 0.6226 0.6226 0.6187 0.5423 0.4384 0.1060 0.3600 0.2912 0.2912 0.3421 0.3085 0.3085 0.2919 0.2067 0.2106 0.2572 0.2488 0.2488 0.2499 0.1793 0.1727 0.1727 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.64467280 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407473.57587634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78140675 PAW double counting = 61716.50922882 -60095.32298606 entropy T*S EENTRO = 0.00169900 eigenvalues EBANDS = -2541.71098277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09512318 eV energy without entropy = -417.09682218 energy(sigma->0) = -417.09568952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11412 total energy-change (2. order) :-0.6356190E-01 (-0.4204792E-03) number of electron 674.0000010 magnetization -0.6518377 augmentation part 200.1855276 magnetization -0.4019028 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.051470 electrons x Angstroem Tr[quadrupol] -14248.083022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -2.401534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38671E-01 rms(broyden)= 0.38671E-01 rms(prec ) = 0.40745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 24.7551 5.9483 2.5966 2.5966 2.0225 1.5337 1.5337 1.7110 1.7110 1.0978 1.0978 0.9957 0.9957 0.8024 0.8024 0.8251 0.8251 0.6284 0.6284 0.6243 0.5571 0.5571 0.1060 0.3944 0.3650 0.2912 0.2912 0.3257 0.3157 0.2968 0.2802 0.2067 0.2106 0.2566 0.2485 0.2485 0.2501 0.1793 0.1727 0.1727 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25077150 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407470.98720959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72021807 PAW double counting = 61717.14426035 -60095.99586883 entropy T*S EENTRO = 0.00114761 eigenvalues EBANDS = -2543.86971881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15868508 eV energy without entropy = -417.15983269 energy(sigma->0) = -417.15906762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.6277211E-01 (-0.3684088E-03) number of electron 674.0000010 magnetization -0.5983831 augmentation part 200.1892737 magnetization -0.3676423 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.062695 electrons x Angstroem Tr[quadrupol] -14247.977883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -2.738237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34219E-01 rms(broyden)= 0.34218E-01 rms(prec ) = 0.34928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 24.7740 7.3937 2.7859 2.7859 1.5340 1.5340 1.8984 1.6651 1.6651 1.3811 1.0526 0.9516 0.9516 0.9218 0.9218 0.7901 0.7901 0.6347 0.6347 0.6639 0.6073 0.6073 0.4697 0.1060 0.3798 0.3541 0.2912 0.2912 0.3177 0.3106 0.2954 0.2067 0.2106 0.2698 0.2572 0.2487 0.2487 0.2478 0.1793 0.1727 0.1727 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.91403072 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.73293106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64082497 PAW double counting = 61718.99918888 -60097.96496952 entropy T*S EENTRO = 0.00084930 eigenvalues EBANDS = -2546.65616511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22145719 eV energy without entropy = -417.22230649 energy(sigma->0) = -417.22174029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11679 total energy-change (2. order) :-0.7449397E-01 (-0.3688646E-03) number of electron 674.0000010 magnetization -0.4139947 augmentation part 200.1908067 magnetization -0.2175081 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.072628 electrons x Angstroem Tr[quadrupol] -14247.909742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -2.955392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28634E-01 rms(broyden)= 0.28634E-01 rms(prec ) = 0.29251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 24.6699 9.1355 2.8596 2.8596 1.5343 1.5343 1.8733 1.8733 1.6487 1.6487 0.9740 0.9740 0.7937 0.7937 0.8912 0.8912 0.8843 0.8843 0.6899 0.6374 0.6374 0.5602 0.5602 0.1060 0.4157 0.3655 0.2912 0.2912 0.3420 0.3173 0.3035 0.2966 0.2067 0.2106 0.2659 0.2580 0.2490 0.2490 0.2458 0.1793 0.1727 0.1727 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69683685 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407465.68212567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56266175 PAW double counting = 61719.24612057 -60098.25303508 entropy T*S EENTRO = 0.00049018 eigenvalues EBANDS = -2548.44461438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29595116 eV energy without entropy = -417.29644134 energy(sigma->0) = -417.29611455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) :-0.7064071E-01 (-0.2571283E-03) number of electron 674.0000010 magnetization -0.3284314 augmentation part 200.1894972 magnetization -0.1822039 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081937 electrons x Angstroem Tr[quadrupol] -14247.880183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -3.089717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17068E-01 rms(broyden)= 0.17067E-01 rms(prec ) = 0.17493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 24.5240 10.2626 2.9406 2.9406 1.9933 1.9933 1.5345 1.5345 1.6357 1.6357 0.9828 0.9828 0.7956 0.7956 0.8827 0.8827 0.8844 0.8771 0.8771 0.6384 0.6384 0.5617 0.5617 0.4954 0.1060 0.3711 0.3711 0.2912 0.2912 0.3304 0.3140 0.2999 0.2944 0.2067 0.2106 0.2600 0.2600 0.2490 0.2490 0.2457 0.1793 0.1727 0.1727 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56246943 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407464.95495476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49873673 PAW double counting = 61719.72481973 -60098.73017708 entropy T*S EENTRO = 0.00028307 eigenvalues EBANDS = -2549.04548360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36659187 eV energy without entropy = -417.36687493 energy(sigma->0) = -417.36668622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10830 total energy-change (2. order) :-0.3465608E-01 (-0.6918098E-04) number of electron 674.0000010 magnetization -0.3501903 augmentation part 200.1880667 magnetization -0.2367627 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.088722 electrons x Angstroem Tr[quadrupol] -14247.890593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction -3.080842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12773E-01 rms(broyden)= 0.12773E-01 rms(prec ) = 0.13500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5415 24.1440 10.6622 2.5594 2.5594 1.5144 1.5144 2.0579 1.6965 1.6965 0.8702 0.8702 0.9321 0.9321 0.7308 0.7308 0.7137 0.7137 0.5113 0.5113 0.4408 0.4408 0.4032 0.1499 0.3525 0.3556 0.1640 0.1725 0.1745 0.1789 0.2063 0.2063 0.3149 0.3149 0.3001 0.3001 0.2438 0.2462 0.2529 0.2596 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57131057 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407465.24775313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46915915 PAW double counting = 61719.55115942 -60098.55502190 entropy T*S EENTRO = 0.00016372 eigenvalues EBANDS = -2548.76798040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40124794 eV energy without entropy = -417.40141166 energy(sigma->0) = -417.40130252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9809 total energy-change (2. order) :-0.1188758E-01 (-0.1768727E-04) number of electron 674.0000010 magnetization -0.2426522 augmentation part 200.1883750 magnetization -0.1299501 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.091927 electrons x Angstroem Tr[quadrupol] -14247.896551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction -2.917868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13579E-01 rms(broyden)= 0.13579E-01 rms(prec ) = 0.14536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 24.0392 11.2338 2.5400 2.5400 2.2270 1.5144 1.5144 1.6531 1.6531 0.8920 0.8920 1.0218 1.0218 0.7818 0.7818 0.7489 0.7489 0.6091 0.6091 0.5233 0.4083 0.4083 0.3676 0.3554 0.1506 0.3344 0.1640 0.1726 0.1744 0.1790 0.3116 0.3116 0.3020 0.2057 0.2070 0.2690 0.2438 0.2461 0.2529 0.2571 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73426830 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407465.11603560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45738695 PAW double counting = 61719.12490366 -60098.12860282 entropy T*S EENTRO = 0.00010687 eigenvalues EBANDS = -2549.06287750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41313552 eV energy without entropy = -417.41324239 energy(sigma->0) = -417.41317114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.1386060E-01 (-0.2557496E-04) number of electron 674.0000010 magnetization -0.1319387 augmentation part 200.1880484 magnetization -0.0526372 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.095443 electrons x Angstroem Tr[quadrupol] -14247.919875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000266 eV added-field ion interaction -2.744712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90851E-02 rms(broyden)= 0.90848E-02 rms(prec ) = 0.93064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 23.8471 11.6451 3.1648 2.2580 2.2580 1.5368 1.5368 1.7334 1.7334 1.0965 1.0965 0.8709 0.8709 0.7999 0.7999 0.7475 0.7475 0.6708 0.6708 0.5295 0.4243 0.4243 0.1366 0.3730 0.3730 0.3576 0.1637 0.1727 0.1738 0.1789 0.3270 0.3114 0.3013 0.3013 0.2075 0.2075 0.2636 0.2566 0.2566 0.2513 0.2439 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90740495 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407465.64202508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44692315 PAW double counting = 61719.51348978 -60098.51672540 entropy T*S EENTRO = 0.00005856 eigenvalues EBANDS = -2548.71383669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42699612 eV energy without entropy = -417.42705467 energy(sigma->0) = -417.42701564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.4926623E-02 (-0.1418307E-04) number of electron 674.0000010 magnetization -0.0791120 augmentation part 200.1880529 magnetization -0.0305906 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.098476 electrons x Angstroem Tr[quadrupol] -14247.946040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -2.538108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49809E-02 rms(broyden)= 0.49805E-02 rms(prec ) = 0.50484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5320 23.7804 11.8245 3.5761 2.2354 2.2354 1.5347 1.5347 1.7929 1.7929 1.2572 1.2572 0.8696 0.8696 0.8055 0.8055 0.7166 0.7166 0.7059 0.7059 0.5249 0.4328 0.4328 0.1361 0.3877 0.3877 0.3532 0.3532 0.1637 0.1728 0.1738 0.1788 0.3231 0.3109 0.3018 0.2994 0.2075 0.2075 0.2634 0.2578 0.2545 0.2435 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11399140 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407466.25638472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44475978 PAW double counting = 61719.75816416 -60098.75859664 entropy T*S EENTRO = 0.00000556 eigenvalues EBANDS = -2548.31157690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43192274 eV energy without entropy = -417.43192830 energy(sigma->0) = -417.43192460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8479 total energy-change (2. order) :-0.8094887E-03 (-0.5113428E-05) number of electron 674.0000010 magnetization -0.0604140 augmentation part 200.1878617 magnetization -0.0289226 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.102095 electrons x Angstroem Tr[quadrupol] -14247.766137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction -6.286781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38380E-02 rms(broyden)= 0.38376E-02 rms(prec ) = 0.43088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 23.7369 11.9254 3.9227 1.5322 1.5322 2.2489 2.2489 1.8094 1.8094 1.4684 1.4684 0.8672 0.8672 0.8252 0.8252 0.7313 0.7313 0.6878 0.6878 0.5172 0.4999 0.4715 0.4715 0.1224 0.4029 0.3715 0.3602 0.1637 0.1731 0.1731 0.1796 0.3383 0.2052 0.2096 0.3122 0.3056 0.3056 0.2958 0.2616 0.2591 0.2522 0.2425 0.2472 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.36529747 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407466.83019242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44574679 PAW double counting = 61719.59895758 -60098.59773203 entropy T*S EENTRO = -0.00001625 eigenvalues EBANDS = -2543.99250800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43273223 eV energy without entropy = -417.43271598 energy(sigma->0) = -417.43272681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7499 total energy-change (2. order) :-0.5920632E-03 (-0.2500064E-05) number of electron 674.0000010 magnetization -0.0498302 augmentation part 200.1878020 magnetization -0.0268559 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.105980 electrons x Angstroem Tr[quadrupol] -14247.673169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction -8.423192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43770E-02 rms(broyden)= 0.43768E-02 rms(prec ) = 0.54691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 18.3421 11.9257 4.1646 2.2965 2.1854 1.4146 1.4146 1.5511 1.5511 1.0104 0.7940 0.7940 0.8448 0.7921 0.7921 0.6705 0.6705 0.4937 0.4268 0.4268 0.4315 0.4315 0.1323 0.3791 0.3468 0.1637 0.1798 0.1734 0.1732 0.2095 0.3234 0.3027 0.3027 0.2834 0.2771 0.2614 0.2555 0.2467 0.2425 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22886273 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.19937187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44617484 PAW double counting = 61719.31329541 -60098.31093363 entropy T*S EENTRO = -0.00002251 eigenvalues EBANDS = -2541.48904388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43332429 eV energy without entropy = -417.43330178 energy(sigma->0) = -417.43331679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.5541643E-03 (-0.1102734E-05) number of electron 674.0000010 magnetization -0.0309736 augmentation part 200.1878357 magnetization -0.0113144 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.107261 electrons x Angstroem Tr[quadrupol] -14247.626910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -9.485068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27793E-02 rms(broyden)= 0.27792E-02 rms(prec ) = 0.30286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 18.4025 12.0394 4.3504 2.2879 2.2879 1.4171 1.4171 1.7679 1.7679 0.9919 0.7706 0.7706 0.8483 0.8483 0.8367 0.6591 0.6591 0.5524 0.4464 0.4464 0.4338 0.4338 0.1201 0.3932 0.3670 0.1637 0.1791 0.1730 0.1730 0.2098 0.3366 0.3236 0.3045 0.2971 0.2803 0.2747 0.2611 0.2546 0.2434 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.16697829 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.39711031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44679136 PAW double counting = 61719.29324967 -60098.28736813 entropy T*S EENTRO = -0.00002678 eigenvalues EBANDS = -2540.23410719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43387846 eV energy without entropy = -417.43385168 energy(sigma->0) = -417.43386953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6686 total energy-change (2. order) :-0.5768041E-03 (-0.8239229E-06) number of electron 674.0000010 magnetization -0.0237058 augmentation part 200.1874414 magnetization -0.0105309 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.108063 electrons x Angstroem Tr[quadrupol] -14247.595722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -10.200868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19372E-02 rms(broyden)= 0.19371E-02 rms(prec ) = 0.19778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 18.3499 12.0670 4.5128 2.3299 2.3299 1.4313 1.4313 1.7450 1.7450 0.7840 0.7840 0.9453 0.9453 0.8922 0.8242 0.6833 0.6833 0.6639 0.4704 0.4704 0.4654 0.4654 0.1127 0.3993 0.3672 0.3672 0.1637 0.1729 0.1729 0.1792 0.2084 0.3228 0.3083 0.3083 0.2305 0.2820 0.2763 0.2435 0.2470 0.2549 0.2696 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.45117365 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.57261023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44701056 PAW double counting = 61719.24288154 -60098.23410584 entropy T*S EENTRO = -0.00001179 eigenvalues EBANDS = -2539.34650776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43445526 eV energy without entropy = -417.43444348 energy(sigma->0) = -417.43445133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6461 total energy-change (2. order) :-0.3323195E-03 (-0.4098119E-06) number of electron 674.0000010 magnetization -0.0273143 augmentation part 200.1873818 magnetization -0.0163418 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.108271 electrons x Angstroem Tr[quadrupol] -14247.579890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -10.543504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15751E-02 rms(broyden)= 0.15749E-02 rms(prec ) = 0.17718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 18.3108 12.0587 4.6856 2.4429 2.2772 1.4320 1.4320 1.7415 1.7415 1.5338 0.7984 0.7984 0.8844 0.8654 0.7382 0.7382 0.7713 0.7713 0.6193 0.5032 0.1123 0.4661 0.4070 0.3938 0.3938 0.3697 0.1637 0.1730 0.1730 0.1793 0.2074 0.3290 0.3290 0.3077 0.3077 0.2225 0.2793 0.2743 0.2622 0.2547 0.2547 0.2436 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10853593 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.71718358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44708348 PAW double counting = 61719.34119172 -60098.33213926 entropy T*S EENTRO = -0.00002517 eigenvalues EBANDS = -2538.85996531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43478758 eV energy without entropy = -417.43476241 energy(sigma->0) = -417.43477919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5781 total energy-change (2. order) :-0.4431825E-03 (-0.2486327E-06) number of electron 674.0000010 magnetization -0.0284343 augmentation part 200.1873047 magnetization -0.0176252 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.108839 electrons x Angstroem Tr[quadrupol] -14247.559778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction -10.923604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15446E-02 rms(broyden)= 0.15445E-02 rms(prec ) = 0.15558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 18.3118 12.0421 4.7099 2.7047 1.4361 1.4361 2.2559 1.8553 1.7348 1.7348 