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 2024.09.20 01:37:29 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 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 3 2.77 1 2.77 23 2.80 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 4 2.77 7 2.77 2 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 12 2.77 8 2.77 2 2.77 3 2.77 6 2.77 23 2.79 32 2.80 26 2.81 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 20 2.80 24 2.80 18 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 2.80 32 2.82 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 2.80 29 2.80 25 2.81 8 0.158 0.161 0.001- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.80 9 0.908 0.911 0.002- 4 2.77 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 15 2.77 11 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 14 2.77 5 2.77 12 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.742 0.744 0.081- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 25 2.77 20 2.78 44 2.78 19 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.745 0.081- 38 2.76 23 2.77 45 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.78 41 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.77 35 2.77 34 2.77 27 2.77 28 2.77 17 2.77 22 2.77 18 2.78 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 38 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 33 2.77 39 2.77 21 2.77 23 2.77 20 2.77 27 2.77 24 2.77 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.77 19 2.77 24 2.77 21 2.77 46 2.77 22 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 23 2.77 29 2.77 46 2.77 18 2.77 22 2.77 20 2.78 32 2.78 44 2.78 6 2.79 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 32 2.76 28 2.76 27 2.76 25 2.77 19 2.77 43 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.81 27 0.242 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.80 28 0.992 0.744 0.081- 40 2.76 26 2.76 32 2.76 34 2.76 27 2.77 20 2.77 30 2.78 17 2.78 47 2.79 12 2.80 9 2.80 10 2.81 29 0.742 0.244 0.081- 42 2.77 48 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 30 2.77 29 2.77 25 2.77 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.81 6 2.82 33 0.326 0.327 0.159- 31 2.76 37 2.77 27 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77 34 2.78 35 2.79 49 2.79 50 2.81 34 0.075 0.576 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.78 33 2.78 40 2.78 55 2.79 51 2.79 53 2.81 35 0.074 0.327 0.158- 24 2.75 22 2.76 51 2.76 44 2.77 20 2.77 36 2.77 46 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.825 0.576 0.158- 18 2.75 20 2.77 44 2.77 35 2.77 17 2.77 41 2.77 55 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.159- 30 2.76 33 2.77 31 2.77 21 2.77 40 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 33 2.77 46 2.77 38 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.825 0.827 0.159- 28 2.76 30 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 36 2.77 18 2.77 38 2.77 45 2.77 43 2.77 19 2.78 64 2.79 62 2.80 60 2.83 42 0.576 0.327 0.159- 41 2.76 44 2.76 25 2.77 29 2.77 31 2.77 37 2.77 48 2.77 33 2.77 43 2.78 49 2.79 52 2.81 60 2.82 43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.77 42 2.78 26 2.78 27 2.78 25 2.78 62 2.79 53 2.80 49 2.80 44 0.825 0.327 0.159- 42 2.76 35 2.77 48 2.77 36 2.77 41 2.77 29 2.77 46 2.77 18 2.78 24 2.78 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 46 2.77 47 2.77 41 2.77 43 2.77 23 2.78 61 2.79 63 2.80 62 2.81 46 0.075 0.077 0.158- 32 2.75 48 2.76 35 2.77 23 2.77 24 2.77 45 2.77 44 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.81 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.77 26 2.78 46 2.79 28 2.79 48 2.79 53 2.80 32 2.81 48 0.825 0.077 0.158- 32 2.76 46 2.76 30 2.76 44 2.77 29 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.406 0.238- 52 2.74 60 2.76 50 2.76 53 2.78 42 2.79 62 2.79 33 2.79 43 2.80 51 2.81 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.73 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.81 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 56 2.77 60 2.77 59 2.77 50 2.77 37 2.80 48 2.81 42 2.81 53 0.159 0.656 0.239- 68 2.61 67 2.77 51 2.78 49 2.78 55 2.79 43 2.80 47 2.80 62 2.80 54 2.81 34 2.81 63 2.82 54 0.907 0.911 0.238- 52 2.75 59 2.76 56 2.77 47 2.77 63 2.79 40 2.79 55 2.79 48 2.80 53 2.81 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 34 2.79 53 2.79 54 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.159 0.159 0.238- 51 2.73 