0.7933 0.7933 0.9095 0.8379 0.8379 0.7399 0.7399 0.7180 0.7180 0.5033 0.5033 0.4728 0.1062 0.4272 0.3871 0.3812 0.3708 0.1637 0.1730 0.1730 0.1793 0.2050 0.3278 0.3278 0.3080 0.3080 0.2191 0.2793 0.2746 0.2623 0.2549 0.2549 0.2470 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.72843281 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.82853823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44696190 PAW double counting = 61719.35852600 -60098.34999548 entropy T*S EENTRO = -0.00002157 eigenvalues EBANDS = -2538.36831081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43523076 eV energy without entropy = -417.43520919 energy(sigma->0) = -417.43522357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4835 total energy-change (2. order) :-0.5186585E-03 (-0.1625428E-06) number of electron 674.0000010 magnetization -0.0232392 augmentation part 200.1872986 magnetization -0.0125164 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.109136 electrons x Angstroem Tr[quadrupol] -14247.537277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -11.278980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15371E-02 rms(broyden)= 0.15370E-02 rms(prec ) = 0.16359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2196 11.5157 7.4132 4.6311 2.7073 2.3562 1.5842 1.5842 1.8388 1.6147 1.1889 0.8187 0.8187 0.9793 0.8116 0.7223 0.6810 0.6810 0.6208 0.0878 0.4547 0.4509 0.3989 0.3989 0.1637 0.1785 0.1726 0.1726 0.3769 0.2168 0.3320 0.3247 0.3247 0.3108 0.3020 0.2761 0.2672 0.2620 0.2528 0.2430 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.37305493 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.83434910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44647660 PAW double counting = 61719.42958970 -60098.42198411 entropy T*S EENTRO = -0.00002104 eigenvalues EBANDS = -2538.00623102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43574942 eV energy without entropy = -417.43572839 energy(sigma->0) = -417.43574241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5988 total energy-change (2. order) :-0.6096458E-03 (-0.2940250E-06) number of electron 674.0000010 magnetization -0.0210052 augmentation part 200.1873993 magnetization -0.0118525 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.109179 electrons x Angstroem Tr[quadrupol] -14247.530249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -11.283431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10796E-02 rms(broyden)= 0.10794E-02 rms(prec ) = 0.11059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2383 11.5537 7.5559 5.0421 3.2404 2.3715 1.5927 1.5927 1.8556 1.8556 1.2272 0.8144 0.8144 0.9717 0.8222 0.6903 0.6903 0.6890 0.6890 0.5500 0.0865 0.4273 0.4273 0.4081 0.3939 0.1637 0.1785 0.1726 0.1726 0.3704 0.2148 0.3245 0.3245 0.3258 0.3112 0.3003 0.2762 0.2670 0.2622 0.2525 0.2430 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36860316 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.79993673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44578360 PAW double counting = 61719.47206287 -60098.46539280 entropy T*S EENTRO = -0.00002219 eigenvalues EBANDS = -2538.03517160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43635907 eV energy without entropy = -417.43633688 energy(sigma->0) = -417.43635167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4489 total energy-change (2. order) :-0.4711478E-03 (-0.1476752E-06) number of electron 674.0000010 magnetization -0.0192058 augmentation part 200.1874053 magnetization -0.0112946 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.109101 electrons x Angstroem Tr[quadrupol] -14247.525501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -11.275403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97811E-03 rms(broyden)= 0.97786E-03 rms(prec ) = 0.10482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 11.6380 7.0261 5.9597 3.5765 1.6101 1.6101 2.3634 2.1529 1.7745 1.3009 0.8202 0.8202 0.9909 0.9909 0.7707 0.6777 0.6777 0.6868 0.6557 0.5157 0.0803 0.4369 0.3972 0.3972 0.1637 0.1786 0.1726 0.1726 0.3767 0.2122 0.3378 0.3241 0.3241 0.3072 0.3072 0.2429 0.2463 0.2549 0.2598 0.2779 0.2672 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.37663206 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.83092571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44553710 PAW double counting = 61719.46705570 -60098.46082150 entropy T*S EENTRO = -0.00001913 eigenvalues EBANDS = -2538.01200336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43683022 eV energy without entropy = -417.43681109 energy(sigma->0) = -417.43682384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3984 total energy-change (2. order) :-0.3563630E-03 (-0.8543187E-07) number of electron 674.0000010 magnetization -0.0165674 augmentation part 200.1873471 magnetization -0.0098265 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.108887 electrons x Angstroem Tr[quadrupol] -14247.652288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction -8.654287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94433E-03 rms(broyden)= 0.94409E-03 rms(prec ) = 0.10538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 11.6819 6.7002 6.7002 3.8494 2.3805 2.2077 1.5779 1.5779 1.6888 1.4948 1.0754 0.8215 0.8215 0.9803 0.7855 0.6936 0.6936 0.6608 0.6608 0.5697 0.0779 0.4739 0.4366 0.3978 0.3978 0.1637 0.1727 0.1727 0.1786 0.3774 0.2128 0.3291 0.3245 0.3245 0.3069 0.3069 0.2429 0.2459 0.2766 0.2681 0.2554 0.2582 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.99774895 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.84687428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44543357 PAW double counting = 61719.40019354 -60098.39378583 entropy T*S EENTRO = -0.00002000 eigenvalues EBANDS = -2540.61759715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43718658 eV energy without entropy = -417.43716658 energy(sigma->0) = -417.43717991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3771 total energy-change (2. order) :-0.1868213E-03 (-0.5730318E-07) number of electron 674.0000010 magnetization -0.0123916 augmentation part 200.1872824 magnetization -0.0066381 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.109184 electrons x Angstroem Tr[quadrupol] -14247.599656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -9.655193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67000E-03 rms(broyden)= 0.66965E-03 rms(prec ) = 0.68084E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 11.7562 7.0584 7.0584 4.0530 2.3505 2.2746 1.5728 1.5728 1.7108 1.7108 1.1231 0.8194 0.8194 0.8979 0.8979 0.7466 0.7466 0.6867 0.6867 0.6286 0.5370 0.0750 0.4361 0.3990 0.3990 0.1637 0.1786 0.1726 0.1726 0.3838 0.2132 0.3358 0.3358 0.3168 0.3168 0.3052 0.3052 0.2429 0.2457 0.2766 0.2551 0.2564 0.2681 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.99684160 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.84838090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44536385 PAW double counting = 61719.37974162 -60098.37321311 entropy T*S EENTRO = -0.00002075 eigenvalues EBANDS = -2539.61542034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43737340 eV energy without entropy = -417.43735265 energy(sigma->0) = -417.43736648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4687 total energy-change (2. order) :-0.1649198E-03 (-0.9410130E-07) number of electron 674.0000010 magnetization -0.0076577 augmentation part 200.1872632 magnetization -0.0033197 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.108756 electrons x Angstroem Tr[quadrupol] -14247.843952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -4.749987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59477E-03 rms(broyden)= 0.59438E-03 rms(prec ) = 0.71779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 11.6653 5.4295 5.4295 3.3144 2.3001 2.0824 1.5823 1.0850 1.0850 1.0598 1.0012 1.0012 0.7079 0.7079 0.7356 0.7042 0.7042 0.0533 0.5809 0.5211 0.4648 0.4648 0.4399 0.1637 0.1766 0.1726 0.3853 0.3709 0.3487 0.2182 0.3247 0.3167 0.2974 0.2974 0.2758 0.2561 0.2561 0.2634 0.2424 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.90205014 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.85679229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44532369 PAW double counting = 61719.36344947 -60098.35681446 entropy T*S EENTRO = -0.00002096 eigenvalues EBANDS = -2544.51244852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43753832 eV energy without entropy = -417.43751736 energy(sigma->0) = -417.43753133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4159 total energy-change (2. order) :-0.1115351E-03 (-0.8834761E-07) number of electron 674.0000010 magnetization -0.0098385 augmentation part 200.1872466 magnetization -0.0069874 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.108981 electrons x Angstroem Tr[quadrupol] -14247.908050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction -3.459191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29944E-03 rms(broyden)= 0.29865E-03 rms(prec ) = 0.31436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 11.6878 5.5266 5.5266 3.2637 2.3630 2.1021 1.7267 1.0982 1.0982 1.0752 1.0086 1.0086 0.7211 0.7211 0.7773 0.7241 0.6250 0.6250 0.6157 0.0497 0.4703 0.4703 0.4385 0.1637 0.1765 0.1726 0.3936 0.3701 0.3526 0.3526 0.2188 0.3250 0.3201 0.2982 0.2982 0.2759 0.2632 0.2538 0.2538 0.2423 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.19284481 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.86510591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44533782 PAW double counting = 61719.39233249 -60098.38579501 entropy T*S EENTRO = -0.00002413 eigenvalues EBANDS = -2545.79495455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43764986 eV energy without entropy = -417.43762572 energy(sigma->0) = -417.43764181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3287 total energy-change (2. order) :-0.5948731E-04 (-0.4741371E-07) number of electron 674.0000010 magnetization -0.0056336 augmentation part 200.1872480 magnetization -0.0024482 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.109090 electrons x Angstroem Tr[quadrupol] -14247.923877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -3.137156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41160E-03 rms(broyden)= 0.41104E-03 rms(prec ) = 0.45283E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2145 11.6977 7.0163 5.0416 3.2470 2.6716 2.2254 1.9149 1.1163 1.1163 1.1733 1.0176 1.0176 0.7264 0.7264 0.8071 0.7132 0.7132 0.7200 0.5896 0.0488 0.5171 0.4499 0.4499 0.4236 0.1636 0.1765 0.1725 0.3678 0.3678 0.3707 0.2134 0.3261 0.3220 0.2982 0.2982 0.2761 0.2415 0.2552 0.2552 0.2466 0.2535 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51487909 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.85759934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44522322 PAW double counting = 61719.36401223 -60098.35748354 entropy T*S EENTRO = -0.00002279 eigenvalues EBANDS = -2546.12443283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43770934 eV energy without entropy = -417.43768655 energy(sigma->0) = -417.43770175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3645 total energy-change (2. order) :-0.4532328E-04 (-0.5457262E-07) number of electron 674.0000010 magnetization -0.0041960 augmentation part 200.1872356 magnetization -0.0023518 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.109276 electrons x Angstroem Tr[quadrupol] -14247.923180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -3.142524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30209E-03 rms(broyden)= 0.30133E-03 rms(prec ) = 0.38001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 11.7131 7.7312 5.0871 3.3614 2.8356 2.2296 1.9188 1.1239 1.1239 1.4174 1.0685 0.9245 0.9245 0.7221 0.7221 0.7515 0.7319 0.7319 0.0493 0.6159 0.5884 0.4508 0.4508 0.4409 0.1636 0.1766 0.1726 0.3833 0.3833 0.2016 0.3601 0.3476 0.2190 0.3241 0.3142 0.2987 0.2987 0.2761 0.2635 0.2540 0.2540 0.2425 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50950982 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.86868814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44525962 PAW double counting = 61719.38927099 -60098.38275582 entropy T*S EENTRO = -0.00002613 eigenvalues EBANDS = -2546.10803964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43775467 eV energy without entropy = -417.43772854 energy(sigma->0) = -417.43774596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3182 total energy-change (2. order) :-0.2691944E-04 (-0.3399592E-07) number of electron 674.0000010 magnetization -0.0031484 augmentation part 200.1872231 magnetization -0.0018533 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.109316 electrons x Angstroem Tr[quadrupol] -14247.906266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -3.469815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14448E-03 rms(broyden)= 0.14289E-03 rms(prec ) = 0.15058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 11.7658 8.6115 4.9730 3.4161 3.0337 2.2361 1.9279 1.1246 1.1246 1.4782 1.0792 0.7444 0.7444 0.9156 0.9156 0.7844 0.7844 0.7923 0.6484 0.0475 0.5881 0.5214 0.5214 0.4281 0.4281 0.1636 0.1765 0.1725 0.3904 0.3735 0.2032 0.3394 0.3394 0.2209 0.3240 0.3051 0.3037 0.2906 0.2759 0.2635 0.2538 0.2538 0.2426 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18221831 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.87054659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44526085 PAW double counting = 61719.39442043 -60098.38784500 entropy T*S EENTRO = -0.00002512 eigenvalues EBANDS = -2545.77897908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43778159 eV energy without entropy = -417.43775646 energy(sigma->0) = -417.43777321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3225 total energy-change (2. order) :-0.2092979E-04 (-0.3576899E-07) number of electron 674.0000010 magnetization -0.0012272 augmentation part 200.1872000 magnetization -0.0002972 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.109365 electrons x Angstroem Tr[quadrupol] -14247.889247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -3.797698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94773E-04 rms(broyden)= 0.92342E-04 rms(prec ) = 0.10097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 11.5725 8.4614 6.1971 3.2147 3.2147 2.0788 1.8449 1.5543 1.0241 0.9046 0.9046 0.7967 0.7967 0.6205 0.6205 0.6616 0.6616 0.0453 0.5374 0.5374 0.4766 0.4766 0.4319 0.4050 0.1635 0.1727 0.1971 0.3584 0.3584 0.3292 0.3235 0.2246 0.3073 0.2801 0.2801 0.2419 0.2523 0.2464 0.2662 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85433488 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.86719317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44523781 PAW double counting = 61719.40440897 -60098.39784273 entropy T*S EENTRO = -0.00002580 eigenvalues EBANDS = -2545.45443709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43780252 eV energy without entropy = -417.43777671 energy(sigma->0) = -417.43779391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3097 total energy-change (2. order) :-0.1062763E-04 (-0.2837083E-07) number of electron 674.0000010 magnetization -0.0009980 augmentation part 200.1872023 magnetization -0.0006567 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.109413 electrons x Angstroem Tr[quadrupol] -14247.872477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -4.125811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37992E-04 rms(broyden)= 0.31437E-04 rms(prec ) = 0.34249E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 11.5736 8.4700 6.1402 3.2735 3.2735 2.0856 1.8497 1.5556 1.0755 0.8918 0.8918 0.8783 0.7515 0.6257 0.6257 0.0453 0.6584 0.6001 0.6001 0.5510 0.5510 0.4672 0.4672 0.1635 0.1727 0.4079 0.4010 0.1971 0.3513 0.3513 0.3234 0.3266 0.2204 0.3057 0.2798 0.2798 0.2651 0.2651 0.2416 0.2529 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52622242 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.87127165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44525527 PAW double counting = 61719.41633082 -60098.40972163 entropy T*S EENTRO = -0.00002594 eigenvalues EBANDS = -2545.12231706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43781314 eV energy without entropy = -417.43778721 energy(sigma->0) = -417.43780450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.4916212E-05 (-0.1579456E-07) number of electron 674.0000010 magnetization -0.0009980 augmentation part 200.1872023 magnetization -0.0006567 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.109408 electrons x Angstroem Tr[quadrupol] -14247.855793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -4.452031 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.20000155 Ewald energy TEWEN = 357567.62708131 -Hartree energ DENC = -407467.86791357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44524591 PAW double counting = 61719.41659576 -60098.40998160 entropy T*S EENTRO = -0.00002567 eigenvalues EBANDS = -2544.79945506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43781806 eV energy without entropy = -417.43779239 energy(sigma->0) = -417.43780950 -------------------------------------------------------------------------------------------------------- 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 -73.8577 2 -73.8579 3 -73.8543 4 -73.8542 5 -73.8438 6 -73.8324 7 -73.8401 8 -73.8497 9 -73.8575 10 -73.8506 11 -73.8625 12 -73.8344 13 -73.8566 14 -73.8561 15 -73.8610 16 -73.8527 17 -74.3826 18 -74.3847 19 -74.3713 20 -74.3544 21 -74.3824 22 -74.3744 23 -74.3630 24 -74.3815 25 -74.3493 26 -74.3728 27 -74.3672 28 -74.3736 29 -74.3888 30 -74.3807 31 -74.3746 32 -74.3490 33 -74.3649 34 -74.3485 35 -74.3708 36 -74.3754 37 -74.3700 38 -74.3655 39 -74.3709 40 -74.3719 41 -74.3498 42 -74.3548 43 -74.3536 44 -74.3496 45 -74.3423 46 -74.3664 47 -74.3970 48 -74.3631 49 -73.8264 50 -73.8599 51 -73.8286 52 -73.8672 53 -74.2066 54 -73.8367 55 -73.8438 56 -73.8651 57 -73.8712 58 -73.8542 59 -73.8569 60 -73.8480 61 -73.8712 62 -73.8623 63 -73.8345 64 -73.8703 65 -40.9254 66 -39.2402 67 -38.9965 68 -40.6454 69 -77.0421 70 -76.9665 71 -76.7543 72 -76.5174 73 -95.1940 E-fermi : -0.1940 XC(G=0): -5.1071 alpha+bet : -5.3904 Fermi energy: -0.1940063757 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7728 1.00000 2 -21.4281 1.00000 3 -21.0540 1.00000 4 -20.9324 1.00000 5 -12.5398 1.00000 6 -9.8109 1.00000 7 -9.4362 1.00000 8 -9.2011 1.00000 9 -8.4496 1.00000 10 -7.9811 1.00000 11 -7.9738 1.00000 12 -7.9708 1.00000 13 -7.9691 1.00000 14 -7.9671 1.00000 15 -7.9642 1.00000 16 -7.7588 1.00000 17 -7.3219 1.00000 18 -7.2889 1.00000 19 -7.2769 1.00000 20 -7.0445 1.00000 21 -7.0384 1.00000 22 -7.0352 1.00000 23 -6.9272 1.00000 24 -6.8967 1.00000 25 -6.8951 1.00000 26 -6.8925 1.00000 27 -6.8765 1.00000 28 -6.8752 1.00000 29 -6.8720 1.00000 30 -6.8687 1.00000 31 -6.8633 1.00000 32 -6.5548 1.00000 33 -6.4344 1.00000 34 -6.4323 1.00000 35 -6.4182 1.00000 36 -6.1359 1.00000 37 -6.1315 1.00000 38 -6.1311 1.00000 39 -6.1294 1.00000 40 -6.1288 1.00000 41 -6.1271 1.00000 42 -6.1231 1.00000 43 -6.1214 1.00000 44 -6.1209 1.00000 45 -6.1193 1.00000 46 -6.1191 1.00000 47 -6.1162 1.00000 48 -6.1144 1.00000 49 -6.1120 1.00000 50 -6.1001 1.00000 51 -6.0255 1.00000 52 -6.0228 1.00000 53 -6.0178 1.00000 54 -5.9761 1.00000 55 -5.9700 1.00000 56 -5.9663 1.00000 57 -5.9613 1.00000 58 -5.9589 1.00000 59 -5.9564 1.00000 60 -5.8273 1.00000 61 -5.7742 1.00000 62 -5.7681 1.00000 63 -5.7622 1.00000 64 -5.7592 1.00000 65 -5.7530 1.00000 66 -5.6720 1.00000 67 -5.6480 1.00000 68 -5.6432 1.00000 69 -5.6412 1.00000 70 -5.6380 1.00000 71 -5.6366 1.00000 72 -5.5935 1.00000 73 -5.3143 1.00000 74 -5.2919 1.00000 75 -5.2914 1.00000 76 -5.2889 1.00000 77 -5.2856 1.00000 78 -5.2810 1.00000 79 -5.2269 1.00000 80 -5.2076 1.00000 81 -5.1867 1.00000 82 -5.1558 1.00000 83 -5.1454 1.00000 84 -5.1333 1.00000 85 -5.1322 1.00000 86 -5.1279 1.00000 87 -5.1240 1.00000 88 -5.0984 1.00000 89 -5.0922 1.00000 90 -5.0912 1.00000 91 -5.0861 1.00000 92 -5.0814 1.00000 93 -5.0795 1.00000 94 -5.0720 1.00000 95 -4.7877 1.00000 96 -4.6850 1.00000 97 -4.6774 1.00000 98 -4.6747 1.00000 99 -4.6698 1.00000 100 -4.6647 1.00000 101 -4.6406 1.00000 102 -4.6277 1.00000 103 -4.6249 1.00000 104 -4.6238 1.00000 105 -4.6206 1.00000 106 -4.6179 1.00000 107 -4.6173 1.00000 108 -4.6151 1.00000 109 -4.6127 1.00000 110 -4.6110 1.00000 111 -4.6078 1.00000 112 -4.5995 1.00000 113 -4.5516 1.00000 114 -4.4847 1.00000 115 -4.4838 1.00000 116 -4.4817 1.00000 117 -4.4796 1.00000 118 -4.4766 1.00000 119 -4.3702 1.00000 120 -4.2332 1.00000 121 -4.2029 1.00000 122 -4.1961 1.00000 123 -4.1907 1.00000 124 -4.1893 1.00000 125 -4.1871 1.00000 126 -4.1856 1.00000 127 -4.1783 1.00000 128 -4.1772 1.00000 129 -4.1144 1.00000 130 -4.1053 1.00000 131 -4.0916 1.00000 132 -4.0812 1.00000 133 -4.0512 1.00000 134 -4.0410 1.00000 135 -4.0347 1.00000 136 -4.0313 1.00000 137 -4.0292 1.00000 138 -4.0238 1.00000 139 -3.9972 1.00000 140 -3.8973 1.00000 141 -3.8908 1.00000 142 -3.8838 1.00000 143 -3.8813 1.00000 144 -3.8790 1.00000 145 -3.8743 1.00000 146 -3.8698 1.00000 147 -3.8662 1.00000 148 -3.8516 1.00000 149 -3.7989 1.00000 150 -3.7581 1.00000 151 -3.7569 1.00000 152 -3.6568 1.00000 153 -3.6527 1.00000 154 -3.6512 1.00000 155 -3.6489 1.00000 156 -3.6426 1.00000 157 -3.6233 1.00000 158 -3.5714 1.00000 159 -3.5629 1.00000 160 -3.5613 1.00000 161 -3.4151 1.00000 162 -3.4067 1.00000 163 -3.4008 1.00000 164 -3.3986 1.00000 165 -3.3945 1.00000 166 -3.3886 1.00000 167 -3.3274 1.00000 168 -3.3009 1.00000 169 -3.2997 1.00000 170 -3.2964 1.00000 171 -3.2859 1.00000 172 -3.2825 1.00000 173 -3.2786 1.00000 174 -3.2723 1.00000 175 -3.2307 1.00000 176 -3.2244 1.00000 177 -3.2205 1.00000 178 -3.2133 1.00000 179 -3.2121 1.00000 180 -3.2108 1.00000 181 -3.2073 1.00000 182 -3.2032 1.00000 183 -3.2029 1.00000 184 -3.2002 1.00000 185 -3.1988 1.00000 186 -3.1967 1.00000 187 -3.1944 1.00000 188 -3.1928 1.00000 189 -3.1921 1.00000 190 -3.1894 1.00000 191 -3.1840 1.00000 192 -3.1819 1.00000 193 -3.1801 1.00000 194 -3.1727 1.00000 195 -3.0850 1.00000 196 -3.0757 1.00000 197 -3.0645 1.00000 198 -3.0588 1.00000 199 -3.0562 1.00000 200 -3.0499 1.00000 201 -3.0401 1.00000 202 -3.0114 1.00000 203 -3.0015 1.00000 204 -2.9970 1.00000 205 -2.9948 1.00000 206 -2.9719 1.00000 207 -2.9534 1.00000 208 -2.9167 1.00000 209 -2.9075 1.00000 210 -2.9070 1.00000 211 -2.8946 1.00000 212 -2.8818 1.00000 213 -2.8743 1.00000 214 -2.8706 1.00000 215 -2.8499 1.00000 216 -2.7923 1.00000 217 -2.6950 1.00000 218 -2.5437 1.00000 219 -2.5010 1.00000 220 -2.4981 1.00000 221 -2.4965 1.00000 222 -2.4910 1.00000 223 -2.4886 1.00000 224 -2.4852 1.00000 225 -2.4268 1.00000 226 -2.4249 1.00000 227 -2.4208 1.00000 228 -2.4186 1.00000 229 -2.4151 1.00000 230 -2.4125 1.00000 231 -2.3723 1.00000 232 -2.3708 1.00000 233 -2.3629 1.00000 234 -2.3125 1.00000 235 -2.3030 1.00000 236 -2.2753 1.00000 237 -2.2289 1.00000 238 -2.2280 1.00000 239 -2.2180 1.00000 240 -2.2168 1.00000 241 -2.2137 1.00000 242 -2.2053 1.00000 243 -2.1386 1.00000 244 -2.1303 1.00000 245 -2.1267 1.00000 246 -2.1248 1.00000 247 -2.0895 1.00000 248 -2.0271 1.00000 249 -1.8538 1.00000 250 -1.8480 1.00000 251 -1.8450 1.00000 252 -1.8254 1.00000 253 -1.8230 1.00000 254 -1.8213 1.00000 255 -1.7928 1.00000 256 -1.7764 1.00000 257 -1.7674 1.00000 258 -1.7639 1.00000 259 -1.7531 1.00000 260 -1.7446 1.00000 261 -1.7422 1.00000 262 -1.7392 1.00000 263 -1.7195 1.00000 264 -1.7171 1.00000 265 -1.7148 1.00000 266 -1.7114 1.00000 267 -1.7088 1.00000 268 -1.7067 1.00000 269 -1.5569 1.00000 270 -1.5530 1.00000 271 -1.5474 1.00000 272 -1.5333 1.00000 273 -1.5220 1.00000 274 -1.5186 1.00000 275 -1.4985 1.00000 276 -1.4770 1.00000 277 -1.4730 1.00000 278 -1.4707 1.00000 279 -1.4549 1.00000 280 -1.4441 1.00000 281 -1.4251 1.00000 282 -1.4225 1.00000 283 -1.4178 1.00000 284 -1.4121 1.00000 285 -1.4062 1.00000 286 -1.3920 1.00000 287 -1.3832 1.00000 288 -1.2727 1.00000 289 -1.2674 1.00000 290 -1.2567 1.00000 291 -1.2516 1.00000 292 -1.2504 1.00000 293 -1.2474 1.00000 294 -1.2237 1.00000 295 -1.1565 1.00000 296 -1.1536 1.00000 297 -1.1434 1.00000 298 -0.9781 1.00000 299 -0.9486 1.00000 300 -0.9250 1.00000 301 -0.7629 1.00000 302 -0.7587 1.00000 303 -0.7373 1.00000 304 -0.7335 1.00000 305 -0.7310 1.00000 306 -0.7248 1.00000 307 -0.6774 1.00000 308 -0.6732 1.00000 309 -0.6175 1.00000 310 -0.5546 1.00000 311 -0.5345 1.00000 312 -0.5327 1.00000 313 -0.5290 1.00000 314 -0.5173 1.00000 315 -0.4601 1.00000 316 -0.4171 1.00000 317 -0.4124 1.00000 318 -0.3541 1.00003 319 -0.3337 1.00028 320 -0.3287 1.00047 321 -0.3254 1.00064 322 -0.2295 0.96343 323 -0.2129 0.79574 324 -0.1735 0.18363 325 -0.1734 0.18132 326 -0.1649 0.08858 327 -0.1558 0.01996 328 -0.1545 0.01265 329 -0.1536 0.00778 330 -0.1517 -0.00090 331 -0.1489 -0.01165 332 -0.1447 -0.02357 333 -0.1434 -0.02642 334 -0.1406 -0.03078 335 -0.1210 -0.02940 336 -0.1033 -0.01388 337 -0.1006 -0.01194 338 -0.0965 -0.00933 339 0.0353 -0.00000 340 0.0570 -0.00000 341 0.0752 -0.00000 342 0.0795 -0.00000 343 0.0810 -0.00000 344 0.0813 -0.00000 345 0.0826 -0.00000 346 0.0879 -0.00000 347 0.0983 -0.00000 348 0.0992 -0.00000 349 0.1051 -0.00000 350 0.1083 -0.00000 351 0.1107 -0.00000 352 0.1123 -0.00000 353 0.2554 -0.00000 354 0.3752 -0.00000 355 0.3761 -0.00000 356 0.3897 -0.00000 357 0.4103 -0.00000 358 0.4110 -0.00000 359 0.4152 -0.00000 360 0.5513 -0.00000 361 0.7302 -0.00000 362 0.7566 -0.00000 363 0.8089 -0.00000 364 1.8613 0.00000 365 1.8645 0.00000 366 1.8667 0.00000 367 1.8688 0.00000 368 1.8693 0.00000 369 1.8696 0.00000 370 2.0405 0.00000 371 2.1428 0.00000 372 2.1799 0.00000 373 2.1904 0.00000 374 2.1947 0.00000 375 2.2008 0.00000 376 2.2083 0.00000 377 2.2183 0.00000 378 2.3267 0.00000 379 2.3855 0.00000 380 2.3930 0.00000 381 2.4002 0.00000 382 2.4056 0.00000 383 2.4108 0.00000 384 2.4719 0.00000 385 2.5356 0.00000 386 2.5408 0.00000 387 2.5758 0.00000 388 2.8715 0.00000 389 2.8801 0.00000 390 2.8840 0.00000 391 3.3513 0.00000 392 3.4858 0.00000 393 3.5069 0.00000 394 3.5137 0.00000 395 3.5341 0.00000 396 3.5805 0.00000 397 3.7748 0.00000 398 4.3342 0.00000 399 4.3756 0.00000 400 4.5109 0.00000 401 4.5198 0.00000 402 4.5409 0.00000 403 4.5536 0.00000 404 4.8255 0.00000 405 4.9179 0.00000 406 5.2506 0.00000 407 5.2972 0.00000 408 5.3407 0.00000 409 5.3609 0.00000 410 5.3756 0.00000 411 5.4213 0.00000 412 5.4439 0.00000 413 5.5221 0.00000 414 5.6553 0.00000 415 5.7774 0.00000 416 5.8016 0.00000 417 5.8516 0.00000 418 5.8866 0.00000 419 5.9156 0.00000 420 5.9482 0.00000 421 6.0261 0.00000 422 6.1740 0.00000 423 6.3385 0.00000 424 6.3865 0.00000 425 6.4283 0.00000 426 6.4457 0.00000 427 6.4587 0.00000 428 6.4782 0.00000 429 6.5079 0.00000 430 6.6483 0.00000 431 6.7047 0.00000 432 6.7886 0.00000 433 6.8322 0.00000 434 6.8485 0.00000 435 6.8845 0.00000 436 6.9077 0.00000 437 7.0457 0.00000 438 7.1321 0.00000 439 7.1624 0.00000 440 7.1839 0.00000 441 7.2385 0.00000 442 7.2890 0.00000 443 7.3296 0.00000 444 7.3700 0.00000 445 7.3814 0.00000 446 7.4124 0.00000 447 7.4770 0.00000 448 7.5028 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.7728 1.00000 2 -21.4281 1.00000 3 -21.0539 1.00000 4 -20.9323 1.00000 5 -12.5399 1.00000 6 -9.5688 1.00000 7 -9.4348 1.00000 8 -9.2008 1.00000 9 -8.8863 1.00000 10 -8.2803 1.00000 11 -8.2734 1.00000 12 -8.2119 1.00000 13 -7.7678 1.00000 14 -7.5597 1.00000 15 -7.3906 1.00000 16 -7.3841 1.00000 17 -7.2865 1.00000 18 -7.2454 1.00000 19 -7.0800 1.00000 20 -7.0528 1.00000 21 -7.0497 1.00000 22 -7.0409 1.00000 23 -7.0332 1.00000 24 -6.8738 1.00000 25 -6.8680 1.00000 26 -6.8129 1.00000 27 -6.7180 1.00000 28 -6.7093 1.00000 29 -6.6831 1.00000 30 -6.6522 1.00000 31 -6.6456 1.00000 32 -6.6003 1.00000 33 -6.5364 1.00000 34 -6.5220 1.00000 35 -6.4805 1.00000 36 -6.4299 1.00000 37 -6.4223 1.00000 38 -6.3961 1.00000 39 -6.3152 1.00000 40 -6.3102 1.00000 41 -6.3055 1.00000 42 -6.2841 1.00000 43 -6.2766 1.00000 44 -6.1748 1.00000 45 -6.1696 1.00000 46 -6.1509 1.00000 47 -6.1037 1.00000 48 -6.0639 1.00000 49 -6.0559 1.00000 50 -6.0002 1.00000 51 -5.9979 1.00000 52 -5.9749 1.00000 53 -5.9664 1.00000 54 -5.9457 1.00000 55 -5.9413 1.00000 56 -5.9266 1.00000 57 -5.9118 1.00000 58 -5.9063 1.00000 59 -5.9018 1.00000 60 -5.8974 1.00000 61 -5.8940 1.00000 62 -5.8922 1.00000 63 -5.8818 1.00000 64 -5.8123 1.00000 65 -5.8062 1.00000 66 -5.7587 1.00000 67 -5.7343 1.00000 68 -5.7130 1.00000 69 -5.6658 1.00000 70 -5.6382 1.00000 71 -5.6082 1.00000 72 -5.5577 1.00000 73 -5.5488 1.00000 74 -5.5423 1.00000 75 -5.5212 1.00000 76 -5.4827 1.00000 77 -5.4779 1.00000 78 -5.3536 1.00000 79 -5.3493 1.00000 80 -5.2518 1.00000 81 -5.2369 1.00000 82 -5.1970 1.00000 83 -5.1820 1.00000 84 -5.1629 1.00000 85 -5.1335 1.00000 86 -5.1166 1.00000 87 -5.0893 1.00000 88 -5.0282 1.00000 89 -5.0197 1.00000 90 -5.0058 1.00000 91 -4.9995 1.00000 92 -4.9706 1.00000 93 -4.9536 1.00000 94 -4.9342 1.00000 95 -4.9248 1.00000 96 -4.8893 1.00000 97 -4.8518 1.00000 98 -4.8317 1.00000 99 -4.7941 1.00000 100 -4.7711 1.00000 101 -4.7333 1.00000 102 -4.7284 1.00000 103 -4.7162 1.00000 104 -4.6984 1.00000 105 -4.6906 1.00000 106 -4.6650 1.00000 107 -4.6505 1.00000 108 -4.6031 1.00000 109 -4.5714 1.00000 110 -4.5590 1.00000 111 -4.5410 1.00000 112 -4.5286 1.00000 113 -4.5065 1.00000 114 -4.4865 1.00000 115 -4.4554 1.00000 116 -4.4305 1.00000 117 -4.3910 1.00000 118 -4.3177 1.00000 119 -4.3145 1.00000 120 -4.3091 1.00000 121 -4.2760 1.00000 122 -4.2662 1.00000 123 -4.2194 1.00000 124 -4.1911 1.00000 125 -4.1469 1.00000 126 -4.1180 1.00000 127 -4.1089 1.00000 128 -4.1050 1.00000 129 -4.1006 1.00000 130 -4.0735 1.00000 131 -4.0539 1.00000 132 -4.0126 1.00000 133 -4.0055 1.00000 134 -4.0029 1.00000 135 -3.9965 1.00000 136 -3.9889 1.00000 137 -3.9475 1.00000 138 -3.9372 1.00000 139 -3.9258 1.00000 140 -3.9135 1.00000 141 -3.9090 1.00000 142 -3.8816 1.00000 143 -3.8791 1.00000 144 -3.8522 1.00000 145 -3.8212 1.00000 146 -3.8094 1.00000 147 -3.7907 1.00000 148 -3.7195 1.00000 149 -3.7107 1.00000 150 -3.7027 1.00000 151 -3.6993 1.00000 152 -3.6893 1.00000 153 -3.6839 1.00000 154 -3.6610 1.00000 155 -3.6218 1.00000 156 -3.6196 1.00000 157 -3.5976 1.00000 158 -3.5741 1.00000 159 -3.5665 1.00000 160 -3.5504 1.00000 161 -3.5383 1.00000 162 -3.5071 1.00000 163 -3.5032 1.00000 164 -3.4955 1.00000 165 -3.4867 1.00000 166 -3.4838 1.00000 167 -3.4748 1.00000 168 -3.4466 1.00000 169 -3.4390 1.00000 170 -3.4312 1.00000 171 -3.3818 1.00000 172 -3.3788 1.00000 173 -3.3602 1.00000 174 -3.3497 1.00000 175 -3.3476 1.00000 176 -3.3329 1.00000 177 -3.3214 1.00000 178 -3.3158 1.00000 179 -3.3022 1.00000 180 -3.2918 1.00000 181 -3.2860 1.00000 182 -3.2351 1.00000 183 -3.2269 1.00000 184 -3.2060 1.00000 185 -3.1901 1.00000 186 -3.1825 1.00000 187 -3.1752 1.00000 188 -3.1651 1.00000 189 -3.1537 1.00000 190 -3.1414 1.00000 191 -3.1362 1.00000 192 -3.1326 1.00000 193 -3.1291 1.00000 194 -3.1108 1.00000 195 -3.1079 1.00000 196 -3.1001 1.00000 197 -3.0847 1.00000 198 -3.0537 1.00000 199 -3.0289 1.00000 200 -2.9554 1.00000 201 -2.9326 1.00000 202 -2.9185 1.00000 203 -2.8696 1.00000 204 -2.8490 1.00000 205 -2.8430 1.00000 206 -2.8286 1.00000 207 -2.8189 1.00000 208 -2.8035 1.00000 209 -2.7424 1.00000 210 -2.7249 1.00000 211 -2.7101 1.00000 212 -2.7041 1.00000 213 -2.7016 1.00000 214 -2.6720 1.00000 215 -2.6363 1.00000 216 -2.5583 1.00000 217 -2.5427 1.00000 218 -2.5402 1.00000 219 -2.5323 1.00000 220 -2.5189 1.00000 221 -2.4724 1.00000 222 -2.3864 1.00000 223 -2.3717 1.00000 224 -2.3671 1.00000 225 -2.3647 1.00000 226 -2.3615 1.00000 227 -2.3582 1.00000 228 -2.3533 1.00000 229 -2.3470 1.00000 230 -2.3414 1.00000 231 -2.3355 1.00000 232 -2.3232 1.00000 233 -2.2965 1.00000 234 -2.2780 1.00000 235 -2.2604 1.00000 236 -2.2564 1.00000 237 -2.2315 1.00000 238 -2.1689 1.00000 239 -2.1653 1.00000 240 -2.1577 1.00000 241 -2.1557 1.00000 242 -2.1130 1.00000 243 -2.0976 1.00000 244 -2.0726 1.00000 245 -2.0253 1.00000 246 -1.9896 1.00000 247 -1.9587 1.00000 248 -1.9514 1.00000 249 -1.9260 1.00000 250 -1.9147 1.00000 251 -1.8919 1.00000 252 -1.8866 1.00000 253 -1.8071 1.00000 254 -1.8040 1.00000 255 -1.7819 1.00000 256 -1.7656 1.00000 257 -1.7097 1.00000 258 -1.7040 1.00000 259 -1.6177 1.00000 260 -1.5999 1.00000 261 -1.5963 1.00000 262 -1.5799 1.00000 263 -1.5779 1.00000 264 -1.5600 1.00000 265 -1.5586 1.00000 266 -1.5117 1.00000 267 -1.5043 1.00000 268 -1.4282 1.00000 269 -1.4097 1.00000 270 -1.3962 1.00000 271 -1.3903 1.00000 272 -1.3841 1.00000 273 -1.3668 1.00000 274 -1.3423 1.00000 275 -1.3341 1.00000 276 -1.3143 1.00000 277 -1.3070 1.00000 278 -1.3015 1.00000 279 -1.2949 1.00000 280 -1.2890 1.00000 281 -1.2655 1.00000 282 -1.2586 1.00000 283 -1.2498 1.00000 284 -1.2228 1.00000 285 -1.2022 1.00000 286 -1.1915 1.00000 287 -1.1777 1.00000 288 -1.1517 1.00000 289 -1.1319 1.00000 290 -1.0978 1.00000 291 -1.0948 1.00000 292 -1.0529 1.00000 293 -1.0407 1.00000 294 -1.0347 1.00000 295 -1.0326 1.00000 296 -1.0207 1.00000 297 -0.9845 1.00000 298 -0.8782 1.00000 299 -0.8683 1.00000 300 -0.8363 1.00000 301 -0.8283 1.00000 302 -0.8132 1.00000 303 -0.8087 1.00000 304 -0.7882 1.00000 305 -0.7666 1.00000 306 -0.7452 1.00000 307 -0.7112 1.00000 308 -0.6976 1.00000 309 -0.6821 1.00000 310 -0.6448 1.00000 311 -0.6300 1.00000 312 -0.6273 1.00000 313 -0.6108 1.00000 314 -0.5794 1.00000 315 -0.5649 1.00000 316 -0.5607 1.00000 317 -0.5229 1.00000 318 -0.5121 1.00000 319 -0.5010 1.00000 320 -0.4929 1.00000 321 -0.4520 1.00000 322 -0.4402 1.00000 323 -0.4134 1.00000 324 -0.4020 1.00000 325 -0.3844 1.00000 326 -0.3793 1.00000 327 -0.3752 1.00000 328 -0.3664 1.00001 329 -0.3606 1.00001 330 -0.3356 1.00023 331 -0.3293 1.00044 332 -0.3174 1.00134 333 -0.3143 1.00174 334 -0.3059 1.00344 335 -0.2960 1.00700 336 -0.2505 1.03389 337 -0.2120 0.78368 338 -0.1905 0.44105 339 -0.1833 0.32324 340 -0.1681 0.12020 341 -0.1315 -0.03537 342 -0.1255 -0.03280 343 -0.1183 -0.02703 344 -0.1144 -0.02339 345 -0.1111 -0.02042 346 -0.1037 -0.01418 347 -0.0847 -0.00419 348 -0.0817 -0.00334 349 0.0395 -0.00000 350 0.0728 -0.00000 351 0.0777 -0.00000 352 0.1072 -0.00000 353 0.1170 -0.00000 354 0.1358 -0.00000 355 0.1479 -0.00000 356 0.1520 -0.00000 357 0.3647 -0.00000 358 0.4572 -0.00000 359 0.4754 -0.00000 360 0.4776 -0.00000 361 0.5783 -0.00000 362 0.6244 -0.00000 363 0.6552 -0.00000 364 0.6620 -0.00000 365 0.7544 -0.00000 366 1.2957 0.00000 367 1.4082 0.00000 368 1.4147 0.00000 369 1.5015 0.00000 370 1.5858 0.00000 371 1.6840 0.00000 372 1.7241 0.00000 373 1.7824 0.00000 374 1.7845 0.00000 375 1.8851 0.00000 376 1.9894 0.00000 377 2.1064 0.00000 378 2.1199 0.00000 379 2.2834 0.00000 380 2.3003 0.00000 381 2.7175 0.00000 382 2.7759 0.00000 383 2.7917 0.00000 384 2.8386 0.00000 385 2.9878 0.00000 386 3.0721 0.00000 387 3.3148 0.00000 388 3.3285 0.00000 389 3.3404 0.00000 390 3.3867 0.00000 391 3.6047 0.00000 392 3.7956 0.00000 393 3.8627 0.00000 394 3.9796 0.00000 395 4.0170 0.00000 396 4.0899 0.00000 397 4.1089 0.00000 398 4.1445 0.00000 399 4.2525 0.00000 400 4.2764 0.00000 401 4.7294 0.00000 402 4.9313 0.00000 403 5.0570 0.00000 404 5.0645 0.00000 405 5.2094 0.00000 406 5.2563 0.00000 407 5.3585 0.00000 408 5.4029 0.00000 409 5.4308 0.00000 410 5.4629 0.00000 411 5.4812 0.00000 412 5.5625 0.00000 413 5.6118 0.00000 414 5.7385 0.00000 415 5.7719 0.00000 416 5.8520 0.00000 417 5.8940 0.00000 418 5.9376 0.00000 419 5.9521 0.00000 420 5.9794 0.00000 421 5.9915 0.00000 422 5.9989 0.00000 423 6.0084 0.00000 424 6.0464 0.00000 425 6.0827 0.00000 426 6.1213 0.00000 427 6.1645 0.00000 428 6.3435 0.00000 429 6.3856 0.00000 430 6.4733 0.00000 431 6.4961 0.00000 432 6.5403 0.00000 433 6.6784 0.00000 434 6.7148 0.00000 435 6.7385 0.00000 436 6.7776 0.00000 437 6.8097 0.00000 438 6.8289 0.00000 439 6.8552 0.00000 440 6.8812 0.00000 441 6.9469 0.00000 442 6.9859 0.00000 443 7.0129 0.00000 444 7.0347 0.00000 445 7.1021 0.00000 446 7.1437 0.00000 447 7.2398 0.00000 448 7.3008 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.7728 1.00000 2 -21.4281 1.00000 3 -21.0539 1.00000 4 -20.9323 1.00000 5 -12.5398 1.00000 6 -9.5692 1.00000 7 -9.4344 1.00000 8 -9.2012 1.00000 9 -8.8860 1.00000 10 -8.2799 1.00000 11 -8.2743 1.00000 12 -8.2118 1.00000 13 -7.7680 1.00000 14 -7.5555 1.00000 15 -7.3915 1.00000 16 -7.3846 1.00000 17 -7.2891 1.00000 18 -7.2516 1.00000 19 -7.0805 1.00000 20 -7.0540 1.00000 21 -7.0514 1.00000 22 -7.0377 1.00000 23 -7.0261 1.00000 24 -6.8717 1.00000 25 -6.8665 1.00000 26 -6.8133 1.00000 27 -6.7162 1.00000 28 -6.7090 1.00000 29 -6.6806 1.00000 30 -6.6512 1.00000 31 -6.6443 1.00000 32 -6.6151 1.00000 33 -6.5343 1.00000 34 -6.5200 1.00000 35 -6.4754 1.00000 36 -6.4285 1.00000 37 -6.4257 1.00000 38 -6.3909 1.00000 39 -6.3214 1.00000 40 -6.3081 1.00000 41 -6.3031 1.00000 42 -6.2818 1.00000 43 -6.2778 1.00000 44 -6.1716 1.00000 45 -6.1676 1.00000 46 -6.1524 1.00000 47 -6.1119 1.00000 48 -6.0667 1.00000 49 -6.0611 1.00000 50 -6.0029 1.00000 51 -5.9989 1.00000 52 -5.9741 1.00000 53 -5.9676 1.00000 54 -5.9467 1.00000 55 -5.9352 1.00000 56 -5.9258 1.00000 57 -5.9146 1.00000 58 -5.9107 1.00000 59 -5.9030 1.00000 60 -5.9007 1.00000 61 -5.8933 1.00000 62 -5.8920 1.00000 63 -5.8889 1.00000 64 -5.8112 1.00000 65 -5.8034 1.00000 66 -5.7573 1.00000 67 -5.7345 1.00000 68 -5.7090 1.00000 69 -5.6657 1.00000 70 -5.6381 1.00000 71 -5.6005 1.00000 72 -5.5569 1.00000 73 -5.5519 1.00000 74 -5.5428 1.00000 75 -5.5160 1.00000 76 -5.4806 1.00000 77 -5.4790 1.00000 78 -5.3553 1.00000 79 -5.3518 1.00000 80 -5.2383 1.00000 81 -5.2359 1.00000 82 -5.2006 1.00000 83 -5.1796 1.00000 84 -5.1613 1.00000 85 -5.1353 1.00000 86 -5.1145 1.00000 87 -5.0926 1.00000 88 -5.0331 1.00000 89 -5.0218 1.00000 90 -5.0000 1.00000 91 -4.9952 1.00000 92 -4.9687 1.00000 93 -4.9552 1.00000 94 -4.9379 1.00000 95 -4.9263 1.00000 96 -4.8978 1.00000 97 -4.8399 1.00000 98 -4.8300 1.00000 99 -4.7916 1.00000 100 -4.7692 1.00000 101 -4.7472 1.00000 102 -4.7302 1.00000 103 -4.7191 1.00000 104 -4.6979 1.00000 105 -4.6895 1.00000 106 -4.6664 1.00000 107 -4.6478 1.00000 108 -4.5975 1.00000 109 -4.5725 1.00000 110 -4.5586 1.00000 111 -4.5424 1.00000 112 -4.5220 1.00000 113 -4.5041 1.00000 114 -4.4977 1.00000 115 -4.4545 1.00000 116 -4.4360 1.00000 117 -4.4019 1.00000 118 -4.3220 1.00000 119 -4.3131 1.00000 120 -4.3051 1.00000 121 -4.2779 1.00000 122 -4.2616 1.00000 123 -4.2014 1.00000 124 -4.1945 1.00000 125 -4.1521 1.00000 126 -4.1166 1.00000 127 -4.1114 1.00000 128 -4.1064 1.00000 129 -4.0983 1.00000 130 -4.0724 1.00000 131 -4.0565 1.00000 132 -4.0177 1.00000 133 -4.0056 1.00000 134 -4.0035 1.00000 135 -3.9984 1.00000 136 -3.9868 1.00000 137 -3.9546 1.00000 138 -3.9378 1.00000 139 -3.9266 1.00000 140 -3.9097 1.00000 141 -3.9027 1.00000 142 -3.8799 1.00000 143 -3.8763 1.00000 144 -3.8462 1.00000 145 -3.8344 1.00000 146 -3.8131 1.00000 147 -3.7768 1.00000 148 -3.7211 1.00000 149 -3.7132 1.00000 150 -3.7024 1.00000 151 -3.6991 1.00000 152 -3.6890 1.00000 153 -3.6857 1.00000 154 -3.6605 1.00000 155 -3.6251 1.00000 156 -3.6186 1.00000 157 -3.5968 1.00000 158 -3.5724 1.00000 159 -3.5660 1.00000 160 -3.5499 1.00000 161 -3.5412 1.00000 162 -3.5062 1.00000 163 -3.4982 1.00000 164 -3.4952 1.00000 165 -3.4864 1.00000 166 -3.4802 1.00000 167 -3.4727 1.00000 168 -3.4434 1.00000 169 -3.4339 1.00000 170 -3.4297 1.00000 171 -3.3810 1.00000 172 -3.3782 1.00000 173 -3.3615 1.00000 174 -3.3494 1.00000 175 -3.3429 1.00000 176 -3.3341 1.00000 177 -3.3158 1.00000 178 -3.3109 1.00000 179 -3.3013 1.00000 180 -3.2899 1.00000 181 -3.2870 1.00000 182 -3.2391 1.00000 183 -3.2244 1.00000 184 -3.2059 1.00000 185 -3.1897 1.00000 186 -3.1854 1.00000 187 -3.1754 1.00000 188 -3.1641 1.00000 189 -3.1553 1.00000 190 -3.1438 1.00000 191 -3.1398 1.00000 192 -3.1352 1.00000 193 -3.1323 1.00000 194 -3.1155 1.00000 195 -3.1094 1.00000 196 -3.0948 1.00000 197 -3.0868 1.00000 198 -3.0558 1.00000 199 -3.0301 1.00000 200 -2.9575 1.00000 201 -2.9297 1.00000 202 -2.9193 1.00000 203 -2.8701 1.00000 204 -2.8456 1.00000 205 -2.8428 1.00000 206 -2.8266 1.00000 207 -2.8192 1.00000 208 -2.8041 1.00000 209 -2.7380 1.00000 210 -2.7341 1.00000 211 -2.7204 1.00000 212 -2.7046 1.00000 213 -2.6974 1.00000 214 -2.6756 1.00000 215 -2.6177 1.00000 216 -2.5567 1.00000 217 -2.5439 1.00000 218 -2.5419 1.00000 219 -2.5340 1.00000 220 -2.5176 1.00000 221 -2.4916 1.00000 222 -2.3813 1.00000 223 -2.3792 1.00000 224 -2.3708 1.00000 225 -2.3655 1.00000 226 -2.3627 1.00000 227 -2.3576 1.00000 228 -2.3501 1.00000 229 -2.3431 1.00000 230 -2.3379 1.00000 231 -2.3316 1.00000 232 -2.3225 1.00000 233 -2.2957 1.00000 234 -2.2723 1.00000 235 -2.2680 1.00000 236 -2.2557 1.00000 237 -2.2457 1.00000 238 -2.1678 1.00000 239 -2.1654 1.00000 240 -2.1562 1.00000 241 -2.1520 1.00000 242 -2.1138 1.00000 243 -2.0959 1.00000 244 -2.0829 1.00000 245 -2.0078 1.00000 246 -1.9870 1.00000 247 -1.9596 1.00000 248 -1.9525 1.00000 249 -1.9287 1.00000 250 -1.9147 1.00000 251 -1.8935 1.00000 252 -1.8896 1.00000 253 -1.8085 1.00000 254 -1.8042 1.00000 255 -1.7790 1.00000 256 -1.7731 1.00000 257 -1.7089 1.00000 258 -1.7043 1.00000 259 -1.6200 1.00000 260 -1.6009 1.00000 261 -1.5920 1.00000 262 -1.5772 1.00000 263 -1.5751 1.00000 264 -1.5609 1.00000 265 -1.5590 1.00000 266 -1.5103 1.00000 267 -1.4989 1.00000 268 -1.4222 1.00000 269 -1.4189 1.00000 270 -1.3961 1.00000 271 -1.3923 1.00000 272 -1.3837 1.00000 273 -1.3635 1.00000 274 -1.3426 1.00000 275 -1.3381 1.00000 276 -1.3100 1.00000 277 -1.3077 1.00000 278 -1.3002 1.00000 279 -1.2957 1.00000 280 -1.2888 1.00000 281 -1.2651 1.00000 282 -1.2584 1.00000 283 -1.2457 1.00000 284 -1.2242 1.00000 285 -1.1994 1.00000 286 -1.1921 1.00000 287 -1.1800 1.00000 288 -1.1525 1.00000 289 -1.1383 1.00000 290 -1.0981 1.00000 291 -1.0955 1.00000 292 -1.0559 1.00000 293 -1.0421 1.00000 294 -1.0342 1.00000 295 -1.0291 1.00000 296 -1.0217 1.00000 297 -0.9823 1.00000 298 -0.8767 1.00000 299 -0.8681 1.00000 300 -0.8412 1.00000 301 -0.8286 1.00000 302 -0.8155 1.00000 303 -0.8085 1.00000 304 -0.7716 1.00000 305 -0.7666 1.00000 306 -0.7506 1.00000 307 -0.7116 1.00000 308 -0.6966 1.00000 309 -0.6824 1.00000 310 -0.6439 1.00000 311 -0.6322 1.00000 312 -0.6281 1.00000 313 -0.6063 1.00000 314 -0.5786 1.00000 315 -0.5651 1.00000 316 -0.5620 1.00000 317 -0.5260 1.00000 318 -0.5060 1.00000 319 -0.5042 1.00000 320 -0.4892 1.00000 321 -0.4511 1.00000 322 -0.4387 1.00000 323 -0.4162 1.00000 324 -0.3993 1.00000 325 -0.3842 1.00000 326 -0.3819 1.00000 327 -0.3743 1.00000 328 -0.3671 1.00001 329 -0.3580 1.00002 330 -0.3367 1.00021 331 -0.3288 1.00046 332 -0.3180 1.00126 333 -0.3162 1.00149 334 -0.3089 1.00273 335 -0.2993 1.00560 336 -0.2568 1.03532 337 -0.2159 0.83425 338 -0.1937 0.49562 339 -0.1849 0.34942 340 -0.1692 0.13152 341 -0.1303 -0.03509 342 -0.1250 -0.03246 343 -0.1208 -0.02921 344 -0.1160 -0.02493 345 -0.1121 -0.02131 346 -0.1063 -0.01629 347 -0.0836 -0.00385 348 -0.0823 -0.00350 349 0.0410 -0.00000 350 0.0737 -0.00000 351 0.0807 -0.00000 352 0.1081 -0.00000 353 0.1233 -0.00000 354 0.1377 -0.00000 355 0.1483 -0.00000 356 0.1544 -0.00000 357 0.3603 -0.00000 358 0.4612 -0.00000 359 0.4762 -0.00000 360 0.4778 -0.00000 361 0.5748 -0.00000 362 0.6223 -0.00000 363 0.6535 -0.00000 364 0.6658 -0.00000 365 0.7596 -0.00000 366 1.2983 0.00000 367 1.4074 0.00000 368 1.4155 0.00000 369 1.5020 0.00000 370 1.5894 0.00000 371 1.6795 0.00000 372 1.7385 0.00000 373 1.7826 0.00000 374 1.7835 0.00000 375 1.8832 0.00000 376 1.9830 0.00000 377 2.1056 0.00000 378 2.1157 0.00000 379 2.2833 0.00000 380 2.2971 0.00000 381 2.7187 0.00000 382 2.7807 0.00000 383 2.7959 0.00000 384 2.8166 0.00000 385 2.9981 0.00000 386 3.1047 0.00000 387 3.2932 0.00000 388 3.3300 0.00000 389 3.3323 0.00000 390 3.3860 0.00000 391 3.6009 0.00000 392 3.7723 0.00000 393 3.8850 0.00000 394 3.9907 0.00000 395 4.0112 0.00000 396 4.0868 0.00000 397 4.1110 0.00000 398 4.1432 0.00000 399 4.2467 0.00000 400 4.2829 0.00000 401 4.7511 0.00000 402 4.8914 0.00000 403 5.0559 0.00000 404 5.0640 0.00000 405 5.2121 0.00000 406 5.2832 0.00000 407 5.3561 0.00000 408 5.3956 0.00000 409 5.4382 0.00000 410 5.4714 0.00000 411 5.4869 0.00000 412 5.5441 0.00000 413 5.6386 0.00000 414 5.7351 0.00000 415 5.7579 0.00000 416 5.8567 0.00000 417 5.8892 0.00000 418 5.9303 0.00000 419 5.9525 0.00000 420 5.9672 0.00000 421 5.9876 0.00000 422 5.9995 0.00000 423 6.0071 0.00000 424 6.0234 0.00000 425 6.0582 0.00000 426 6.1219 0.00000 427 6.2106 0.00000 428 6.3362 0.00000 429 6.4250 0.00000 430 6.4681 0.00000 431 6.4876 0.00000 432 6.5425 0.00000 433 6.6429 0.00000 434 6.7165 0.00000 435 6.7495 0.00000 436 6.7769 0.00000 437 6.8025 0.00000 438 6.8270 0.00000 439 6.8806 0.00000 440 6.9269 0.00000 441 6.9534 0.00000 442 6.9718 0.00000 443 6.9972 0.00000 444 7.0324 0.00000 445 7.0612 0.00000 446 7.1684 0.00000 447 7.2666 0.00000 448 7.3143 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.7728 1.00000 2 -21.4280 1.00000 3 -21.0540 1.00000 4 -20.9323 1.00000 5 -12.5399 1.00000 6 -9.5698 1.00000 7 -9.4342 1.00000 8 -9.2006 1.00000 9 -8.8865 1.00000 10 -8.2773 1.00000 11 -8.2753 1.00000 12 -8.2128 1.00000 13 -7.7723 1.00000 14 -7.5462 1.00000 15 -7.3903 1.00000 16 -7.3832 1.00000 17 -7.2888 1.00000 18 -7.2561 1.00000 19 -7.0797 1.00000 20 -7.0551 1.00000 21 -7.0529 1.00000 22 -7.0457 1.00000 23 -7.0279 1.00000 24 -6.8739 1.00000 25 -6.8653 1.00000 26 -6.8110 1.00000 27 -6.7189 1.00000 28 -6.7109 1.00000 29 -6.6768 1.00000 30 -6.6516 1.00000 31 -6.6439 1.00000 32 -6.6017 1.00000 33 -6.5381 1.00000 34 -6.5177 1.00000 35 -6.4835 1.00000 36 -6.4283 1.00000 37 -6.4218 1.00000 38 -6.4003 1.00000 39 -6.3196 1.00000 40 -6.3095 1.00000 41 -6.3048 1.00000 42 -6.2857 1.00000 43 -6.2758 1.00000 44 -6.1738 1.00000 45 -6.1701 1.00000 46 -6.1550 1.00000 47 -6.1120 1.00000 48 -6.0617 1.00000 49 -6.0560 1.00000 50 -5.9996 1.00000 51 -5.9940 1.00000 52 -5.9714 1.00000 53 -5.9645 1.00000 54 -5.9426 1.00000 55 -5.9365 1.00000 56 -5.9318 1.00000 57 -5.9175 1.00000 58 -5.9073 1.00000 59 -5.9033 1.00000 60 -5.8949 1.00000 61 -5.8926 1.00000 62 -5.8901 1.00000 63 -5.8878 1.00000 64 -5.8094 1.00000 65 -5.8038 1.00000 66 -5.7505 1.00000 67 -5.7354 1.00000 68 -5.7046 1.00000 69 -5.6696 1.00000 70 -5.6370 1.00000 71 -5.6044 1.00000 72 -5.5550 1.00000 73 -5.5501 1.00000 74 -5.5423 1.00000 75 -5.5215 1.00000 76 -5.4855 1.00000 77 -5.4804 1.00000 78 -5.3516 1.00000 79 -5.3496 1.00000 80 -5.2549 1.00000 81 -5.2366 1.00000 82 -5.1884 1.00000 83 -5.1774 1.00000 84 -5.1667 1.00000 85 -5.1327 1.00000 86 -5.1164 1.00000 87 -5.0882 1.00000 88 -5.0302 1.00000 89 -5.0187 1.00000 90 -5.0050 1.00000 91 -4.9997 1.00000 92 -4.9725 1.00000 93 -4.9566 1.00000 94 -4.9304 1.00000 95 -4.9236 1.00000 96 -4.9031 1.00000 97 -4.8381 1.00000 98 -4.8342 1.00000 99 -4.7926 1.00000 100 -4.7727 1.00000 101 -4.7568 1.00000 102 -4.7285 1.00000 103 -4.7149 1.00000 104 -4.6937 1.00000 105 -4.6910 1.00000 106 -4.6747 1.00000 107 -4.6517 1.00000 108 -4.5882 1.00000 109 -4.5710 1.00000 110 -4.5589 1.00000 111 -4.5417 1.00000 112 -4.5152 1.00000 113 -4.5066 1.00000 114 -4.4932 1.00000 115 -4.4561 1.00000 116 -4.4375 1.00000 117 -4.4057 1.00000 118 -4.3258 1.00000 119 -4.3166 1.00000 120 -4.3084 1.00000 121 -4.2728 1.00000 122 -4.2575 1.00000 123 -4.1963 1.00000 124 -4.1850 1.00000 125 -4.1578 1.00000 126 -4.1229 1.00000 127 -4.1057 1.00000 128 -4.1002 1.00000 129 -4.0953 1.00000 130 -4.0755 1.00000 131 -4.0651 1.00000 132 -4.0048 1.00000 133 -4.0038 1.00000 134 -3.9991 1.00000 135 -3.9918 1.00000 136 -3.9794 1.00000 137 -3.9442 1.00000 138 -3.9408 1.00000 139 -3.9260 1.00000 140 -3.9178 1.00000 141 -3.9071 1.00000 142 -3.8887 1.00000 143 -3.8783 1.00000 144 -3.8395 1.00000 145 -3.8338 1.00000 146 -3.8185 1.00000 147 -3.7839 1.00000 148 -3.7171 1.00000 149 -3.7117 1.00000 150 -3.6998 1.00000 151 -3.6967 1.00000 152 -3.6905 1.00000 153 -3.6879 1.00000 154 -3.6599 1.00000 155 -3.6184 1.00000 156 -3.6171 1.00000 157 -3.5971 1.00000 158 -3.5789 1.00000 159 -3.5734 1.00000 160 -3.5474 1.00000 161 -3.5417 1.00000 162 -3.5135 1.00000 163 -3.5045 1.00000 164 -3.4984 1.00000 165 -3.4929 1.00000 166 -3.4903 1.00000 167 -3.4765 1.00000 168 -3.4561 1.00000 169 -3.4507 1.00000 170 -3.4332 1.00000 171 -3.3857 1.00000 172 -3.3799 1.00000 173 -3.3632 1.00000 174 -3.3589 1.00000 175 -3.3447 1.00000 176 -3.3387 1.00000 177 -3.3260 1.00000 178 -3.3205 1.00000 179 -3.3064 1.00000 180 -3.2927 1.00000 181 -3.2892 1.00000 182 -3.2346 1.00000 183 -3.2245 1.00000 184 -3.2110 1.00000 185 -3.1867 1.00000 186 -3.1796 1.00000 187 -3.1747 1.00000 188 -3.1643 1.00000 189 -3.1443 1.00000 190 -3.1400 1.00000 191 -3.1360 1.00000 192 -3.1206 1.00000 193 -3.1135 1.00000 194 -3.1092 1.00000 195 -3.1049 1.00000 196 -3.0952 1.00000 197 -3.0780 1.00000 198 -3.0431 1.00000 199 -3.0282 1.00000 200 -2.9495 1.00000 201 -2.9302 1.00000 202 -2.9235 1.00000 203 -2.8618 1.00000 204 -2.8532 1.00000 205 -2.8397 1.00000 206 -2.8266 1.00000 207 -2.8187 1.00000 208 -2.8004 1.00000 209 -2.7341 1.00000 210 -2.7285 1.00000 211 -2.7185 1.00000 212 -2.7065 1.00000 213 -2.7014 1.00000 214 -2.6963 1.00000 215 -2.6256 1.00000 216 -2.5541 1.00000 217 -2.5485 1.00000 218 -2.5407 1.00000 219 -2.5271 1.00000 220 -2.5073 1.00000 221 -2.4966 1.00000 222 -2.3816 1.00000 223 -2.3774 1.00000 224 -2.3679 1.00000 225 -2.3642 1.00000 226 -2.3621 1.00000 227 -2.3577 1.00000 228 -2.3505 1.00000 229 -2.3473 1.00000 230 -2.3416 1.00000 231 -2.3356 1.00000 232 -2.3280 1.00000 233 -2.2971 1.00000 234 -2.2621 1.00000 235 -2.2617 1.00000 236 -2.2512 1.00000 237 -2.2416 1.00000 238 -2.1741 1.00000 239 -2.1655 1.00000 240 -2.1606 1.00000 241 -2.1501 1.00000 242 -2.1149 1.00000 243 -2.0924 1.00000 244 -2.0725 1.00000 245 -2.0190 1.00000 246 -1.9914 1.00000 247 -1.9584 1.00000 248 -1.9545 1.00000 249 -1.9131 1.00000 250 -1.9090 1.00000 251 -1.9039 1.00000 252 -1.8822 1.00000 253 -1.8077 1.00000 254 -1.8031 1.00000 255 -1.7806 1.00000 256 -1.7670 1.00000 257 -1.7072 1.00000 258 -1.7033 1.00000 259 -1.6157 1.00000 260 -1.6083 1.00000 261 -1.6004 1.00000 262 -1.5823 1.00000 263 -1.5759 1.00000 264 -1.5605 1.00000 265 -1.5555 1.00000 266 -1.5116 1.00000 267 -1.4980 1.00000 268 -1.4232 1.00000 269 -1.4138 1.00000 270 -1.3977 1.00000 271 -1.3904 1.00000 272 -1.3867 1.00000 273 -1.3757 1.00000 274 -1.3391 1.00000 275 -1.3344 1.00000 276 -1.3173 1.00000 277 -1.3080 1.00000 278 -1.3019 1.00000 279 -1.2942 1.00000 280 -1.2901 1.00000 281 -1.2710 1.00000 282 -1.2538 1.00000 283 -1.2472 1.00000 284 -1.2229 1.00000 285 -1.2003 1.00000 286 -1.1896 1.00000 287 -1.1794 1.00000 288 -1.1519 1.00000 289 -1.1258 1.00000 290 -1.0984 1.00000 291 -1.0941 1.00000 292 -1.0532 1.00000 293 -1.0421 1.00000 294 -1.0343 1.00000 295 -1.0303 1.00000 296 -1.0208 1.00000 297 -0.9854 1.00000 298 -0.8778 1.00000 299 -0.8676 1.00000 300 -0.8364 1.00000 301 -0.8314 1.00000 302 -0.8188 1.00000 303 -0.8140 1.00000 304 -0.7872 1.00000 305 -0.7698 1.00000 306 -0.7458 1.00000 307 -0.7114 1.00000 308 -0.6967 1.00000 309 -0.6805 1.00000 310 -0.6518 1.00000 311 -0.6307 1.00000 312 -0.6284 1.00000 313 -0.6052 1.00000 314 -0.5792 1.00000 315 -0.5653 1.00000 316 -0.5593 1.00000 317 -0.5216 1.00000 318 -0.5099 1.00000 319 -0.5037 1.00000 320 -0.4921 1.00000 321 -0.4522 1.00000 322 -0.4398 1.00000 323 -0.4110 1.00000 324 -0.4064 1.00000 325 -0.3886 1.00000 326 -0.3845 1.00000 327 -0.3794 1.00000 328 -0.3641 1.00001 329 -0.3608 1.00001 330 -0.3351 1.00024 331 -0.3279 1.00050 332 -0.3173 1.00135 333 -0.3153 1.00161 334 -0.2984 1.00594 335 -0.2964 1.00682 336 -0.2431 1.02310 337 -0.2032 0.65290 338 -0.1864 0.37358 339 -0.1749 0.20197 340 -0.1643 0.08301 341 -0.1274 -0.03392 342 -0.1200 -0.02853 343 -0.1155 -0.02440 344 -0.1140 -0.02310 345 -0.1091 -0.01863 346 -0.1016 -0.01266 347 -0.0837 -0.00388 348 -0.0815 -0.00329 349 0.0451 -0.00000 350 0.0718 -0.00000 351 0.0748 -0.00000 352 0.1003 -0.00000 353 0.1166 -0.00000 354 0.1308 -0.00000 355 0.1454 -0.00000 356 0.1485 -0.00000 357 0.3657 -0.00000 358 0.4619 -0.00000 359 0.4744 -0.00000 360 0.4775 -0.00000 361 0.5608 -0.00000 362 0.6261 -0.00000 363 0.6510 -0.00000 364 0.6639 -0.00000 365 0.7643 -0.00000 366 1.2954 0.00000 367 1.4116 0.00000 368 1.4200 0.00000 369 1.5042 0.00000 370 1.5618 0.00000 371 1.6763 0.00000 372 1.7412 0.00000 373 1.7817 0.00000 374 1.7856 0.00000 375 1.8775 0.00000 376 2.0008 0.00000 377 2.1050 0.00000 378 2.1158 0.00000 379 2.2843 0.00000 380 2.2992 0.00000 381 2.7081 0.00000 382 2.7774 0.00000 383 2.7934 0.00000 384 2.8374 0.00000 385 2.9970 0.00000 386 3.0667 0.00000 387 3.3263 0.00000 388 3.3298 0.00000 389 3.3477 0.00000 390 3.3774 0.00000 391 3.5659 0.00000 392 3.8144 0.00000 393 3.8827 0.00000 394 3.9623 0.00000 395 4.0074 0.00000 396 4.0637 0.00000 397 4.1106 0.00000 398 4.1250 0.00000 399 4.2442 0.00000 400 4.2895 0.00000 401 4.8057 0.00000 402 4.8873 0.00000 403 5.0535 0.00000 404 5.0647 0.00000 405 5.2404 0.00000 406 5.2629 0.00000 407 5.3625 0.00000 408 5.3793 0.00000 409 5.4377 0.00000 410 5.4586 0.00000 411 5.4843 0.00000 412 5.5150 0.00000 413 5.6582 0.00000 414 5.7485 0.00000 415 5.7605 0.00000 416 5.8337 0.00000 417 5.8942 0.00000 418 5.9271 0.00000 419 5.9484 0.00000 420 5.9681 0.00000 421 5.9948 0.00000 422 6.0027 0.00000 423 6.0192 0.00000 424 6.0331 0.00000 425 6.0903 0.00000 426 6.1169 0.00000 427 6.1661 0.00000 428 6.3389 0.00000 429 6.4379 0.00000 430 6.4744 0.00000 431 6.4946 0.00000 432 6.5535 0.00000 433 6.6647 0.00000 434 6.7196 0.00000 435 6.7446 0.00000 436 6.7849 0.00000 437 6.7912 0.00000 438 6.8288 0.00000 439 6.8546 0.00000 440 6.9145 0.00000 441 6.9369 0.00000 442 6.9704 0.00000 443 6.9942 0.00000 444 7.0344 0.00000 445 7.1017 0.00000 446 7.1307 0.00000 447 7.2284 0.00000 448 7.2899 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.7729 1.00000 2 -21.4281 1.00000 3 -21.0540 1.00000 4 -20.9324 1.00000 5 -12.5399 1.00000 6 -9.4398 1.00000 7 -9.2016 1.00000 8 -9.1052 1.00000 9 -9.1005 1.00000 10 -9.0953 1.00000 11 -7.8682 1.00000 12 -7.7623 1.00000 13 -7.7514 1.00000 14 -7.6536 1.00000 15 -7.4114 1.00000 16 -7.4014 1.00000 17 -7.3993 1.00000 18 -7.2730 1.00000 19 -6.9430 1.00000 20 -6.9319 1.00000 21 -6.9303 1.00000 22 -6.9283 1.00000 23 -6.9227 1.00000 24 -6.9184 1.00000 25 -6.7183 1.00000 26 -6.6415 1.00000 27 -6.6385 1.00000 28 -6.6306 1.00000 29 -6.6273 1.00000 30 -6.6230 1.00000 31 -6.5828 1.00000 32 -6.5664 1.00000 33 -6.5652 1.00000 34 -6.5621 1.00000 35 -6.5590 1.00000 36 -6.5535 1.00000 37 -6.5192 1.00000 38 -6.4207 1.00000 39 -6.4185 1.00000 40 -6.4154 1.00000 41 -6.4111 1.00000 42 -6.4089 1.00000 43 -6.3804 1.00000 44 -6.3638 1.00000 45 -6.3607 1.00000 46 -6.3329 1.00000 47 -6.1280 1.00000 48 -6.1197 1.00000 49 -6.1183 1.00000 50 -6.1156 1.00000 51 -6.1113 1.00000 52 -6.1079 1.00000 53 -5.9993 1.00000 54 -5.9933 1.00000 55 -5.9862 1.00000 56 -5.9390 1.00000 57 -5.9219 1.00000 58 -5.9161 1.00000 59 -5.9140 1.00000 60 -5.9117 1.00000 61 -5.9043 1.00000 62 -5.7269 1.00000 63 -5.6424 1.00000 64 -5.6372 1.00000 65 -5.6192 1.00000 66 -5.6135 1.00000 67 -5.6122 1.00000 68 -5.6097 1.00000 69 -5.6082 1.00000 70 -5.6049 1.00000 71 -5.5995 1.00000 72 -5.5735 1.00000 73 -5.5711 1.00000 74 -5.5426 1.00000 75 -5.4773 1.00000 76 -5.4737 1.00000 77 -5.4709 1.00000 78 -5.4699 1.00000 79 -5.4674 1.00000 80 -5.4622 1.00000 81 -5.3573 1.00000 82 -5.3462 1.00000 83 -5.3383 1.00000 84 -5.1805 1.00000 85 -5.1457 1.00000 86 -5.1223 1.00000 87 -5.1097 1.00000 88 -5.0367 1.00000 89 -4.9961 1.00000 90 -4.9944 1.00000 91 -4.9923 1.00000 92 -4.9894 1.00000 93 -4.9828 1.00000 94 -4.9764 1.00000 95 -4.9674 1.00000 96 -4.9653 1.00000 97 -4.9558 1.00000 98 -4.9426 1.00000 99 -4.8618 1.00000 100 -4.8464 1.00000 101 -4.8456 1.00000 102 -4.7617 1.00000 103 -4.7023 1.00000 104 -4.6611 1.00000 105 -4.6559 1.00000 106 -4.6523 1.00000 107 -4.6479 1.00000 108 -4.6361 1.00000 109 -4.6307 1.00000 110 -4.5676 1.00000 111 -4.5035 1.00000 112 -4.5000 1.00000 113 -4.4543 1.00000 114 -4.3727 1.00000 115 -4.3697 1.00000 116 -4.3484 1.00000 117 -4.2795 1.00000 118 -4.2762 1.00000 119 -4.2723 1.00000 120 -4.2677 1.00000 121 -4.2667 1.00000 122 -4.2634 1.00000 123 -4.2607 1.00000 124 -4.2559 1.00000 125 -4.2519 1.00000 126 -4.2470 1.00000 127 -4.2423 1.00000 128 -4.2336 1.00000 129 -4.1286 1.00000 130 -3.9904 1.00000 131 -3.9786 1.00000 132 -3.9758 1.00000 133 -3.9484 1.00000 134 -3.9416 1.00000 135 -3.9391 1.00000 136 -3.9337 1.00000 137 -3.9250 1.00000 138 -3.9201 1.00000 139 -3.8864 1.00000 140 -3.8773 1.00000 141 -3.8176 1.00000 142 -3.8075 1.00000 143 -3.8032 1.00000 144 -3.7907 1.00000 145 -3.7866 1.00000 146 -3.7841 1.00000 147 -3.7746 1.00000 148 -3.7047 1.00000 149 -3.7026 1.00000 150 -3.6984 1.00000 151 -3.6929 1.00000 152 -3.6909 1.00000 153 -3.6878 1.00000 154 -3.6766 1.00000 155 -3.6718 1.00000 156 -3.6577 1.00000 157 -3.6230 1.00000 158 -3.6216 1.00000 159 -3.6170 1.00000 160 -3.6103 1.00000 161 -3.6059 1.00000 162 -3.5939 1.00000 163 -3.5570 1.00000 164 -3.5490 1.00000 165 -3.5340 1.00000 166 -3.4866 1.00000 167 -3.4785 1.00000 168 -3.4466 1.00000 169 -3.4139 1.00000 170 -3.4113 1.00000 171 -3.4055 1.00000 172 -3.4012 1.00000 173 -3.3985 1.00000 174 -3.3957 1.00000 175 -3.3922 1.00000 176 -3.3903 1.00000 177 -3.3771 1.00000 178 -3.3610 1.00000 179 -3.3543 1.00000 180 -3.3486 1.00000 181 -3.3170 1.00000 182 -3.3158 1.00000 183 -3.3076 1.00000 184 -3.2644 1.00000 185 -3.2582 1.00000 186 -3.2460 1.00000 187 -3.2281 1.00000 188 -3.2238 1.00000 189 -3.2105 1.00000 190 -3.1772 1.00000 191 -3.1577 1.00000 192 -3.1061 1.00000 193 -3.0841 1.00000 194 -3.0790 1.00000 195 -3.0745 1.00000 196 -3.0617 1.00000 197 -2.9908 1.00000 198 -2.9740 1.00000 199 -2.9624 1.00000 200 -2.9603 1.00000 201 -2.9538 1.00000 202 -2.9382 1.00000 203 -2.8961 1.00000 204 -2.8871 1.00000 205 -2.8618 1.00000 206 -2.8088 1.00000 207 -2.7829 1.00000 208 -2.7780 1.00000 209 -2.7194 1.00000 210 -2.6893 1.00000 211 -2.6741 1.00000 212 -2.6628 1.00000 213 -2.6267 1.00000 214 -2.4186 1.00000 215 -2.4063 1.00000 216 -2.3816 1.00000 217 -2.3326 1.00000 218 -2.3279 1.00000 219 -2.3223 1.00000 220 -2.3204 1.00000 221 -2.3165 1.00000 222 -2.3102 1.00000 223 -2.2900 1.00000 224 -2.2837 1.00000 225 -2.2779 1.00000 226 -2.2334 1.00000 227 -2.2250 1.00000 228 -2.2184 1.00000 229 -2.2090 1.00000 230 -2.1843 1.00000 231 -2.1820 1.00000 232 -2.1716 1.00000 233 -2.1672 1.00000 234 -2.1622 1.00000 235 -2.1534 1.00000 236 -2.1465 1.00000 237 -2.1386 1.00000 238 -2.1322 1.00000 239 -2.0591 1.00000 240 -2.0522 1.00000 241 -2.0453 1.00000 242 -2.0368 1.00000 243 -2.0323 1.00000 244 -2.0293 1.00000 245 -2.0134 1.00000 246 -1.9874 1.00000 247 -1.9271 1.00000 248 -1.9101 1.00000 249 -1.9086 1.00000 250 -1.9015 1.00000 251 -1.8962 1.00000 252 -1.8909 1.00000 253 -1.8823 1.00000 254 -1.8721 1.00000 255 -1.8576 1.00000 256 -1.8495 1.00000 257 -1.8339 1.00000 258 -1.8183 1.00000 259 -1.8048 1.00000 260 -1.8006 1.00000 261 -1.7934 1.00000 262 -1.5789 1.00000 263 -1.5617 1.00000 264 -1.5194 1.00000 265 -1.4644 1.00000 266 -1.4584 1.00000 267 -1.4514 1.00000 268 -1.4103 1.00000 269 -1.4033 1.00000 270 -1.3965 1.00000 271 -1.3943 1.00000 272 -1.3907 1.00000 273 -1.3669 1.00000 274 -1.2997 1.00000 275 -1.2960 1.00000 276 -1.2734 1.00000 277 -1.1941 1.00000 278 -1.1872 1.00000 279 -1.1819 1.00000 280 -1.1763 1.00000 281 -1.1729 1.00000 282 -1.1715 1.00000 283 -1.1567 1.00000 284 -1.1504 1.00000 285 -1.1241 1.00000 286 -1.0642 1.00000 287 -1.0498 1.00000 288 -1.0366 1.00000 289 -1.0285 1.00000 290 -1.0239 1.00000 291 -1.0219 1.00000 292 -1.0165 1.00000 293 -1.0124 1.00000 294 -1.0092 1.00000 295 -1.0049 1.00000 296 -1.0006 1.00000 297 -0.9792 1.00000 298 -0.9715 1.00000 299 -0.9701 1.00000 300 -0.9613 1.00000 301 -0.9149 1.00000 302 -0.9096 1.00000 303 -0.8808 1.00000 304 -0.8021 1.00000 305 -0.7360 1.00000 306 -0.7325 1.00000 307 -0.7194 1.00000 308 -0.7124 1.00000 309 -0.7085 1.00000 310 -0.6677 1.00000 311 -0.6126 1.00000 312 -0.6092 1.00000 313 -0.6018 1.00000 314 -0.5434 1.00000 315 -0.5369 1.00000 316 -0.5280 1.00000 317 -0.5251 1.00000 318 -0.5219 1.00000 319 -0.5054 1.00000 320 -0.4960 1.00000 321 -0.4899 1.00000 322 -0.4808 1.00000 323 -0.4398 1.00000 324 -0.4325 1.00000 325 -0.4257 1.00000 326 -0.4238 1.00000 327 -0.4162 1.00000 328 -0.4089 1.00000 329 -0.3904 1.00000 330 -0.3825 1.00000 331 -0.3751 1.00000 332 -0.3701 1.00000 333 -0.3678 1.00001 334 -0.3623 1.00001 335 -0.3595 1.00001 336 -0.3562 1.00002 337 -0.3530 1.00003 338 -0.3514 1.00004 339 -0.3466 1.00007 340 -0.3287 1.00047 341 -0.3180 1.00127 342 -0.3139 1.00180 343 -0.1948 0.51333 344 -0.0929 -0.00742 345 -0.0830 -0.00367 346 -0.0792 -0.00275 347 -0.0747 -0.00190 348 -0.0680 -0.00105 349 -0.0494 -0.00017 350 -0.0317 -0.00002 351 -0.0271 -0.00001 352 0.0053 -0.00000 353 0.2446 -0.00000 354 0.2477 -0.00000 355 0.2620 -0.00000 356 0.2653 -0.00000 357 0.2677 -0.00000 358 0.2736 -0.00000 359 0.4736 -0.00000 360 0.4804 -0.00000 361 0.4895 -0.00000 362 0.4925 -0.00000 363 0.4966 -0.00000 364 0.4988 -0.00000 365 0.5967 -0.00000 366 0.6101 -0.00000 367 0.6818 -0.00000 368 1.0203 -0.00000 369 1.0340 -0.00000 370 1.1455 0.00000 371 1.4812 0.00000 372 1.5141 0.00000 373 1.5379 0.00000 374 1.5422 0.00000 375 1.5513 0.00000 376 1.6993 0.00000 377 2.5306 0.00000 378 2.5865 0.00000 379 2.6397 0.00000 380 2.6914 0.00000 381 2.7075 0.00000 382 2.8394 0.00000 383 3.0937 0.00000 384 3.1018 0.00000 385 3.1073 0.00000 386 3.4729 0.00000 387 3.5720 0.00000 388 3.5801 0.00000 389 3.6008 0.00000 390 3.7805 0.00000 391 3.8172 0.00000 392 3.8280 0.00000 393 3.8466 0.00000 394 3.8902 0.00000 395 3.9601 0.00000 396 4.0409 0.00000 397 4.0537 0.00000 398 4.0700 0.00000 399 4.4444 0.00000 400 4.4509 0.00000 401 4.4704 0.00000 402 4.6841 0.00000 403 4.7442 0.00000 404 4.7551 0.00000 405 4.7784 0.00000 406 4.9457 0.00000 407 5.2574 0.00000 408 5.3405 0.00000 409 5.3928 0.00000 410 5.4559 0.00000 411 5.5143 0.00000 412 5.5425 0.00000 413 5.7042 0.00000 414 5.7661 0.00000 415 5.7900 0.00000 416 5.8057 0.00000 417 5.8447 0.00000 418 5.8708 0.00000 419 5.9211 0.00000 420 5.9908 0.00000 421 6.0281 0.00000 422 6.0710 0.00000 423 6.1130 0.00000 424 6.2625 0.00000 425 6.2776 0.00000 426 6.3174 0.00000 427 6.3864 0.00000 428 6.4363 0.00000 429 6.4727 0.00000 430 6.4985 0.00000 431 6.5199 0.00000 432 6.5603 0.00000 433 6.6342 0.00000 434 6.6524 0.00000 435 6.6597 0.00000 436 6.6825 0.00000 437 6.7800 0.00000 438 6.8881 0.00000 439 6.9362 0.00000 440 6.9798 0.00000 441 7.0253 0.00000 442 7.0465 0.00000 443 7.2562 0.00000 444 7.3115 0.00000 445 7.3590 0.00000 446 7.3969 0.00000 447 7.4785 0.00000 448 7.6328 0.00000 Fermi energy: -0.1940063757 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7728 1.00000 2 -21.4282 1.00000 3 -21.0540 1.00000 4 -20.9324 1.00000 5 -12.5398 1.00000 6 -9.8109 1.00000 7 -9.4362 1.00000 8 -9.2011 1.00000 9 -8.4496 1.00000 10 -7.9811 1.00000 11 -7.9738 1.00000 12 -7.9708 1.00000 13 -7.9691 1.00000 14 -7.9671 1.00000 15 -7.9642 1.00000 16 -7.7588 1.00000 17 -7.3219 1.00000 18 -7.2889 1.00000 19 -7.2769 1.00000 20 -7.0445 1.00000 21 -7.0384 1.00000 22 -7.0352 1.00000 23 -6.9272 1.00000 24 -6.8967 1.00000 25 -6.8951 1.00000 26 -6.8925 1.00000 27 -6.8765 1.00000 28 -6.8752 1.00000 29 -6.8720 1.00000 30 -6.8687 1.00000 31 -6.8633 1.00000 32 -6.5548 1.00000 33 -6.4344 1.00000 34 -6.4323 1.00000 35 -6.4182 1.00000 36 -6.1360 1.00000 37 -6.1315 1.00000 38 -6.1311 1.00000 39 -6.1294 1.00000 40 -6.1288 1.00000 41 -6.1271 1.00000 42 -6.1231 1.00000 43 -6.1214 1.00000 44 -6.1209 1.00000 45 -6.1193 1.00000 46 -6.1191 1.00000 47 -6.1162 1.00000 48 -6.1144 1.00000 49 -6.1120 1.00000 50 -6.1001 1.00000 51 -6.0255 1.00000 52 -6.0228 1.00000 53 -6.0178 1.00000 54 -5.9761 1.00000 55 -5.9700 1.00000 56 -5.9663 1.00000 57 -5.9613 1.00000 58 -5.9589 1.00000 59 -5.9564 1.00000 60 -5.8273 1.00000 61 -5.7742 1.00000 62 -5.7681 1.00000 63 -5.7622 1.00000 64 -5.7592 1.00000 65 -5.7530 1.00000 66 -5.6720 1.00000 67 -5.6480 1.00000 68 -5.6432 1.00000 69 -5.6412 1.00000 70 -5.6380 1.00000 71 -5.6366 1.00000 72 -5.5935 1.00000 73 -5.3143 1.00000 74 -5.2919 1.00000 75 -5.2914 1.00000 76 -5.2889 1.00000 77 -5.2856 1.00000 78 -5.2810 1.00000 79 -5.2269 1.00000 80 -5.2076 1.00000 81 -5.1867 1.00000 82 -5.1558 1.00000 83 -5.1455 1.00000 84 -5.1333 1.00000 85 -5.1322 1.00000 86 -5.1279 1.00000 87 -5.1240 1.00000 88 -5.0984 1.00000 89 -5.0922 1.00000 90 -5.0912 1.00000 91 -5.0861 1.00000 92 -5.0814 1.00000 93 -5.0795 1.00000 94 -5.0720 1.00000 95 -4.7878 1.00000 96 -4.6850 1.00000 97 -4.6774 1.00000 98 -4.6747 1.00000 99 -4.6698 1.00000 100 -4.6647 1.00000 101 -4.6406 1.00000 102 -4.6277 1.00000 103 -4.6249 1.00000 104 -4.6238 1.00000 105 -4.6206 1.00000 106 -4.6179 1.00000 107 -4.6173 1.00000 108 -4.6151 1.00000 109 -4.6127 1.00000 110 -4.6110 1.00000 111 -4.6078 1.00000 112 -4.5995 1.00000 113 -4.5516 1.00000 114 -4.4847 1.00000 115 -4.4838 1.00000 116 -4.4817 1.00000 117 -4.4796 1.00000 118 -4.4766 1.00000 119 -4.3702 1.00000 120 -4.2332 1.00000 121 -4.2029 1.00000 122 -4.1961 1.00000 123 -4.1908 1.00000 124 -4.1893 1.00000 125 -4.1871 1.00000 126 -4.1856 1.00000 127 -4.1783 1.00000 128 -4.1772 1.00000 129 -4.1144 1.00000 130 -4.1053 1.00000 131 -4.0916 1.00000 132 -4.0812 1.00000 133 -4.0512 1.00000 134 -4.0410 1.00000 135 -4.0347 1.00000 136 -4.0313 1.00000 137 -4.0292 1.00000 138 -4.0238 1.00000 139 -3.9973 1.00000 140 -3.8973 1.00000 141 -3.8908 1.00000 142 -3.8838 1.00000 143 -3.8813 1.00000 144 -3.8790 1.00000 145 -3.8743 1.00000 146 -3.8698 1.00000 147 -3.8662 1.00000 148 -3.8516 1.00000 149 -3.7989 1.00000 150 -3.7581 1.00000 151 -3.7569 1.00000 152 -3.6568 1.00000 153 -3.6527 1.00000 154 -3.6512 1.00000 155 -3.6489 1.00000 156 -3.6426 1.00000 157 -3.6233 1.00000 158 -3.5714 1.00000 159 -3.5629 1.00000 160 -3.5613 1.00000 161 -3.4151 1.00000 162 -3.4067 1.00000 163 -3.4008 1.00000 164 -3.3986 1.00000 165 -3.3945 1.00000 166 -3.3886 1.00000 167 -3.3274 1.00000 168 -3.3009 1.00000 169 -3.2997 1.00000 170 -3.2964 1.00000 171 -3.2859 1.00000 172 -3.2825 1.00000 173 -3.2786 1.00000 174 -3.2723 1.00000 175 -3.2307 1.00000 176 -3.2244 1.00000 177 -3.2205 1.00000 178 -3.2133 1.00000 179 -3.2122 1.00000 180 -3.2108 1.00000 181 -3.2073 1.00000 182 -3.2032 1.00000 183 -3.2029 1.00000 184 -3.2002 1.00000 185 -3.1989 1.00000 186 -3.1968 1.00000 187 -3.1944 1.00000 188 -3.1929 1.00000 189 -3.1922 1.00000 190 -3.1894 1.00000 191 -3.1840 1.00000 192 -3.1820 1.00000 193 -3.1802 1.00000 194 -3.1727 1.00000 195 -3.0850 1.00000 196 -3.0757 1.00000 197 -3.0645 1.00000 198 -3.0588 1.00000 199 -3.0562 1.00000 200 -3.0499 1.00000 201 -3.0401 1.00000 202 -3.0114 1.00000 203 -3.0015 1.00000 204 -2.9970 1.00000 205 -2.9948 1.00000 206 -2.9719 1.00000 207 -2.9534 1.00000 208 -2.9167 1.00000 209 -2.9075 1.00000 210 -2.9070 1.00000 211 -2.8946 1.00000 212 -2.8818 1.00000 213 -2.8744 1.00000 214 -2.8706 1.00000 215 -2.8499 1.00000 216 -2.7923 1.00000 217 -2.6950 1.00000 218 -2.5437 1.00000 219 -2.5010 1.00000 220 -2.4981 1.00000 221 -2.4966 1.00000 222 -2.4910 1.00000 223 -2.4886 1.00000 224 -2.4852 1.00000 225 -2.4268 1.00000 226 -2.4250 1.00000 227 -2.4208 1.00000 228 -2.4187 1.00000 229 -2.4151 1.00000 230 -2.4125 1.00000 231 -2.3723 1.00000 232 -2.3708 1.00000 233 -2.3630 1.00000 234 -2.3125 1.00000 235 -2.3030 1.00000 236 -2.2753 1.00000 237 -2.2289 1.00000 238 -2.2280 1.00000 239 -2.2180 1.00000 240 -2.2168 1.00000 241 -2.2137 1.00000 242 -2.2053 1.00000 243 -2.1386 1.00000 244 -2.1303 1.00000 245 -2.1267 1.00000 246 -2.1248 1.00000 247 -2.0895 1.00000 248 -2.0271 1.00000 249 -1.8538 1.00000 250 -1.8481 1.00000 251 -1.8450 1.00000 252 -1.8254 1.00000 253 -1.8230 1.00000 254 -1.8214 1.00000 255 -1.7928 1.00000 256 -1.7764 1.00000 257 -1.7674 1.00000 258 -1.7639 1.00000 259 -1.7531 1.00000 260 -1.7446 1.00000 261 -1.7423 1.00000 262 -1.7392 1.00000 263 -1.7195 1.00000 264 -1.7172 1.00000 265 -1.7148 1.00000 266 -1.7115 1.00000 267 -1.7088 1.00000 268 -1.7067 1.00000 269 -1.5569 1.00000 270 -1.5530 1.00000 271 -1.5474 1.00000 272 -1.5333 1.00000 273 -1.5220 1.00000 274 -1.5186 1.00000 275 -1.4985 1.00000 276 -1.4770 1.00000 277 -1.4730 1.00000 278 -1.4707 1.00000 279 -1.4550 1.00000 280 -1.4441 1.00000 281 -1.4251 1.00000 282 -1.4225 1.00000 283 -1.4178 1.00000 284 -1.4121 1.00000 285 -1.4062 1.00000 286 -1.3920 1.00000 287 -1.3832 1.00000 288 -1.2727 1.00000 289 -1.2674 1.00000 290 -1.2567 1.00000 291 -1.2516 1.00000 292 -1.2504 1.00000 293 -1.2474 1.00000 294 -1.2237 1.00000 295 -1.1565 1.00000 296 -1.1536 1.00000 297 -1.1434 1.00000 298 -0.9781 1.00000 299 -0.9486 1.00000 300 -0.9250 1.00000 301 -0.7629 1.00000 302 -0.7587 1.00000 303 -0.7374 1.00000 304 -0.7335 1.00000 305 -0.7311 1.00000 306 -0.7248 1.00000 307 -0.6774 1.00000 308 -0.6732 1.00000 309 -0.6175 1.00000 310 -0.5546 1.00000 311 -0.5346 1.00000 312 -0.5328 1.00000 313 -0.5291 1.00000 314 -0.5173 1.00000 315 -0.4601 1.00000 316 -0.4171 1.00000 317 -0.4124 1.00000 318 -0.3541 1.00003 319 -0.3337 1.00028 320 -0.3287 1.00047 321 -0.3254 1.00064 322 -0.2295 0.96357 323 -0.2129 0.79604 324 -0.1736 0.18394 325 -0.1734 0.18164 326 -0.1650 0.08876 327 -0.1559 0.02007 328 -0.1545 0.01275 329 -0.1536 0.00787 330 -0.1517 -0.00082 331 -0.1489 -0.01160 332 -0.1447 -0.02352 333 -0.1434 -0.02638 334 -0.1407 -0.03076 335 -0.1210 -0.02942 336 -0.1033 -0.01389 337 -0.1006 -0.01194 338 -0.0965 -0.00934 339 0.0353 -0.00000 340 0.0570 -0.00000 341 0.0752 -0.00000 342 0.0795 -0.00000 343 0.0810 -0.00000 344 0.0813 -0.00000 345 0.0826 -0.00000 346 0.0879 -0.00000 347 0.0983 -0.00000 348 0.0992 -0.00000 349 0.1050 -0.00000 350 0.1083 -0.00000 351 0.1107 -0.00000 352 0.1122 -0.00000 353 0.2554 -0.00000 354 0.3751 -0.00000 355 0.3761 -0.00000 356 0.3897 -0.00000 357 0.4103 -0.00000 358 0.4110 -0.00000 359 0.4151 -0.00000 360 0.5513 -0.00000 361 0.7302 -0.00000 362 0.7566 -0.00000 363 0.8089 -0.00000 364 1.8613 0.00000 365 1.8645 0.00000 366 1.8667 0.00000 367 1.8688 0.00000 368 1.8693 0.00000 369 1.8696 0.00000 370 2.0405 0.00000 371 2.1428 0.00000 372 2.1799 0.00000 373 2.1904 0.00000 374 2.1947 0.00000 375 2.2008 0.00000 376 2.2083 0.00000 377 2.2183 0.00000 378 2.3267 0.00000 379 2.3855 0.00000 380 2.3930 0.00000 381 2.4002 0.00000 382 2.4055 0.00000 383 2.4108 0.00000 384 2.4719 0.00000 385 2.5356 0.00000 386 2.5408 0.00000 387 2.5758 0.00000 388 2.8715 0.00000 389 2.8801 0.00000 390 2.8840 0.00000 391 3.3513 0.00000 392 3.4858 0.00000 393 3.5069 0.00000 394 3.5137 0.00000 395 3.5341 0.00000 396 3.5805 0.00000 397 3.7749 0.00000 398 4.3344 0.00000 399 4.3763 0.00000 400 4.5112 0.00000 401 4.5199 0.00000 402 4.5410 0.00000 403 4.5536 0.00000 404 4.8365 0.00000 405 4.9183 0.00000 406 5.2462 0.00000 407 5.2969 0.00000 408 5.3408 0.00000 409 5.3617 0.00000 410 5.3760 0.00000 411 5.4231 0.00000 412 5.4526 0.00000 413 5.5267 0.00000 414 5.6586 0.00000 415 5.7811 0.00000 416 5.8032 0.00000 417 5.8519 0.00000 418 5.8860 0.00000 419 5.9155 0.00000 420 5.9479 0.00000 421 6.0254 0.00000 422 6.1734 0.00000 423 6.3385 0.00000 424 6.3879 0.00000 425 6.4306 0.00000 426 6.4521 0.00000 427 6.4630 0.00000 428 6.4845 0.00000 429 6.5126 0.00000 430 6.6496 0.00000 431 6.7144 0.00000 432 6.7984 0.00000 433 6.8486 0.00000 434 6.8585 0.00000 435 6.9005 0.00000 436 6.9207 0.00000 437 7.0627 0.00000 438 7.1431 0.00000 439 7.1738 0.00000 440 7.2020 0.00000 441 7.2920 0.00000 442 7.3473 0.00000 443 7.3634 0.00000 444 7.3732 0.00000 445 7.3961 0.00000 446 7.4487 0.00000 447 7.4834 0.00000 448 7.5487 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.7728 1.00000 2 -21.4281 1.00000 3 -21.0539 1.00000 4 -20.9323 1.00000 5 -12.5399 1.00000 6 -9.5688 1.00000 7 -9.4348 1.00000 8 -9.2008 1.00000 9 -8.8863 1.00000 10 -8.2803 1.00000 11 -8.2734 1.00000 12 -8.2119 1.00000 13 -7.7678 1.00000 14 -7.5597 1.00000 15 -7.3906 1.00000 16 -7.3841 1.00000 17 -7.2865 1.00000 18 -7.2454 1.00000 19 -7.0800 1.00000 20 -7.0528 1.00000 21 -7.0497 1.00000 22 -7.0409 1.00000 23 -7.0332 1.00000 24 -6.8738 1.00000 25 -6.8680 1.00000 26 -6.8129 1.00000 27 -6.7180 1.00000 28 -6.7093 1.00000 29 -6.6831 1.00000 30 -6.6522 1.00000 31 -6.6456 1.00000 32 -6.6003 1.00000 33 -6.5364 1.00000 34 -6.5220 1.00000 35 -6.4805 1.00000 36 -6.4299 1.00000 37 -6.4224 1.00000 38 -6.3961 1.00000 39 -6.3152 1.00000 40 -6.3102 1.00000 41 -6.3055 1.00000 42 -6.2841 1.00000 43 -6.2766 1.00000 44 -6.1748 1.00000 45 -6.1696 1.00000 46 -6.1509 1.00000 47 -6.1037 1.00000 48 -6.0639 1.00000 49 -6.0559 1.00000 50 -6.0002 1.00000 51 -5.9979 1.00000 52 -5.9749 1.00000 53 -5.9664 1.00000 54 -5.9457 1.00000 55 -5.9413 1.00000 56 -5.9266 1.00000 57 -5.9118 1.00000 58 -5.9063 1.00000 59 -5.9018 1.00000 60 -5.8974 1.00000 61 -5.8940 1.00000 62 -5.8922 1.00000 63 -5.8818 1.00000 64 -5.8123 1.00000 65 -5.8062 1.00000 66 -5.7587 1.00000 67 -5.7343 1.00000 68 -5.7131 1.00000 69 -5.6658 1.00000 70 -5.6382 1.00000 71 -5.6082 1.00000 72 -5.5577 1.00000 73 -5.5488 1.00000 74 -5.5423 1.00000 75 -5.5212 1.00000 76 -5.4827 1.00000 77 -5.4779 1.00000 78 -5.3536 1.00000 79 -5.3493 1.00000 80 -5.2518 1.00000 81 -5.2369 1.00000 82 -5.1970 1.00000 83 -5.1820 1.00000 84 -5.1629 1.00000 85 -5.1335 1.00000 86 -5.1166 1.00000 87 -5.0893 1.00000 88 -5.0282 1.00000 89 -5.0197 1.00000 90 -5.0058 1.00000 91 -4.9995 1.00000 92 -4.9706 1.00000 93 -4.9536 1.00000 94 -4.9342 1.00000 95 -4.9248 1.00000 96 -4.8893 1.00000 97 -4.8518 1.00000 98 -4.8317 1.00000 99 -4.7941 1.00000 100 -4.7711 1.00000 101 -4.7333 1.00000 102 -4.7284 1.00000 103 -4.7162 1.00000 104 -4.6984 1.00000 105 -4.6907 1.00000 106 -4.6650 1.00000 107 -4.6505 1.00000 108 -4.6031 1.00000 109 -4.5714 1.00000 110 -4.5590 1.00000 111 -4.5410 1.00000 112 -4.5287 1.00000 113 -4.5065 1.00000 114 -4.4865 1.00000 115 -4.4554 1.00000 116 -4.4305 1.00000 117 -4.3910 1.00000 118 -4.3177 1.00000 119 -4.3145 1.00000 120 -4.3091 1.00000 121 -4.2760 1.00000 122 -4.2662 1.00000 123 -4.2194 1.00000 124 -4.1911 1.00000 125 -4.1469 1.00000 126 -4.1180 1.00000 127 -4.1089 1.00000 128 -4.1050 1.00000 129 -4.1006 1.00000 130 -4.0735 1.00000 131 -4.0539 1.00000 132 -4.0126 1.00000 133 -4.0055 1.00000 134 -4.0029 1.00000 135 -3.9965 1.00000 136 -3.9889 1.00000 137 -3.9475 1.00000 138 -3.9372 1.00000 139 -3.9258 1.00000 140 -3.9135 1.00000 141 -3.9090 1.00000 142 -3.8816 1.00000 143 -3.8792 1.00000 144 -3.8522 1.00000 145 -3.8212 1.00000 146 -3.8094 1.00000 147 -3.7907 1.00000 148 -3.7195 1.00000 149 -3.7107 1.00000 150 -3.7027 1.00000 151 -3.6993 1.00000 152 -3.6893 1.00000 153 -3.6839 1.00000 154 -3.6610 1.00000 155 -3.6218 1.00000 156 -3.6196 1.00000 157 -3.5976 1.00000 158 -3.5741 1.00000 159 -3.5666 1.00000 160 -3.5504 1.00000 161 -3.5383 1.00000 162 -3.5071 1.00000 163 -3.5032 1.00000 164 -3.4955 1.00000 165 -3.4867 1.00000 166 -3.4838 1.00000 167 -3.4748 1.00000 168 -3.4466 1.00000 169 -3.4390 1.00000 170 -3.4312 1.00000 171 -3.3818 1.00000 172 -3.3788 1.00000 173 -3.3602 1.00000 174 -3.3497 1.00000 175 -3.3476 1.00000 176 -3.3330 1.00000 177 -3.3214 1.00000 178 -3.3158 1.00000 179 -3.3022 1.00000 180 -3.2918 1.00000 181 -3.2860 1.00000 182 -3.2351 1.00000 183 -3.2269 1.00000 184 -3.2060 1.00000 185 -3.1901 1.00000 186 -3.1825 1.00000 187 -3.1752 1.00000 188 -3.1651 1.00000 189 -3.1537 1.00000 190 -3.1414 1.00000 191 -3.1362 1.00000 192 -3.1326 1.00000 193 -3.1291 1.00000 194 -3.1108 1.00000 195 -3.1079 1.00000 196 -3.1001 1.00000 197 -3.0847 1.00000 198 -3.0537 1.00000 199 -3.0290 1.00000 200 -2.9554 1.00000 201 -2.9326 1.00000 202 -2.9185 1.00000 203 -2.8696 1.00000 204 -2.8490 1.00000 205 -2.8430 1.00000 206 -2.8286 1.00000 207 -2.8189 1.00000 208 -2.8035 1.00000 209 -2.7424 1.00000 210 -2.7249 1.00000 211 -2.7101 1.00000 212 -2.7041 1.00000 213 -2.7016 1.00000 214 -2.6720 1.00000 215 -2.6364 1.00000 216 -2.5583 1.00000 217 -2.5427 1.00000 218 -2.5402 1.00000 219 -2.5323 1.00000 220 -2.5190 1.00000 221 -2.4724 1.00000 222 -2.3864 1.00000 223 -2.3717 1.00000 224 -2.3671 1.00000 225 -2.3647 1.00000 226 -2.3615 1.00000 227 -2.3582 1.00000 228 -2.3533 1.00000 229 -2.3470 1.00000 230 -2.3414 1.00000 231 -2.3355 1.00000 232 -2.3232 1.00000 233 -2.2965 1.00000 234 -2.2780 1.00000 235 -2.2604 1.00000 236 -2.2564 1.00000 237 -2.2315 1.00000 238 -2.1689 1.00000 239 -2.1653 1.00000 240 -2.1577 1.00000 241 -2.1557 1.00000 242 -2.1130 1.00000 243 -2.0977 1.00000 244 -2.0726 1.00000 245 -2.0253 1.00000 246 -1.9896 1.00000 247 -1.9587 1.00000 248 -1.9514 1.00000 249 -1.9260 1.00000 250 -1.9147 1.00000 251 -1.8919 1.00000 252 -1.8866 1.00000 253 -1.8071 1.00000 254 -1.8040 1.00000 255 -1.7819 1.00000 256 -1.7656 1.00000 257 -1.7097 1.00000 258 -1.7040 1.00000 259 -1.6177 1.00000 260 -1.5999 1.00000 261 -1.5963 1.00000 262 -1.5799 1.00000 263 -1.5779 1.00000 264 -1.5601 1.00000 265 -1.5586 1.00000 266 -1.5117 1.00000 267 -1.5043 1.00000 268 -1.4282 1.00000 269 -1.4097 1.00000 270 -1.3962 1.00000 271 -1.3903 1.00000 272 -1.3841 1.00000 273 -1.3668 1.00000 274 -1.3423 1.00000 275 -1.3341 1.00000 276 -1.3143 1.00000 277 -1.3070 1.00000 278 -1.3015 1.00000 279 -1.2949 1.00000 280 -1.2890 1.00000 281 -1.2655 1.00000 282 -1.2586 1.00000 283 -1.2499 1.00000 284 -1.2229 1.00000 285 -1.2023 1.00000 286 -1.1915 1.00000 287 -1.1777 1.00000 288 -1.1517 1.00000 289 -1.1319 1.00000 290 -1.0978 1.00000 291 -1.0949 1.00000 292 -1.0529 1.00000 293 -1.0407 1.00000 294 -1.0347 1.00000 295 -1.0326 1.00000 296 -1.0207 1.00000 297 -0.9845 1.00000 298 -0.8783 1.00000 299 -0.8683 1.00000 300 -0.8363 1.00000 301 -0.8284 1.00000 302 -0.8132 1.00000 303 -0.8087 1.00000 304 -0.7882 1.00000 305 -0.7666 1.00000 306 -0.7452 1.00000 307 -0.7112 1.00000 308 -0.6976 1.00000 309 -0.6821 1.00000 310 -0.6448 1.00000 311 -0.6300 1.00000 312 -0.6273 1.00000 313 -0.6108 1.00000 314 -0.5794 1.00000 315 -0.5649 1.00000 316 -0.5607 1.00000 317 -0.5229 1.00000 318 -0.5121 1.00000 319 -0.5010 1.00000 320 -0.4929 1.00000 321 -0.4520 1.00000 322 -0.4402 1.00000 323 -0.4134 1.00000 324 -0.4020 1.00000 325 -0.3844 1.00000 326 -0.3793 1.00000 327 -0.3752 1.00000 328 -0.3664 1.00001 329 -0.3606 1.00001 330 -0.3356 1.00023 331 -0.3293 1.00044 332 -0.3174 1.00134 333 -0.3143 1.00174 334 -0.3059 1.00344 335 -0.2960 1.00699 336 -0.2505 1.03390 337 -0.2120 0.78397 338 -0.1905 0.44136 339 -0.1833 0.32359 340 -0.1681 0.12039 341 -0.1315 -0.03537 342 -0.1255 -0.03281 343 -0.1183 -0.02704 344 -0.1144 -0.02340 345 -0.1111 -0.02043 346 -0.1037 -0.01420 347 -0.0847 -0.00420 348 -0.0817 -0.00334 349 0.0394 -0.00000 350 0.0728 -0.00000 351 0.0777 -0.00000 352 0.1072 -0.00000 353 0.1170 -0.00000 354 0.1358 -0.00000 355 0.1478 -0.00000 356 0.1520 -0.00000 357 0.3647 -0.00000 358 0.4572 -0.00000 359 0.4754 -0.00000 360 0.4775 -0.00000 361 0.5783 -0.00000 362 0.6244 -0.00000 363 0.6552 -0.00000 364 0.6620 -0.00000 365 0.7544 -0.00000 366 1.2957 0.00000 367 1.4082 0.00000 368 1.4147 0.00000 369 1.5015 0.00000 370 1.5858 0.00000 371 1.6840 0.00000 372 1.7241 0.00000 373 1.7823 0.00000 374 1.7845 0.00000 375 1.8851 0.00000 376 1.9894 0.00000 377 2.1063 0.00000 378 2.1199 0.00000 379 2.2834 0.00000 380 2.3003 0.00000 381 2.7175 0.00000 382 2.7759 0.00000 383 2.7917 0.00000 384 2.8386 0.00000 385 2.9878 0.00000 386 3.0721 0.00000 387 3.3148 0.00000 388 3.3285 0.00000 389 3.3404 0.00000 390 3.3867 0.00000 391 3.6048 0.00000 392 3.7956 0.00000 393 3.8627 0.00000 394 3.9796 0.00000 395 4.0170 0.00000 396 4.0899 0.00000 397 4.1089 0.00000 398 4.1446 0.00000 399 4.2525 0.00000 400 4.2764 0.00000 401 4.7326 0.00000 402 4.9359 0.00000 403 5.0570 0.00000 404 5.0645 0.00000 405 5.2110 0.00000 406 5.2569 0.00000 407 5.3699 0.00000 408 5.4082 0.00000 409 5.4290 0.00000 410 5.4550 0.00000 411 5.4823 0.00000 412 5.5631 0.00000 413 5.6145 0.00000 414 5.7389 0.00000 415 5.7721 0.00000 416 5.8612 0.00000 417 5.9111 0.00000 418 5.9342 0.00000 419 5.9498 0.00000 420 5.9788 0.00000 421 5.9918 0.00000 422 5.9987 0.00000 423 6.0085 0.00000 424 6.0499 0.00000 425 6.0912 0.00000 426 6.1214 0.00000 427 6.1675 0.00000 428 6.3485 0.00000 429 6.3892 0.00000 430 6.4839 0.00000 431 6.5104 0.00000 432 6.5464 0.00000 433 6.6763 0.00000 434 6.7155 0.00000 435 6.7396 0.00000 436 6.7797 0.00000 437 6.8100 0.00000 438 6.8302 0.00000 439 6.8566 0.00000 440 6.8883 0.00000 441 6.9478 0.00000 442 6.9920 0.00000 443 7.0270 0.00000 444 7.0564 0.00000 445 7.1080 0.00000 446 7.1364 0.00000 447 7.2321 0.00000 448 7.3047 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.7728 1.00000 2 -21.4281 1.00000 3 -21.0539 1.00000 4 -20.9323 1.00000 5 -12.5398 1.00000 6 -9.5692 1.00000 7 -9.4344 1.00000 8 -9.2012 1.00000 9 -8.8860 1.00000 10 -8.2799 1.00000 11 -8.2743 1.00000 12 -8.2118 1.00000 13 -7.7680 1.00000 14 -7.5555 1.00000 15 -7.3915 1.00000 16 -7.3846 1.00000 17 -7.2891 1.00000 18 -7.2516 1.00000 19 -7.0805 1.00000 20 -7.0540 1.00000 21 -7.0515 1.00000 22 -7.0377 1.00000 23 -7.0261 1.00000 24 -6.8718 1.00000 25 -6.8665 1.00000 26 -6.8133 1.00000 27 -6.7162 1.00000 28 -6.7090 1.00000 29 -6.6806 1.00000 30 -6.6512 1.00000 31 -6.6443 1.00000 32 -6.6151 1.00000 33 -6.5343 1.00000 34 -6.5200 1.00000 35 -6.4754 1.00000 36 -6.4285 1.00000 37 -6.4257 1.00000 38 -6.3909 1.00000 39 -6.3214 1.00000 40 -6.3081 1.00000 41 -6.3032 1.00000 42 -6.2818 1.00000 43 -6.2778 1.00000 44 -6.1716 1.00000 45 -6.1676 1.00000 46 -6.1524 1.00000 47 -6.1119 1.00000 48 -6.0667 1.00000 49 -6.0611 1.00000 50 -6.0029 1.00000 51 -5.9989 1.00000 52 -5.9741 1.00000 53 -5.9676 1.00000 54 -5.9467 1.00000 55 -5.9352 1.00000 56 -5.9259 1.00000 57 -5.9146 1.00000 58 -5.9107 1.00000 59 -5.9030 1.00000 60 -5.9007 1.00000 61 -5.8933 1.00000 62 -5.8920 1.00000 63 -5.8889 1.00000 64 -5.8112 1.00000 65 -5.8034 1.00000 66 -5.7573 1.00000 67 -5.7345 1.00000 68 -5.7090 1.00000 69 -5.6657 1.00000 70 -5.6381 1.00000 71 -5.6005 1.00000 72 -5.5569 1.00000 73 -5.5520 1.00000 74 -5.5428 1.00000 75 -5.5160 1.00000 76 -5.4807 1.00000 77 -5.4790 1.00000 78 -5.3553 1.00000 79 -5.3518 1.00000 80 -5.2383 1.00000 81 -5.2359 1.00000 82 -5.2006 1.00000 83 -5.1796 1.00000 84 -5.1614 1.00000 85 -5.1353 1.00000 86 -5.1145 1.00000 87 -5.0927 1.00000 88 -5.0331 1.00000 89 -5.0218 1.00000 90 -5.0000 1.00000 91 -4.9952 1.00000 92 -4.9687 1.00000 93 -4.9552 1.00000 94 -4.9380 1.00000 95 -4.9263 1.00000 96 -4.8978 1.00000 97 -4.8399 1.00000 98 -4.8300 1.00000 99 -4.7916 1.00000 100 -4.7692 1.00000 101 -4.7472 1.00000 102 -4.7302 1.00000 103 -4.7191 1.00000 104 -4.6980 1.00000 105 -4.6896 1.00000 106 -4.6664 1.00000 107 -4.6478 1.00000 108 -4.5975 1.00000 109 -4.5726 1.00000 110 -4.5587 1.00000 111 -4.5424 1.00000 112 -4.5220 1.00000 113 -4.5041 1.00000 114 -4.4977 1.00000 115 -4.4545 1.00000 116 -4.4361 1.00000 117 -4.4019 1.00000 118 -4.3220 1.00000 119 -4.3131 1.00000 120 -4.3051 1.00000 121 -4.2779 1.00000 122 -4.2616 1.00000 123 -4.2014 1.00000 124 -4.1945 1.00000 125 -4.1521 1.00000 126 -4.1166 1.00000 127 -4.1114 1.00000 128 -4.1064 1.00000 129 -4.0983 1.00000 130 -4.0724 1.00000 131 -4.0565 1.00000 132 -4.0177 1.00000 133 -4.0056 1.00000 134 -4.0035 1.00000 135 -3.9984 1.00000 136 -3.9868 1.00000 137 -3.9546 1.00000 138 -3.9379 1.00000 139 -3.9266 1.00000 140 -3.9098 1.00000 141 -3.9028 1.00000 142 -3.8799 1.00000 143 -3.8763 1.00000 144 -3.8462 1.00000 145 -3.8345 1.00000 146 -3.8131 1.00000 147 -3.7768 1.00000 148 -3.7211 1.00000 149 -3.7132 1.00000 150 -3.7024 1.00000 151 -3.6991 1.00000 152 -3.6890 1.00000 153 -3.6857 1.00000 154 -3.6605 1.00000 155 -3.6251 1.00000 156 -3.6187 1.00000 157 -3.5968 1.00000 158 -3.5724 1.00000 159 -3.5660 1.00000 160 -3.5499 1.00000 161 -3.5412 1.00000 162 -3.5062 1.00000 163 -3.4982 1.00000 164 -3.4952 1.00000 165 -3.4864 1.00000 166 -3.4802 1.00000 167 -3.4727 1.00000 168 -3.4435 1.00000 169 -3.4339 1.00000 170 -3.4297 1.00000 171 -3.3810 1.00000 172 -3.3782 1.00000 173 -3.3615 1.00000 174 -3.3494 1.00000 175 -3.3429 1.00000 176 -3.3341 1.00000 177 -3.3159 1.00000 178 -3.3109 1.00000 179 -3.3013 1.00000 180 -3.2899 1.00000 181 -3.2871 1.00000 182 -3.2391 1.00000 183 -3.2244 1.00000 184 -3.2059 1.00000 185 -3.1897 1.00000 186 -3.1854 1.00000 187 -3.1755 1.00000 188 -3.1641 1.00000 189 -3.1553 1.00000 190 -3.1438 1.00000 191 -3.1398 1.00000 192 -3.1352 1.00000 193 -3.1323 1.00000 194 -3.1155 1.00000 195 -3.1094 1.00000 196 -3.0948 1.00000 197 -3.0868 1.00000 198 -3.0558 1.00000 199 -3.0301 1.00000 200 -2.9575 1.00000 201 -2.9297 1.00000 202 -2.9194 1.00000 203 -2.8701 1.00000 204 -2.8456 1.00000 205 -2.8428 1.00000 206 -2.8266 1.00000 207 -2.8192 1.00000 208 -2.8041 1.00000 209 -2.7380 1.00000 210 -2.7341 1.00000 211 -2.7205 1.00000 212 -2.7046 1.00000 213 -2.6974 1.00000 214 -2.6756 1.00000 215 -2.6177 1.00000 216 -2.5567 1.00000 217 -2.5439 1.00000 218 -2.5419 1.00000 219 -2.5340 1.00000 220 -2.5176 1.00000 221 -2.4916 1.00000 222 -2.3813 1.00000 223 -2.3792 1.00000 224 -2.3709 1.00000 225 -2.3655 1.00000 226 -2.3627 1.00000 227 -2.3576 1.00000 228 -2.3501 1.00000 229 -2.3431 1.00000 230 -2.3379 1.00000 231 -2.3316 1.00000 232 -2.3225 1.00000 233 -2.2957 1.00000 234 -2.2723 1.00000 235 -2.2680 1.00000 236 -2.2557 1.00000 237 -2.2457 1.00000 238 -2.1678 1.00000 239 -2.1654 1.00000 240 -2.1562 1.00000 241 -2.1520 1.00000 242 -2.1138 1.00000 243 -2.0959 1.00000 244 -2.0829 1.00000 245 -2.0078 1.00000 246 -1.9871 1.00000 247 -1.9596 1.00000 248 -1.9525 1.00000 249 -1.9287 1.00000 250 -1.9147 1.00000 251 -1.8935 1.00000 252 -1.8896 1.00000 253 -1.8086 1.00000 254 -1.8042 1.00000 255 -1.7790 1.00000 256 -1.7731 1.00000 257 -1.7089 1.00000 258 -1.7044 1.00000 259 -1.6201 1.00000 260 -1.6009 1.00000 261 -1.5920 1.00000 262 -1.5772 1.00000 263 -1.5751 1.00000 264 -1.5609 1.00000 265 -1.5590 1.00000 266 -1.5103 1.00000 267 -1.4989 1.00000 268 -1.4223 1.00000 269 -1.4189 1.00000 270 -1.3961 1.00000 271 -1.3924 1.00000 272 -1.3837 1.00000 273 -1.3635 1.00000 274 -1.3426 1.00000 275 -1.3381 1.00000 276 -1.3100 1.00000 277 -1.3077 1.00000 278 -1.3002 1.00000 279 -1.2957 1.00000 280 -1.2888 1.00000 281 -1.2651 1.00000 282 -1.2584 1.00000 283 -1.2457 1.00000 284 -1.2242 1.00000 285 -1.1994 1.00000 286 -1.1921 1.00000 287 -1.1800 1.00000 288 -1.1525 1.00000 289 -1.1384 1.00000 290 -1.0981 1.00000 291 -1.0955 1.00000 292 -1.0559 1.00000 293 -1.0421 1.00000 294 -1.0342 1.00000 295 -1.0291 1.00000 296 -1.0217 1.00000 297 -0.9823 1.00000 298 -0.8767 1.00000 299 -0.8681 1.00000 300 -0.8412 1.00000 301 -0.8286 1.00000 302 -0.8155 1.00000 303 -0.8085 1.00000 304 -0.7716 1.00000 305 -0.7666 1.00000 306 -0.7506 1.00000 307 -0.7117 1.00000 308 -0.6966 1.00000 309 -0.6824 1.00000 310 -0.6439 1.00000 311 -0.6322 1.00000 312 -0.6281 1.00000 313 -0.6064 1.00000 314 -0.5786 1.00000 315 -0.5651 1.00000 316 -0.5620 1.00000 317 -0.5260 1.00000 318 -0.5060 1.00000 319 -0.5043 1.00000 320 -0.4892 1.00000 321 -0.4511 1.00000 322 -0.4387 1.00000 323 -0.4162 1.00000 324 -0.3993 1.00000 325 -0.3842 1.00000 326 -0.3819 1.00000 327 -0.3743 1.00000 328 -0.3671 1.00001 329 -0.3580 1.00002 330 -0.3368 1.00021 331 -0.3288 1.00046 332 -0.3181 1.00126 333 -0.3162 1.00149 334 -0.3089 1.00273 335 -0.2993 1.00559 336 -0.2568 1.03531 337 -0.2159 0.83451 338 -0.1938 0.49594 339 -0.1850 0.34978 340 -0.1692 0.13171 341 -0.1303 -0.03510 342 -0.1250 -0.03247 343 -0.1208 -0.02922 344 -0.1160 -0.02495 345 -0.1121 -0.02133 346 -0.1064 -0.01630 347 -0.0836 -0.00385 348 -0.0823 -0.00350 349 0.0410 -0.00000 350 0.0737 -0.00000 351 0.0807 -0.00000 352 0.1081 -0.00000 353 0.1232 -0.00000 354 0.1377 -0.00000 355 0.1483 -0.00000 356 0.1544 -0.00000 357 0.3603 -0.00000 358 0.4612 -0.00000 359 0.4761 -0.00000 360 0.4778 -0.00000 361 0.5748 -0.00000 362 0.6223 -0.00000 363 0.6535 -0.00000 364 0.6658 -0.00000 365 0.7596 -0.00000 366 1.2983 0.00000 367 1.4074 0.00000 368 1.4155 0.00000 369 1.5020 0.00000 370 1.5894 0.00000 371 1.6795 0.00000 372 1.7385 0.00000 373 1.7826 0.00000 374 1.7835 0.00000 375 1.8832 0.00000 376 1.9830 0.00000 377 2.1056 0.00000 378 2.1157 0.00000 379 2.2833 0.00000 380 2.2971 0.00000 381 2.7187 0.00000 382 2.7806 0.00000 383 2.7959 0.00000 384 2.8166 0.00000 385 2.9981 0.00000 386 3.1047 0.00000 387 3.2932 0.00000 388 3.3300 0.00000 389 3.3323 0.00000 390 3.3860 0.00000 391 3.6010 0.00000 392 3.7723 0.00000 393 3.8850 0.00000 394 3.9908 0.00000 395 4.0113 0.00000 396 4.0868 0.00000 397 4.1110 0.00000 398 4.1432 0.00000 399 4.2467 0.00000 400 4.2830 0.00000 401 4.7546 0.00000 402 4.8958 0.00000 403 5.0560 0.00000 404 5.0640 0.00000 405 5.2131 0.00000 406 5.2840 0.00000 407 5.3641 0.00000 408 5.4015 0.00000 409 5.4323 0.00000 410 5.4686 0.00000 411 5.4890 0.00000 412 5.5453 0.00000 413 5.6450 0.00000 414 5.7365 0.00000 415 5.7582 0.00000 416 5.8692 0.00000 417 5.8900 0.00000 418 5.9362 0.00000 419 5.9524 0.00000 420 5.9684 0.00000 421 5.9881 0.00000 422 5.9999 0.00000 423 6.0071 0.00000 424 6.0231 0.00000 425 6.0587 0.00000 426 6.1233 0.00000 427 6.2165 0.00000 428 6.3342 0.00000 429 6.4432 0.00000 430 6.4774 0.00000 431 6.5011 0.00000 432 6.5460 0.00000 433 6.6414 0.00000 434 6.7179 0.00000 435 6.7507 0.00000 436 6.7780 0.00000 437 6.8029 0.00000 438 6.8284 0.00000 439 6.8885 0.00000 440 6.9276 0.00000 441 6.9513 0.00000 442 6.9927 0.00000 443 7.0157 0.00000 444 7.0476 0.00000 445 7.0863 0.00000 446 7.1583 0.00000 447 7.2641 0.00000 448 7.4544 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.7728 1.00000 2 -21.4280 1.00000 3 -21.0540 1.00000 4 -20.9323 1.00000 5 -12.5399 1.00000 6 -9.5698 1.00000 7 -9.4342 1.00000 8 -9.2006 1.00000 9 -8.8864 1.00000 10 -8.2773 1.00000 11 -8.2753 1.00000 12 -8.2128 1.00000 13 -7.7723 1.00000 14 -7.5462 1.00000 15 -7.3903 1.00000 16 -7.3832 1.00000 17 -7.2888 1.00000 18 -7.2561 1.00000 19 -7.0797 1.00000 20 -7.0551 1.00000 21 -7.0529 1.00000 22 -7.0457 1.00000 23 -7.0279 1.00000 24 -6.8739 1.00000 25 -6.8653 1.00000 26 -6.8110 1.00000 27 -6.7189 1.00000 28 -6.7109 1.00000 29 -6.6768 1.00000 30 -6.6516 1.00000 31 -6.6439 1.00000 32 -6.6017 1.00000 33 -6.5381 1.00000 34 -6.5177 1.00000 35 -6.4835 1.00000 36 -6.4283 1.00000 37 -6.4218 1.00000 38 -6.4003 1.00000 39 -6.3196 1.00000 40 -6.3095 1.00000 41 -6.3048 1.00000 42 -6.2857 1.00000 43 -6.2758 1.00000 44 -6.1738 1.00000 45 -6.1701 1.00000 46 -6.1550 1.00000 47 -6.1120 1.00000 48 -6.0617 1.00000 49 -6.0560 1.00000 50 -5.9996 1.00000 51 -5.9940 1.00000 52 -5.9714 1.00000 53 -5.9645 1.00000 54 -5.9426 1.00000 55 -5.9365 1.00000 56 -5.9318 1.00000 57 -5.9175 1.00000 58 -5.9073 1.00000 59 -5.9034 1.00000 60 -5.8949 1.00000 61 -5.8926 1.00000 62 -5.8901 1.00000 63 -5.8878 1.00000 64 -5.8094 1.00000 65 -5.8038 1.00000 66 -5.7505 1.00000 67 -5.7354 1.00000 68 -5.7046 1.00000 69 -5.6696 1.00000 70 -5.6370 1.00000 71 -5.6044 1.00000 72 -5.5550 1.00000 73 -5.5501 1.00000 74 -5.5424 1.00000 75 -5.5216 1.00000 76 -5.4855 1.00000 77 -5.4804 1.00000 78 -5.3516 1.00000 79 -5.3496 1.00000 80 -5.2549 1.00000 81 -5.2366 1.00000 82 -5.1884 1.00000 83 -5.1774 1.00000 84 -5.1667 1.00000 85 -5.1327 1.00000 86 -5.1165 1.00000 87 -5.0882 1.00000 88 -5.0302 1.00000 89 -5.0187 1.00000 90 -5.0050 1.00000 91 -4.9998 1.00000 92 -4.9725 1.00000 93 -4.9566 1.00000 94 -4.9304 1.00000 95 -4.9236 1.00000 96 -4.9031 1.00000 97 -4.8381 1.00000 98 -4.8342 1.00000 99 -4.7926 1.00000 100 -4.7727 1.00000 101 -4.7568 1.00000 102 -4.7285 1.00000 103 -4.7149 1.00000 104 -4.6937 1.00000 105 -4.6910 1.00000 106 -4.6747 1.00000 107 -4.6517 1.00000 108 -4.5882 1.00000 109 -4.5710 1.00000 110 -4.5589 1.00000 111 -4.5417 1.00000 112 -4.5152 1.00000 113 -4.5066 1.00000 114 -4.4932 1.00000 115 -4.4561 1.00000 116 -4.4375 1.00000 117 -4.4057 1.00000 118 -4.3258 1.00000 119 -4.3166 1.00000 120 -4.3084 1.00000 121 -4.2728 1.00000 122 -4.2575 1.00000 123 -4.1963 1.00000 124 -4.1850 1.00000 125 -4.1578 1.00000 126 -4.1229 1.00000 127 -4.1057 1.00000 128 -4.1002 1.00000 129 -4.0953 1.00000 130 -4.0755 1.00000 131 -4.0651 1.00000 132 -4.0048 1.00000 133 -4.0038 1.00000 134 -3.9992 1.00000 135 -3.9918 1.00000 136 -3.9794 1.00000 137 -3.9442 1.00000 138 -3.9408 1.00000 139 -3.9260 1.00000 140 -3.9178 1.00000 141 -3.9071 1.00000 142 -3.8887 1.00000 143 -3.8783 1.00000 144 -3.8395 1.00000 145 -3.8338 1.00000 146 -3.8185 1.00000 147 -3.7839 1.00000 148 -3.7171 1.00000 149 -3.7117 1.00000 150 -3.6998 1.00000 151 -3.6967 1.00000 152 -3.6905 1.00000 153 -3.6879 1.00000 154 -3.6600 1.00000 155 -3.6184 1.00000 156 -3.6171 1.00000 157 -3.5972 1.00000 158 -3.5789 1.00000 159 -3.5734 1.00000 160 -3.5475 1.00000 161 -3.5417 1.00000 162 -3.5136 1.00000 163 -3.5045 1.00000 164 -3.4984 1.00000 165 -3.4930 1.00000 166 -3.4904 1.00000 167 -3.4765 1.00000 168 -3.4561 1.00000 169 -3.4507 1.00000 170 -3.4333 1.00000 171 -3.3857 1.00000 172 -3.3799 1.00000 173 -3.3632 1.00000 174 -3.3589 1.00000 175 -3.3447 1.00000 176 -3.3387 1.00000 177 -3.3260 1.00000 178 -3.3206 1.00000 179 -3.3064 1.00000 180 -3.2928 1.00000 181 -3.2892 1.00000 182 -3.2346 1.00000 183 -3.2245 1.00000 184 -3.2110 1.00000 185 -3.1867 1.00000 186 -3.1796 1.00000 187 -3.1747 1.00000 188 -3.1644 1.00000 189 -3.1443 1.00000 190 -3.1400 1.00000 191 -3.1360 1.00000 192 -3.1206 1.00000 193 -3.1136 1.00000 194 -3.1092 1.00000 195 -3.1049 1.00000 196 -3.0952 1.00000 197 -3.0780 1.00000 198 -3.0431 1.00000 199 -3.0282 1.00000 200 -2.9495 1.00000 201 -2.9302 1.00000 202 -2.9235 1.00000 203 -2.8618 1.00000 204 -2.8532 1.00000 205 -2.8397 1.00000 206 -2.8266 1.00000 207 -2.8187 1.00000 208 -2.8004 1.00000 209 -2.7342 1.00000 210 -2.7285 1.00000 211 -2.7185 1.00000 212 -2.7065 1.00000 213 -2.7014 1.00000 214 -2.6964 1.00000 215 -2.6256 1.00000 216 -2.5541 1.00000 217 -2.5485 1.00000 218 -2.5407 1.00000 219 -2.5271 1.00000 220 -2.5073 1.00000 221 -2.4966 1.00000 222 -2.3816 1.00000 223 -2.3774 1.00000 224 -2.3679 1.00000 225 -2.3642 1.00000 226 -2.3621 1.00000 227 -2.3577 1.00000 228 -2.3505 1.00000 229 -2.3473 1.00000 230 -2.3416 1.00000 231 -2.3356 1.00000 232 -2.3280 1.00000 233 -2.2972 1.00000 234 -2.2622 1.00000 235 -2.2617 1.00000 236 -2.2512 1.00000 237 -2.2416 1.00000 238 -2.1741 1.00000 239 -2.1655 1.00000 240 -2.1606 1.00000 241 -2.1502 1.00000 242 -2.1149 1.00000 243 -2.0924 1.00000 244 -2.0725 1.00000 245 -2.0190 1.00000 246 -1.9914 1.00000 247 -1.9584 1.00000 248 -1.9545 1.00000 249 -1.9131 1.00000 250 -1.9090 1.00000 251 -1.9039 1.00000 252 -1.8823 1.00000 253 -1.8077 1.00000 254 -1.8031 1.00000 255 -1.7807 1.00000 256 -1.7670 1.00000 257 -1.7072 1.00000 258 -1.7033 1.00000 259 -1.6157 1.00000 260 -1.6083 1.00000 261 -1.6005 1.00000 262 -1.5823 1.00000 263 -1.5760 1.00000 264 -1.5606 1.00000 265 -1.5555 1.00000 266 -1.5116 1.00000 267 -1.4980 1.00000 268 -1.4232 1.00000 269 -1.4138 1.00000 270 -1.3977 1.00000 271 -1.3904 1.00000 272 -1.3868 1.00000 273 -1.3758 1.00000 274 -1.3391 1.00000 275 -1.3344 1.00000 276 -1.3173 1.00000 277 -1.3080 1.00000 278 -1.3019 1.00000 279 -1.2942 1.00000 280 -1.2901 1.00000 281 -1.2710 1.00000 282 -1.2538 1.00000 283 -1.2472 1.00000 284 -1.2229 1.00000 285 -1.2003 1.00000 286 -1.1896 1.00000 287 -1.1794 1.00000 288 -1.1519 1.00000 289 -1.1258 1.00000 290 -1.0984 1.00000 291 -1.0941 1.00000 292 -1.0532 1.00000 293 -1.0422 1.00000 294 -1.0343 1.00000 295 -1.0304 1.00000 296 -1.0208 1.00000 297 -0.9855 1.00000 298 -0.8778 1.00000 299 -0.8676 1.00000 300 -0.8364 1.00000 301 -0.8315 1.00000 302 -0.8188 1.00000 303 -0.8140 1.00000 304 -0.7872 1.00000 305 -0.7698 1.00000 306 -0.7458 1.00000 307 -0.7114 1.00000 308 -0.6967 1.00000 309 -0.6805 1.00000 310 -0.6518 1.00000 311 -0.6307 1.00000 312 -0.6284 1.00000 313 -0.6052 1.00000 314 -0.5792 1.00000 315 -0.5653 1.00000 316 -0.5594 1.00000 317 -0.5216 1.00000 318 -0.5099 1.00000 319 -0.5037 1.00000 320 -0.4921 1.00000 321 -0.4522 1.00000 322 -0.4398 1.00000 323 -0.4110 1.00000 324 -0.4064 1.00000 325 -0.3886 1.00000 326 -0.3845 1.00000 327 -0.3794 1.00000 328 -0.3641 1.00001 329 -0.3608 1.00001 330 -0.3351 1.00024 331 -0.3280 1.00050 332 -0.3173 1.00135 333 -0.3153 1.00160 334 -0.2985 1.00593 335 -0.2964 1.00682 336 -0.2431 1.02314 337 -0.2032 0.65328 338 -0.1865 0.37386 339 -0.1750 0.20225 340 -0.1644 0.08317 341 -0.1274 -0.03393 342 -0.1200 -0.02854 343 -0.1155 -0.02442 344 -0.1141 -0.02312 345 -0.1091 -0.01865 346 -0.1016 -0.01267 347 -0.0837 -0.00388 348 -0.0815 -0.00329 349 0.0451 -0.00000 350 0.0718 -0.00000 351 0.0748 -0.00000 352 0.1003 -0.00000 353 0.1166 -0.00000 354 0.1307 -0.00000 355 0.1454 -0.00000 356 0.1485 -0.00000 357 0.3657 -0.00000 358 0.4618 -0.00000 359 0.4744 -0.00000 360 0.4775 -0.00000 361 0.5608 -0.00000 362 0.6261 -0.00000 363 0.6510 -0.00000 364 0.6639 -0.00000 365 0.7643 -0.00000 366 1.2954 0.00000 367 1.4116 0.00000 368 1.4200 0.00000 369 1.5042 0.00000 370 1.5618 0.00000 371 1.6763 0.00000 372 1.7412 0.00000 373 1.7817 0.00000 374 1.7856 0.00000 375 1.8775 0.00000 376 2.0008 0.00000 377 2.1050 0.00000 378 2.1158 0.00000 379 2.2843 0.00000 380 2.2992 0.00000 381 2.7081 0.00000 382 2.7774 0.00000 383 2.7934 0.00000 384 2.8374 0.00000 385 2.9970 0.00000 386 3.0667 0.00000 387 3.3263 0.00000 388 3.3298 0.00000 389 3.3477 0.00000 390 3.3774 0.00000 391 3.5660 0.00000 392 3.8144 0.00000 393 3.8828 0.00000 394 3.9624 0.00000 395 4.0074 0.00000 396 4.0637 0.00000 397 4.1106 0.00000 398 4.1250 0.00000 399 4.2442 0.00000 400 4.2895 0.00000 401 4.8088 0.00000 402 4.8919 0.00000 403 5.0537 0.00000 404 5.0647 0.00000 405 5.2425 0.00000 406 5.2639 0.00000 407 5.3717 0.00000 408 5.3857 0.00000 409 5.4296 0.00000 410 5.4560 0.00000 411 5.4847 0.00000 412 5.5168 0.00000 413 5.6636 0.00000 414 5.7496 0.00000 415 5.7621 0.00000 416 5.8393 0.00000 417 5.9057 0.00000 418 5.9324 0.00000 419 5.9415 0.00000 420 5.9684 0.00000 421 5.9950 0.00000 422 6.0028 0.00000 423 6.0196 0.00000 424 6.0357 0.00000 425 6.0920 0.00000 426 6.1234 0.00000 427 6.1715 0.00000 428 6.3411 0.00000 429 6.4473 0.00000 430 6.4835 0.00000 431 6.5030 0.00000 432 6.5584 0.00000 433 6.6694 0.00000 434 6.7216 0.00000 435 6.7422 0.00000 436 6.7853 0.00000 437 6.7922 0.00000 438 6.8322 0.00000 439 6.8601 0.00000 440 6.9202 0.00000 441 6.9408 0.00000 442 6.9904 0.00000 443 7.0200 0.00000 444 7.0846 0.00000 445 7.1148 0.00000 446 7.1862 0.00000 447 7.2934 0.00000 448 7.5851 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.7729 1.00000 2 -21.4281 1.00000 3 -21.0540 1.00000 4 -20.9324 1.00000 5 -12.5399 1.00000 6 -9.4398 1.00000 7 -9.2016 1.00000 8 -9.1052 1.00000 9 -9.1005 1.00000 10 -9.0953 1.00000 11 -7.8681 1.00000 12 -7.7623 1.00000 13 -7.7514 1.00000 14 -7.6536 1.00000 15 -7.4114 1.00000 16 -7.4014 1.00000 17 -7.3993 1.00000 18 -7.2730 1.00000 19 -6.9430 1.00000 20 -6.9319 1.00000 21 -6.9303 1.00000 22 -6.9283 1.00000 23 -6.9227 1.00000 24 -6.9184 1.00000 25 -6.7183 1.00000 26 -6.6415 1.00000 27 -6.6385 1.00000 28 -6.6306 1.00000 29 -6.6273 1.00000 30 -6.6230 1.00000 31 -6.5828 1.00000 32 -6.5664 1.00000 33 -6.5652 1.00000 34 -6.5621 1.00000 35 -6.5590 1.00000 36 -6.5535 1.00000 37 -6.5192 1.00000 38 -6.4208 1.00000 39 -6.4185 1.00000 40 -6.4154 1.00000 41 -6.4111 1.00000 42 -6.4089 1.00000 43 -6.3804 1.00000 44 -6.3639 1.00000 45 -6.3607 1.00000 46 -6.3329 1.00000 47 -6.1280 1.00000 48 -6.1197 1.00000 49 -6.1183 1.00000 50 -6.1156 1.00000 51 -6.1113 1.00000 52 -6.1079 1.00000 53 -5.9993 1.00000 54 -5.9933 1.00000 55 -5.9862 1.00000 56 -5.9390 1.00000 57 -5.9219 1.00000 58 -5.9161 1.00000 59 -5.9140 1.00000 60 -5.9117 1.00000 61 -5.9043 1.00000 62 -5.7269 1.00000 63 -5.6424 1.00000 64 -5.6372 1.00000 65 -5.6193 1.00000 66 -5.6135 1.00000 67 -5.6122 1.00000 68 -5.6097 1.00000 69 -5.6083 1.00000 70 -5.6049 1.00000 71 -5.5995 1.00000 72 -5.5735 1.00000 73 -5.5712 1.00000 74 -5.5426 1.00000 75 -5.4773 1.00000 76 -5.4737 1.00000 77 -5.4709 1.00000 78 -5.4699 1.00000 79 -5.4674 1.00000 80 -5.4622 1.00000 81 -5.3574 1.00000 82 -5.3462 1.00000 83 -5.3383 1.00000 84 -5.1805 1.00000 85 -5.1457 1.00000 86 -5.1223 1.00000 87 -5.1097 1.00000 88 -5.0367 1.00000 89 -4.9961 1.00000 90 -4.9944 1.00000 91 -4.9923 1.00000 92 -4.9894 1.00000 93 -4.9828 1.00000 94 -4.9765 1.00000 95 -4.9674 1.00000 96 -4.9653 1.00000 97 -4.9558 1.00000 98 -4.9426 1.00000 99 -4.8619 1.00000 100 -4.8464 1.00000 101 -4.8456 1.00000 102 -4.7617 1.00000 103 -4.7023 1.00000 104 -4.6611 1.00000 105 -4.6559 1.00000 106 -4.6523 1.00000 107 -4.6479 1.00000 108 -4.6361 1.00000 109 -4.6307 1.00000 110 -4.5676 1.00000 111 -4.5035 1.00000 112 -4.5000 1.00000 113 -4.4543 1.00000 114 -4.3727 1.00000 115 -4.3697 1.00000 116 -4.3484 1.00000 117 -4.2795 1.00000 118 -4.2763 1.00000 119 -4.2723 1.00000 120 -4.2678 1.00000 121 -4.2667 1.00000 122 -4.2634 1.00000 123 -4.2607 1.00000 124 -4.2559 1.00000 125 -4.2519 1.00000 126 -4.2470 1.00000 127 -4.2423 1.00000 128 -4.2336 1.00000 129 -4.1286 1.00000 130 -3.9904 1.00000 131 -3.9787 1.00000 132 -3.9758 1.00000 133 -3.9485 1.00000 134 -3.9417 1.00000 135 -3.9391 1.00000 136 -3.9337 1.00000 137 -3.9250 1.00000 138 -3.9201 1.00000 139 -3.8864 1.00000 140 -3.8773 1.00000 141 -3.8176 1.00000 142 -3.8075 1.00000 143 -3.8033 1.00000 144 -3.7907 1.00000 145 -3.7866 1.00000 146 -3.7841 1.00000 147 -3.7746 1.00000 148 -3.7047 1.00000 149 -3.7026 1.00000 150 -3.6984 1.00000 151 -3.6929 1.00000 152 -3.6909 1.00000 153 -3.6878 1.00000 154 -3.6766 1.00000 155 -3.6719 1.00000 156 -3.6577 1.00000 157 -3.6230 1.00000 158 -3.6217 1.00000 159 -3.6170 1.00000 160 -3.6104 1.00000 161 -3.6059 1.00000 162 -3.5939 1.00000 163 -3.5571 1.00000 164 -3.5490 1.00000 165 -3.5340 1.00000 166 -3.4866 1.00000 167 -3.4786 1.00000 168 -3.4466 1.00000 169 -3.4139 1.00000 170 -3.4114 1.00000 171 -3.4055 1.00000 172 -3.4012 1.00000 173 -3.3985 1.00000 174 -3.3957 1.00000 175 -3.3922 1.00000 176 -3.3903 1.00000 177 -3.3771 1.00000 178 -3.3610 1.00000 179 -3.3543 1.00000 180 -3.3486 1.00000 181 -3.3170 1.00000 182 -3.3158 1.00000 183 -3.3076 1.00000 184 -3.2644 1.00000 185 -3.2582 1.00000 186 -3.2460 1.00000 187 -3.2281 1.00000 188 -3.2238 1.00000 189 -3.2105 1.00000 190 -3.1772 1.00000 191 -3.1577 1.00000 192 -3.1061 1.00000 193 -3.0841 1.00000 194 -3.0790 1.00000 195 -3.0745 1.00000 196 -3.0617 1.00000 197 -2.9908 1.00000 198 -2.9741 1.00000 199 -2.9624 1.00000 200 -2.9603 1.00000 201 -2.9538 1.00000 202 -2.9382 1.00000 203 -2.8961 1.00000 204 -2.8871 1.00000 205 -2.8619 1.00000 206 -2.8088 1.00000 207 -2.7829 1.00000 208 -2.7780 1.00000 209 -2.7194 1.00000 210 -2.6893 1.00000 211 -2.6741 1.00000 212 -2.6628 1.00000 213 -2.6267 1.00000 214 -2.4186 1.00000 215 -2.4063 1.00000 216 -2.3816 1.00000 217 -2.3326 1.00000 218 -2.3280 1.00000 219 -2.3223 1.00000 220 -2.3204 1.00000 221 -2.3165 1.00000 222 -2.3102 1.00000 223 -2.2900 1.00000 224 -2.2837 1.00000 225 -2.2779 1.00000 226 -2.2334 1.00000 227 -2.2251 1.00000 228 -2.2184 1.00000 229 -2.2091 1.00000 230 -2.1843 1.00000 231 -2.1820 1.00000 232 -2.1716 1.00000 233 -2.1672 1.00000 234 -2.1622 1.00000 235 -2.1534 1.00000 236 -2.1465 1.00000 237 -2.1386 1.00000 238 -2.1322 1.00000 239 -2.0591 1.00000 240 -2.0522 1.00000 241 -2.0453 1.00000 242 -2.0368 1.00000 243 -2.0323 1.00000 244 -2.0293 1.00000 245 -2.0134 1.00000 246 -1.9874 1.00000 247 -1.9271 1.00000 248 -1.9101 1.00000 249 -1.9086 1.00000 250 -1.9015 1.00000 251 -1.8962 1.00000 252 -1.8909 1.00000 253 -1.8823 1.00000 254 -1.8722 1.00000 255 -1.8576 1.00000 256 -1.8495 1.00000 257 -1.8339 1.00000 258 -1.8183 1.00000 259 -1.8048 1.00000 260 -1.8006 1.00000 261 -1.7934 1.00000 262 -1.5789 1.00000 263 -1.5618 1.00000 264 -1.5194 1.00000 265 -1.4644 1.00000 266 -1.4584 1.00000 267 -1.4514 1.00000 268 -1.4103 1.00000 269 -1.4033 1.00000 270 -1.3965 1.00000 271 -1.3943 1.00000 272 -1.3907 1.00000 273 -1.3669 1.00000 274 -1.2997 1.00000 275 -1.2960 1.00000 276 -1.2734 1.00000 277 -1.1941 1.00000 278 -1.1872 1.00000 279 -1.1819 1.00000 280 -1.1763 1.00000 281 -1.1729 1.00000 282 -1.1715 1.00000 283 -1.1567 1.00000 284 -1.1504 1.00000 285 -1.1241 1.00000 286 -1.0642 1.00000 287 -1.0498 1.00000 288 -1.0366 1.00000 289 -1.0285 1.00000 290 -1.0239 1.00000 291 -1.0220 1.00000 292 -1.0165 1.00000 293 -1.0124 1.00000 294 -1.0092 1.00000 295 -1.0050 1.00000 296 -1.0006 1.00000 297 -0.9792 1.00000 298 -0.9715 1.00000 299 -0.9701 1.00000 300 -0.9613 1.00000 301 -0.9149 1.00000 302 -0.9096 1.00000 303 -0.8809 1.00000 304 -0.8021 1.00000 305 -0.7360 1.00000 306 -0.7325 1.00000 307 -0.7195 1.00000 308 -0.7124 1.00000 309 -0.7086 1.00000 310 -0.6677 1.00000 311 -0.6126 1.00000 312 -0.6092 1.00000 313 -0.6018 1.00000 314 -0.5434 1.00000 315 -0.5369 1.00000 316 -0.5280 1.00000 317 -0.5251 1.00000 318 -0.5220 1.00000 319 -0.5054 1.00000 320 -0.4960 1.00000 321 -0.4899 1.00000 322 -0.4808 1.00000 323 -0.4398 1.00000 324 -0.4325 1.00000 325 -0.4257 1.00000 326 -0.4239 1.00000 327 -0.4162 1.00000 328 -0.4090 1.00000 329 -0.3904 1.00000 330 -0.3825 1.00000 331 -0.3751 1.00000 332 -0.3701 1.00000 333 -0.3678 1.00001 334 -0.3623 1.00001 335 -0.3596 1.00001 336 -0.3562 1.00002 337 -0.3530 1.00003 338 -0.3514 1.00004 339 -0.3466 1.00007 340 -0.3287 1.00046 341 -0.3180 1.00126 342 -0.3139 1.00180 343 -0.1948 0.51372 344 -0.0929 -0.00743 345 -0.0830 -0.00368 346 -0.0792 -0.00275 347 -0.0747 -0.00190 348 -0.0680 -0.00106 349 -0.0494 -0.00017 350 -0.0317 -0.00002 351 -0.0271 -0.00001 352 0.0053 -0.00000 353 0.2446 -0.00000 354 0.2477 -0.00000 355 0.2620 -0.00000 356 0.2653 -0.00000 357 0.2677 -0.00000 358 0.2736 -0.00000 359 0.4736 -0.00000 360 0.4804 -0.00000 361 0.4895 -0.00000 362 0.4925 -0.00000 363 0.4966 -0.00000 364 0.4988 -0.00000 365 0.5967 -0.00000 366 0.6100 -0.00000 367 0.6818 -0.00000 368 1.0203 -0.00000 369 1.0340 -0.00000 370 1.1455 0.00000 371 1.4812 0.00000 372 1.5141 0.00000 373 1.5379 0.00000 374 1.5422 0.00000 375 1.5513 0.00000 376 1.6993 0.00000 377 2.5306 0.00000 378 2.5865 0.00000 379 2.6397 0.00000 380 2.6914 0.00000 381 2.7075 0.00000 382 2.8394 0.00000 383 3.0937 0.00000 384 3.1018 0.00000 385 3.1073 0.00000 386 3.4730 0.00000 387 3.5720 0.00000 388 3.5800 0.00000 389 3.6008 0.00000 390 3.7805 0.00000 391 3.8172 0.00000 392 3.8280 0.00000 393 3.8466 0.00000 394 3.8903 0.00000 395 3.9602 0.00000 396 4.0409 0.00000 397 4.0538 0.00000 398 4.0700 0.00000 399 4.4444 0.00000 400 4.4509 0.00000 401 4.4705 0.00000 402 4.6845 0.00000 403 4.7442 0.00000 404 4.7552 0.00000 405 4.7800 0.00000 406 4.9483 0.00000 407 5.2582 0.00000 408 5.3428 0.00000 409 5.3978 0.00000 410 5.4695 0.00000 411 5.5171 0.00000 412 5.5507 0.00000 413 5.7077 0.00000 414 5.7570 0.00000 415 5.7806 0.00000 416 5.8046 0.00000 417 5.8502 0.00000 418 5.8734 0.00000 419 5.9235 0.00000 420 5.9940 0.00000 421 6.0314 0.00000 422 6.0749 0.00000 423 6.1330 0.00000 424 6.2847 0.00000 425 6.2924 0.00000 426 6.3209 0.00000 427 6.3836 0.00000 428 6.4353 0.00000 429 6.4720 0.00000 430 6.4984 0.00000 431 6.5193 0.00000 432 6.5592 0.00000 433 6.6341 0.00000 434 6.6519 0.00000 435 6.6566 0.00000 436 6.6819 0.00000 437 6.7828 0.00000 438 6.8899 0.00000 439 6.9375 0.00000 440 6.9816 0.00000 441 7.0282 0.00000 442 7.0483 0.00000 443 7.3092 0.00000 444 7.4015 0.00000 445 7.4406 0.00000 446 7.5418 0.00000 447 7.6807 0.00000 448 7.8549 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 -6.686 0.000 0.000 -0.012 0.000 -6.784 0.000 0.000 0.000 -6.570 -0.001 -0.001 -0.011 0.000 -6.670 -0.001 0.000 -0.001 -6.563 0.000 0.001 0.000 -0.001 -6.664 -0.012 -0.001 0.000 -6.572 0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.686 0.000 -0.011 0.001 -6.784 0.000 0.000 -0.012 0.000 -6.865 0.000 0.000 0.000 -6.670 -0.001 -0.001 -0.011 0.000 -6.754 -0.001 0.000 -0.001 -6.664 0.000 0.001 0.000 -0.001 -6.748 -0.012 -0.001 0.000 -6.673 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.783 0.000 -0.011 0.001 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 -0.000 0.001 0.000 0.000 -0.052 0.000 -0.002 -0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.001 -0.000 0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.686 0.000 0.000 -0.012 0.000 -6.784 0.000 0.000 0.000 -6.570 -0.001 -0.001 -0.011 0.000 -6.670 -0.001 0.000 -0.001 -6.563 0.000 0.001 0.000 -0.001 -6.664 -0.012 -0.001 0.000 -6.572 0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.686 0.000 -0.011 0.001 -6.784 0.000 0.000 -0.012 0.000 -6.865 0.000 0.000 0.000 -6.670 -0.001 -0.001 -0.011 0.000 -6.754 -0.001 0.000 -0.001 -6.664 0.000 0.001 0.000 -0.001 -6.748 -0.012 -0.001 0.000 -6.673 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.783 0.000 -0.011 0.001 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 -0.000 0.001 0.000 0.000 -0.052 0.000 -0.002 -0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.001 -0.000 0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.163 -0.001 0.003 -0.229 0.002 -2.128 0.001 -0.002 0.048 -0.001 -0.001 0.001 -0.001 -0.000 -0.051 0.000 -0.001 4.049 -0.019 -0.007 -0.230 0.001 -2.242 0.012 0.004 0.057 -0.003 0.002 -0.267 -0.000 -0.001 0.016 0.003 -0.019 4.341 0.006 -0.002 -0.002 0.012 -2.766 -0.004 0.001 0.847 -0.139 -0.001 -0.327 -0.000 -0.000 -0.229 -0.007 0.006 4.005 -0.002 0.056 0.004 -0.004 -2.214 0.001 0.001 -0.000 -0.000 -0.001 -0.268 0.000 0.002 -0.230 -0.002 -0.002 3.171 -0.001 0.049 0.001 0.001 -2.134 -0.002 0.001 -0.051 -0.001 -0.000 0.003 -2.128 0.001 -0.002 0.056 -0.001 2.725 -0.000 0.001 0.074 0.000 0.000 -0.000 0.000 0.000 0.050 -0.000 0.001 -2.242 0.012 0.004 0.049 -0.000 2.268 -0.007 -0.003 0.073 0.002 -0.001 0.253 0.000 0.001 -0.018 -0.002 0.012 -2.766 -0.004 0.001 0.001 -0.007 2.965 0.003 -0.001 -0.737 0.097 0.001 0.382 0.000 -0.000 0.048 0.004 -0.004 -2.214 0.001 0.074 -0.003 0.003 2.249 -0.001 -0.000 -0.000 0.000 0.000 0.255 -0.000 -0.001 0.057 0.001 0.001 -2.134 0.000 0.073 -0.001 -0.001 2.731 0.000 0.000 0.050 0.001 0.000 -0.003 -0.001 -0.003 0.847 0.001 -0.002 0.000 0.002 -0.737 -0.000 0.000 2.323 -0.471 -0.000 0.191 -0.000 0.000 0.001 0.002 -0.139 -0.000 0.001 -0.000 -0.001 0.097 -0.000 0.000 -0.471 0.119 -0.000 -0.069 -0.000 0.000 -0.001 -0.267 -0.001 -0.000 -0.051 0.000 0.253 0.001 0.000 0.050 -0.000 -0.000 0.280 0.000 0.000 -0.014 -0.000 -0.000 -0.327 -0.001 -0.001 0.000 0.000 0.382 0.000 0.001 0.191 -0.069 0.000 0.154 0.000 -0.000 -0.051 -0.001 -0.000 -0.268 -0.000 0.050 0.001 0.000 0.255 0.000 -0.000 -0.000 0.000 0.000 0.280 -0.000 0.000 0.016 -0.000 0.000 0.003 -0.000 -0.018 -0.000 -0.000 -0.003 0.000 0.000 -0.014 -0.000 -0.000 0.001 0.000 0.000 0.008 0.000 0.000 0.000 -0.000 -0.021 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000 0.003 0.000 -0.000 0.016 0.000 -0.003 -0.000 -0.000 -0.018 0.000 0.000 0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.87982 E6 (eV) : -20.0383 E8 (eV) : -17.8416 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 393083.10770392796.34423************ -239.82824 -163.56976 161.86483 Hartree403353.33581403119.41430************ -210.74808 -125.82068 109.28189 E(xc) -2991.76036 -2991.80191 -3010.16057 -0.14406 -0.24573 0.17941 Local ************************815158.90580 451.72343 291.05944 -262.23209 n-local 307.42902 303.96364 249.03488 0.25144 0.93577 2.08845 augment 3337.63018 3338.76864 3447.38497 -0.03044 -0.61313 -0.64738 Kinetic 9871.95693 9869.11471 10146.95581 0.35235 -0.83823 -8.64869 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.84618 -39.79013 -26.91912 0.02440 0.01485 -0.00910 ------------------------------------------------------------------------------------- Total -66.16642 -65.44728 1.81629 1.60079 0.92254 1.87731 in kB -34.27798 -33.90543 0.94094 0.82930 0.47793 0.97255 external pressure = -22.41 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 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.291E+00 -.320E+00 0.288E+04 0.280E+00 0.313E+00 -.288E+04 0.776E-02 0.669E-02 -.111E+01 0.201E-03 0.117E-03 0.374E-03 0.990E-02 0.145E-01 0.288E+04 -.183E-01 -.239E-02 -.288E+04 0.129E-01 -.566E-02 -.105E+01 0.209E-03 0.419E-03 0.410E-03 0.630E+00 -.419E+00 0.288E+04 -.612E+00 0.407E+00 -.288E+04 -.131E-01 0.156E-01 -.108E+01 -.121E-03 -.946E-04 0.275E-03 0.823E+00 0.466E+00 0.288E+04 -.825E+00 -.438E+00 -.288E+04 0.207E-02 -.264E-01 -.108E+01 0.873E-05 0.143E-03 0.323E-03 -.611E+00 -.359E+00 0.288E+04 0.581E+00 0.336E+00 -.288E+04 0.282E-01 0.244E-01 -.110E+01 0.276E-03 -.821E-04 0.433E-03 0.188E+00 0.154E+01 0.288E+04 -.182E+00 -.147E+01 -.288E+04 -.406E-02 -.639E-01 -.109E+01 -.781E-04 -.583E-05 0.317E-03 0.666E+00 -.186E+00 0.288E+04 -.606E+00 0.159E+00 -.288E+04 -.557E-01 0.308E-01 -.110E+01 -.168E-03 -.249E-03 0.287E-03 -.735E-01 0.204E+00 0.288E+04 0.479E-01 -.191E+00 -.288E+04 0.235E-01 -.125E-02 -.110E+01 0.370E-03 0.157E-03 0.498E-03 -.251E+00 0.414E+00 0.288E+04 0.273E+00 -.392E+00 -.288E+04 -.172E-01 -.179E-01 -.108E+01 -.235E-03 0.960E-04 0.349E-03 -.618E+00 -.699E+00 0.288E+04 0.606E+00 0.678E+00 -.288E+04 0.103E-01 0.267E-01 -.108E+01 0.676E-04 -.272E-04 0.476E-03 -.562E+00 -.523E-01 0.288E+04 0.562E+00 0.518E-01 -.288E+04 -.239E-02 0.571E-02 -.104E+01 0.158E-04 0.314E-03 0.485E-03 0.300E+00 -.515E+00 0.288E+04 -.290E+00 0.534E+00 -.288E+04 -.564E-02 -.168E-01 -.994E+00 -.148E-03 -.260E-03 0.402E-03 0.128E+00 0.699E+00 0.288E+04 -.964E-01 -.692E+00 -.288E+04 -.261E-01 0.705E-03 -.111E+01 -.330E-03 -.188E-04 0.399E-03 0.433E+00 -.203E+00 0.288E+04 -.408E+00 0.220E+00 -.288E+04 -.206E-01 -.104E-01 -.108E+01 -.282E-03 -.392E-03 0.423E-03 -.260E+00 0.245E+00 0.288E+04 0.249E+00 -.232E+00 -.288E+04 0.120E-01 -.103E-01 -.104E+01 0.380E-04 0.157E-03 0.590E-03 -.396E+00 -.480E+00 0.288E+04 0.363E+00 0.479E+00 -.288E+04 0.363E-01 0.415E-03 -.108E+01 0.173E-03 -.274E-03 0.600E-03 -.145E-01 -.995E+00 0.107E+04 0.279E-01 0.101E+01 -.107E+04 -.130E-01 -.239E-01 -.399E+00 0.135E-03 0.132E-03 0.162E-02 -.195E+01 0.186E-01 0.108E+04 0.196E+01 -.888E-02 -.108E+04 -.142E-01 -.196E-01 -.419E+00 0.284E-03 0.147E-04 0.158E-02 -.188E+01 -.171E+01 0.108E+04 0.185E+01 0.176E+01 -.107E+04 0.166E-01 -.444E-01 -.390E+00 0.230E-03 0.253E-03 0.159E-02 0.272E+01 0.534E+00 0.107E+04 -.269E+01 -.516E+00 -.107E+04 -.419E-01 -.264E-01 -.394E+00 0.260E-03 -.158E-03 0.164E-02 -.233E-01 0.866E+00 0.107E+04 0.151E-01 -.854E+00 -.107E+04 0.752E-02 -.152E-01 -.371E+00 0.731E-04 0.369E-03 0.149E-02 0.229E+01 0.282E+01 0.107E+04 -.227E+01 -.280E+01 -.107E+04 -.222E-01 -.241E-01 -.393E+00 0.219E-03 0.553E-04 0.148E-02 0.737E+00 -.127E+01 0.107E+04 -.734E+00 0.130E+01 -.107E+04 -.420E-02 -.189E-01 -.375E+00 0.343E-03 0.367E-03 0.148E-02 0.396E-01 0.163E+01 0.107E+04 -.351E-02 -.165E+01 -.107E+04 -.377E-01 0.120E-02 -.387E+00 0.415E-03 0.989E-04 0.149E-02 -.223E+01 -.177E+00 0.108E+04 0.217E+01 0.229E+00 -.108E+04 0.478E-01 -.459E-01 -.418E+00 -.292E-03 -.264E-03 0.148E-02 -.313E+00 -.497E+01 0.107E+04 0.313E+00 0.497E+01 -.107E+04 -.150E-01 -.494E-02 -.344E+00 -.165E-03 -.973E-04 0.154E-02 0.162E+01 0.108E+01 0.108E+04 -.163E+01 -.109E+01 -.108E+04 0.113E-01 -.205E-03 -.357E+00 -.254E-03 -.410E-03 0.152E-02 0.224E+01 -.419E+01 0.107E+04 -.222E+01 0.418E+01 -.107E+04 -.786E-02 0.976E-03 -.344E+00 -.198E-03 -.192E-03 0.156E-02 -.221E+01 0.287E+01 0.108E+04 0.221E+01 -.286E+01 -.108E+04 0.237E-02 -.197E-01 -.426E+00 -.232E-03 -.137E-03 0.138E-02 -.515E+00 0.120E+01 0.107E+04 0.510E+00 -.121E+01 -.107E+04 0.351E-02 0.641E-02 -.419E+00 -.307E-03 0.605E-04 0.140E-02 -.516E-01 0.403E+01 0.108E+04 0.397E-02 -.401E+01 -.108E+04 0.440E-01 -.245E-01 -.390E+00 -.403E-03 -.132E-03 0.132E-02 -.122E+00 -.381E+00 0.107E+04 0.138E+00 0.279E+00 -.107E+04 -.146E-01 0.609E-01 -.429E+00 -.109E-03 0.367E-04 0.144E-02 0.125E+02 0.179E+02 -.748E+03 -.125E+02 -.178E+02 0.748E+03 -.442E-01 -.796E-01 0.349E+00 -.243E-03 -.971E-04 0.140E-02 0.177E+02 -.254E+01 -.749E+03 -.176E+02 0.258E+01 0.749E+03 -.132E+00 -.525E-01 0.298E+00 -.961E-04 -.245E-03 0.156E-02 0.808E+01 0.954E+01 -.761E+03 -.812E+01 -.951E+01 0.761E+03 -.979E-02 -.473E-01 0.507E+00 0.363E-03 0.113E-03 0.142E-02 -.451E+00 -.299E+01 -.759E+03 0.434E+00 0.292E+01 0.759E+03 0.651E-03 0.597E-01 0.515E+00 0.295E-03 0.486E-04 0.155E-02 0.445E+01 0.143E+02 -.763E+03 -.442E+01 -.143E+02 0.762E+03 -.223E-01 -.136E-01 0.476E+00 -.255E-03 0.952E-05 0.146E-02 -.517E+01 -.748E+01 -.769E+03 0.514E+01 0.746E+01 0.768E+03 0.306E-01 0.117E-01 0.486E+00 0.235E-03 0.199E-03 0.152E-02 0.288E+01 0.404E+01 -.770E+03 -.290E+01 -.405E+01 0.769E+03 0.167E-01 0.102E-01 0.494E+00 0.264E-03 0.307E-03 0.137E-02 0.714E+01 -.522E+01 -.763E+03 -.710E+01 0.524E+01 0.763E+03 -.343E-01 -.615E-02 0.447E+00 -.176E-03 -.109E-03 0.157E-02 -.166E+02 -.794E+01 -.742E+03 0.165E+02 0.789E+01 0.741E+03 0.525E-01 0.427E-01 0.526E+00 0.131E-03 0.294E-04 0.161E-02 -.752E+01 0.155E+02 -.736E+03 0.756E+01 -.155E+02 0.736E+03 -.575E-02 -.795E-01 0.552E+00 -.310E-03 -.122E-03 0.152E-02 -.712E+00 -.733E+01 -.739E+03 0.553E+00 0.747E+01 0.739E+03 0.144E+00 -.124E+00 0.188E+00 -.329E-03 -.224E-03 0.157E-02 -.127E+02 0.644E+01 -.760E+03 0.126E+02 -.644E+01 0.760E+03 0.226E-01 0.101E-01 0.474E+00 0.190E-03 0.986E-04 0.154E-02 -.671E+01 -.186E+02 -.753E+03 0.669E+01 0.185E+02 0.753E+03 0.334E-01 0.615E-01 0.453E+00 0.161E-03 0.100E-03 0.150E-02 -.361E+01 -.246E+01 -.767E+03 0.356E+01 0.246E+01 0.767E+03 0.501E-01 -.913E-02 0.524E+00 0.243E-03 0.192E-03 0.143E-02 0.479E+01 -.207E+02 -.767E+03 -.476E+01 0.203E+02 0.767E+03 -.270E-01 0.330E+00 0.129E+00 -.221E-03 -.233E-03 0.156E-02 -.383E+01 0.766E+01 -.758E+03 0.387E+01 -.762E+01 0.758E+03 -.379E-01 -.477E-01 0.563E+00 -.253E-03 -.682E-04 0.149E-02 0.265E+02 0.628E+02 -.243E+04 -.262E+02 -.632E+02 0.243E+04 -.352E+00 0.374E+00 0.110E+01 -.279E-03 -.853E-04 0.314E-03 0.349E+02 0.611E+02 -.260E+04 -.349E+02 -.612E+02 0.260E+04 0.195E-02 0.853E-01 0.104E+01 -.149E-04 0.853E-04 0.213E-03 0.776E+02 0.547E+02 -.254E+04 -.780E+02 -.553E+02 0.254E+04 0.290E+00 0.573E+00 0.135E+01 0.542E-04 0.811E-05 0.194E-03 -.335E+01 0.821E+02 -.256E+04 0.335E+01 -.821E+02 0.256E+04 -.967E-02 -.175E-01 0.776E+00 -.267E-03 -.573E-04 0.340E-03 0.322E+02 -.789E+02 -.242E+04 -.319E+02 0.793E+02 0.242E+04 -.371E+00 -.535E+00 0.188E+01 -.216E-03 -.255E-03 0.277E-03 0.186E+02 -.261E+02 -.260E+04 -.188E+02 0.264E+02 0.260E+04 0.139E+00 -.309E+00 0.101E+01 -.263E-03 -.189E-03 0.328E-03 0.543E+02 -.186E+02 -.258E+04 -.549E+02 0.187E+02 0.258E+04 0.582E+00 -.711E-01 0.136E+01 0.496E-04 -.645E-04 0.251E-03 0.860E+01 0.618E+01 -.263E+04 -.864E+01 -.614E+01 0.263E+04 0.379E-01 -.169E-01 0.989E+00 -.780E-05 0.186E-04 0.269E-03 0.719E+01 0.112E+02 -.263E+04 -.718E+01 -.112E+02 0.263E+04 -.446E-02 0.319E-01 0.990E+00 0.324E-03 0.268E-03 0.240E-03 -.204E+02 0.131E+02 -.261E+04 0.203E+02 -.131E+02 0.261E+04 0.596E-01 0.271E-01 0.101E+01 0.253E-03 0.139E-03 0.302E-03 -.383E+02 0.245E+02 -.261E+04 0.383E+02 -.245E+02 0.261E+04 -.206E-01 -.336E-02 0.945E+00 -.410E-04 0.121E-03 0.409E-03 -.883E+02 0.233E+02 -.249E+04 0.883E+02 -.235E+02 0.249E+04 0.927E-01 0.181E+00 0.299E+00 -.250E-04 -.365E-05 0.441E-03 -.195E+02 -.392E+02 -.262E+04 0.195E+02 0.391E+02 0.262E+04 0.217E-01 0.492E-01 0.992E+00 0.300E-03 0.181E-03 0.280E-03 -.420E+02 -.865E+02 -.246E+04 0.425E+02 0.862E+02 0.247E+04 -.453E+00 0.221E+00 -.178E+00 -.790E-04 -.131E-03 0.428E-03 -.805E+01 -.667E+02 -.259E+04 0.823E+01 0.669E+02 0.259E+04 -.188E+00 -.227E+00 0.926E+00 -.232E-04 -.841E-04 0.389E-03 -.535E+02 -.351E+02 -.259E+04 0.535E+02 0.351E+02 0.259E+04 -.214E-01 -.197E-02 0.993E+00 0.257E-03 0.683E-04 0.325E-03 -.118E+02 0.296E+02 -.219E+03 0.107E+02 -.303E+02 0.207E+03 0.932E+00 0.361E+00 0.928E+01 -.104E-04 0.758E-05 -.634E-04 -.158E+02 -.174E+02 -.242E+03 0.159E+02 0.176E+02 0.239E+03 0.700E-01 0.384E+00 0.460E+01 -.491E-05 -.136E-04 -.546E-04 -.942E+00 0.267E+02 -.310E+03 0.311E+01 -.299E+02 0.311E+03 -.320E+01 0.382E+01 -.150E+01 -.422E-05 -.408E-05 -.876E-04 -.212E+02 -.892E+02 -.341E+03 0.250E+02 0.967E+02 0.345E+03 -.385E+01 -.690E+01 -.297E+01 -.773E-05 -.381E-04 -.992E-04 -.153E+03 -.274E+03 -.176E+04 0.170E+03 0.309E+03 0.177E+04 -.169E+02 -.350E+02 -.141E+02 -.233E-04 -.126E-03 -.436E-03 0.181E+03 -.603E+02 -.188E+04 -.220E+03 0.474E+02 0.187E+04 0.398E+02 0.124E+02 0.105E+02 0.279E-04 -.872E-04 -.578E-03 -.202E+03 0.218E+03 -.178E+04 0.228E+03 -.238E+03 0.181E+04 -.269E+02 0.209E+02 -.279E+02 -.703E-04 0.847E-04 -.449E-03 0.255E+03 0.136E+03 -.175E+04 -.298E+03 -.150E+03 0.173E+04 0.423E+02 0.128E+02 0.110E+02 0.396E-04 -.724E-07 -.486E-03 -.556E+02 0.325E+02 -.191E+04 0.524E+02 -.318E+02 0.193E+04 0.528E+01 -.108E+01 -.178E+02 -.876E-05 -.210E-04 -.429E-03 ----------------------------------------------------------------------------------------------- -.373E+02 -.790E+01 0.299E+02 0.142E-12 -.213E-13 0.227E-12 0.373E+02 0.790E+01 -.300E+02 -.450E-04 -.183E-03 0.571E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95811 6.34486 0.06250 -0.002491 -0.000707 -0.069973 9.57259 8.74599 0.06245 0.004773 0.006959 -0.070300 8.18730 6.34508 0.06500 0.004483 0.004090 -0.035669 6.80123 8.74619 0.06493 -0.000258 0.002312 -0.034814 12.34322 3.94409 0.06245 -0.001943 0.001424 -0.067817 10.95840 1.54521 0.06173 0.001680 0.008842 -0.069236 9.57361 3.94428 0.06273 0.004220 0.003605 -0.060931 2.64253 1.54436 0.06131 -0.001764 0.011895 -0.090462 15.11574 8.74614 0.06485 0.004996 0.003723 -0.029974 13.72907 6.34498 0.06438 -0.001963 0.006144 -0.051298 12.34348 8.74537 0.06429 -0.003083 0.005596 -0.052770 5.41508 6.34523 0.06330 0.003993 0.001564 -0.044909 8.18720 1.54434 0.06261 0.005041 0.007748 -0.062792 6.80144 3.94421 0.06522 0.003987 0.005885 -0.028992 5.41443 1.54398 0.06456 0.000430 0.003239 -0.049328 4.02826 3.94370 0.06448 0.003014 -0.000785 -0.048690 12.34392 7.14472 2.35172 0.000481 -0.007662 -0.017870 10.95807 4.74339 2.35167 -0.003759 -0.009799 -0.016758 9.57166 7.14676 2.35073 -0.011250 -0.000229 -0.009907 13.73316 4.74496 2.35178 -0.006709 -0.008423 -0.045902 10.95764 9.54455 2.35274 -0.000599 -0.002693 -0.004969 4.03110 2.34449 2.35278 -0.001705 -0.009190 -0.023082 8.18730 9.54492 2.34923 -0.000804 0.006340 -0.039606 12.34498 2.34309 2.34980 -0.001003 -0.015466 -0.021683 8.18208 4.74589 2.35621 -0.009906 0.006023 0.014934 6.79729 7.14085 2.35825 -0.015318 -0.005626 0.039365 5.41406 4.74540 2.35873 0.000737 -0.004636 0.002058 15.11807 7.14116 2.35658 0.012462 -0.002128 0.015461 9.57149 2.34411 2.35223 0.000435 -0.007406 -0.020362 13.72875 9.54348 2.35175 -0.001751 -0.011376 -0.012941 6.79815 2.34449 2.35340 -0.004154 -0.005316 -0.005029 16.50181 9.53984 2.35510 0.001325 -0.041035 0.023914 5.41795 3.13915 4.61214 0.006711 -0.017783 0.023135 4.02923 5.53763 4.61002 -0.030641 -0.012469 0.025014 2.64112 3.13780 4.59723 -0.044391 -0.017307 0.011779 12.34035 5.53267 4.59658 -0.016848 -0.003880 0.041621 6.80212 0.73888 4.60085 0.008741 0.006788 0.065508 10.95489 7.93516 4.60089 0.000197 -0.008871 0.057472 4.02578 0.73716 4.59899 -0.002185 -0.000984 0.056973 13.72719 7.93980 4.60033 0.002918 0.010482 0.069595 9.56984 5.53276 4.60200 0.000224 -0.010078 0.079052 8.18596 3.14162 4.60500 0.032855 -0.007234 0.063176 6.79375 5.54060 4.62457 -0.015572 0.012055 0.116440 10.95488 3.13555 4.60412 -0.020414 0.014207 0.097230 8.18457 7.93835 4.60064 0.011338 -0.001317 0.083688 1.25208 0.73726 4.59740 -0.003040 -0.007612 0.051525 5.41421 7.92414 4.62501 0.002676 -0.058317 0.202023 9.57251 0.74046 4.59650 0.004370 -0.011087 0.067069 6.81221 3.91022 6.91472 -0.025355 -0.039928 -0.072855 5.41092 1.51924 6.89990 0.017057 0.019105 0.013357 4.01187 3.90475 6.88696 -0.026507 -0.085961 -0.138530 8.18355 1.52544 6.90965 -0.012478 0.003486 -0.009924 5.39820 6.32271 6.94245 -0.042723 -0.143589 -0.007983 15.10181 8.74626 6.89345 0.004883 0.000119 0.018859 13.70036 6.33370 6.88381 -0.030124 -0.012526 -0.062550 12.33513 8.73125 6.90108 0.000638 0.018236 -0.008512 2.63814 1.52396 6.89931 0.003704 0.003760 0.007936 12.33552 3.92484 6.90044 -0.015449 -0.001328 0.016639 10.95648 1.52808 6.90442 -0.022255 0.014058 -0.003417 9.57250 3.92257 6.92885 0.017489 0.039966 -0.066809 9.56936 8.72715 6.90149 -0.008609 0.001425 -0.016338 8.20307 6.33105 6.90824 -0.043311 -0.112441 0.237895 6.80790 8.73947 6.90029 -0.011094 -0.010223 0.016186 10.95413 6.32729 6.90432 -0.012780 -0.011783 -0.008216 8.79150 3.24864 9.26986 -0.115732 -0.345801 -3.140202 8.33889 5.58886 9.02390 0.205796 0.602723 1.521362 5.68811 5.13470 9.43285 -1.021004 0.563599 -0.339700 5.46337 6.67405 9.45017 -0.090357 0.615874 0.314175 8.38486 5.70618 10.12026 -0.226794 -0.049514 -2.069095 5.00728 5.88956 9.10489 1.088340 -0.510585 0.141556 8.90316 3.26127 10.20035 -0.938965 0.659307 3.081775 6.45849 4.16885 10.23644 -0.686968 -0.681183 -0.733149 7.79447 4.38914 10.78789 2.072062 -0.376305 1.186573 ----------------------------------------------------------------------------------- total drift: 0.000225 -0.000359 0.000386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3176338716 eV energy without entropy= -455.3176082016 energy(sigma->0) = -455.31762531 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.215 7.203 7.793 2 0.376 0.215 7.202 7.793 3 0.375 0.215 7.203 7.792 4 0.375 0.215 7.203 7.793 5 0.375 0.214 7.204 7.794 6 0.375 0.214 7.205 7.795 7 0.375 0.214 7.205 7.794 8 0.375 0.215 7.204 7.793 9 0.375 0.215 7.202 7.792 10 0.375 0.215 7.203 7.793 11 0.376 0.215 7.202 7.793 12 0.376 0.214 7.203 7.793 13 0.375 0.214 7.203 7.793 14 0.375 0.214 7.203 7.792 15 0.376 0.215 7.202 7.793 16 0.375 0.215 7.203 7.793 17 0.366 0.275 7.197 7.839 18 0.366 0.275 7.196 7.837 19 0.366 0.274 7.198 7.839 20 0.366 0.275 7.201 7.841 21 0.366 0.275 7.197 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.366 0.275 7.197 7.837 25 0.365 0.273 7.201 7.840 26 0.366 0.274 7.197 7.837 27 0.366 0.274 7.198 7.838 28 0.366 0.275 7.198 7.838 29 0.366 0.275 7.195 7.836 30 0.366 0.275 7.197 7.839 31 0.366 0.275 7.198 7.838 32 0.365 0.273 7.201 7.840 33 0.365 0.274 7.198 7.837 34 0.366 0.274 7.200 7.840 35 0.366 0.274 7.198 7.839 36 0.366 0.275 7.198 7.838 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.366 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.366 0.272 7.200 7.838 42 0.365 0.273 7.199 7.837 43 0.366 0.273 7.197 7.837 44 0.366 0.273 7.200 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.273 7.198 7.838 47 0.367 0.275 7.191 7.833 48 0.366 0.274 7.199 7.838 49 0.372 0.213 7.217 7.803 50 0.376 0.215 7.202 7.793 51 0.373 0.211 7.217 7.801 52 0.377 0.217 7.202 7.796 53 0.358 0.241 7.166 7.765 54 0.375 0.214 7.209 7.797 55 0.374 0.212 7.212 7.797 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.203 7.793 59 0.376 0.215 7.202 7.793 60 0.378 0.219 7.209 7.805 61 0.376 0.216 7.200 7.793 62 0.381 0.223 7.212 7.816 63 0.375 0.213 7.208 7.796 64 0.376 0.216 7.201 7.793 65 1.224 0.737 0.395 2.356 66 1.015 0.521 0.249 1.786 67 1.077 0.731 0.310 2.118 68 1.186 0.645 0.360 2.192 69 0.152 0.627 0.000 0.780 70 0.149 0.634 0.000 0.783 71 0.151 0.633 0.000 0.785 72 0.152 0.634 0.000 0.786 73 0.518 0.677 0.100 1.295 -------------------------------------------------- tot 29.33 21.51 462.27 513.12 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): 5964.168 User time (sec): 4804.421 System time (sec): 1159.747 Elapsed time (sec): 5970.338 Maximum memory used (kb): 219412. Average memory used (kb): N/A Minor page faults: 175991 Major page faults: 0 Voluntary context switches: 2927