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 39 2.80 46 2.80 35 2.82 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.24 64 2.75 61 2.76 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80 53 2.80 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.80 46 2.81 53 2.82 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.625 0.335 0.318- 71 0.98 60 2.54 66 0.459 0.586 0.311- 69 1.05 62 2.24 67 0.239 0.534 0.325- 70 1.03 68 1.61 53 2.77 68 0.138 0.699 0.328- 70 0.98 67 1.61 53 2.61 69 0.455 0.597 0.347- 66 1.05 70 0.149 0.616 0.312- 68 0.98 67 1.03 71 0.624 0.340 0.352- 65 0.98 72 0.372 0.426 0.355- 73 0.479 0.459 0.373- 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) 0.658127590 0.660975960 0.001681170 0.408146690 0.911203640 0.001645600 0.408249670 0.661085190 0.002010190 0.158163190 0.911093330 0.002026540 0.908055870 0.410961280 0.001652000 0.908102370 0.161213500 0.001671770 0.658309650 0.411041280 0.001764160 0.158041000 0.161160150 0.001489790 0.908212860 0.911130840 0.002052830 0.908003980 0.661142440 0.001845870 0.658019630 0.911103320 0.001845890 0.158246240 0.661064990 0.001931630 0.658227210 0.161124500 0.001741320 0.408295900 0.411074260 0.002043360 0.408169630 0.161001980 0.001858070 0.158236290 0.410909820 0.001849450 0.741561160 0.744127230 0.080757310 0.741495690 0.493982740 0.080815600 0.491206570 0.744505860 0.080776840 0.991688710 0.494187700 0.080576840 0.491547490 0.994058320 0.080878830 0.241730150 0.244101650 0.080726390 0.241685580 0.994148590 0.080626410 0.991683720 0.243777960 0.080631720 0.490911380 0.494571400 0.081148010 0.241288500 0.743780990 0.081444670 0.241505390 0.494315330 0.081125410 0.992107840 0.743867640 0.081199220 0.741666210 0.244013470 0.080800480 0.741564290 0.993915530 0.080842200 0.491428980 0.244131240 0.080883600 0.992236400 0.992949920 0.081201690 0.325737040 0.326581300 0.158573720 0.074942390 0.576497140 0.158601840 0.074340890 0.326503920 0.158013330 0.824861990 0.576224640 0.158192430 0.575396400 0.077176100 0.158541290 0.575188060 0.826439370 0.158482710 0.324885820 0.076871940 0.158420120 0.824786550 0.827264500 0.158526350 0.575086740 0.576350040 0.158692300 0.575539350 0.327160680 0.158616480 0.324471150 0.577033910 0.159583260 0.824762040 0.326717930 0.158755390 0.325213460 0.826851620 0.158676610 0.074782080 0.076573820 0.158384470 0.076288190 0.824556190 0.160158170 0.825400130 0.076901560 0.158419130 0.411324130 0.406344170 0.237712320 0.409349270 0.158290390 0.237611650 0.158850390 0.405234660 0.236272340 0.658821730 0.159122500 0.238001200 0.158888890 0.656246990 0.238817220 0.906966320 0.910903120 0.237551040 0.905754960 0.659499140 0.236614640 0.657964630 0.909757360 0.237539410 0.158768810 0.158610450 0.237540040 0.908163870 0.408845510 0.237655630 0.908543920 0.159421930 0.237720630 0.658982630 0.408845960 0.238759570 0.408747700 0.908905140 0.237545680 0.410059500 0.658864000 0.238019750 0.159169510 0.910011980 0.237763200 0.658352880 0.658996080 0.237680680 0.625178760 0.334853320 0.318231400 0.458844410 0.585914940 0.311038960 0.239351120 0.533844670 0.324796620 0.137862350 0.699492210 0.327601350 0.454866950 0.597047420 0.346876240 0.148550250 0.615764680 0.312314370 0.624488720 0.339749290 0.351968310 0.372139930 0.425512690 0.354796950 0.478574420 0.458814090 0.373169720 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) 0.65812759 0.66097596 0.00168117 0.40814669 0.91120364 0.00164560 0.40824967 0.66108519 0.00201019 0.15816319 0.91109333 0.00202654 0.90805587 0.41096128 0.00165200 0.90810237 0.16121350 0.00167177 0.65830965 0.41104128 0.00176416 0.15804100 0.16116015 0.00148979 0.90821286 0.91113084 0.00205283 0.90800398 0.66114244 0.00184587 0.65801963 0.91110332 0.00184589 0.15824624 0.66106499 0.00193163 0.65822721 0.16112450 0.00174132 0.40829590 0.41107426 0.00204336 0.40816963 0.16100198 0.00185807 0.15823629 0.41090982 0.00184945 0.74156116 0.74412723 0.08075731 0.74149569 0.49398274 0.08081560 0.49120657 0.74450586 0.08077684 0.99168871 0.49418770 0.08057684 0.49154749 0.99405832 0.08087883 0.24173015 0.24410165 0.08072639 0.24168558 0.99414859 0.08062641 0.99168372 0.24377796 0.08063172 0.49091138 0.49457140 0.08114801 0.24128850 0.74378099 0.08144467 0.24150539 0.49431533 0.08112541 0.99210784 0.74386764 0.08119922 0.74166621 0.24401347 0.08080048 0.74156429 0.99391553 0.08084220 0.49142898 0.24413124 0.08088360 0.99223640 0.99294992 0.08120169 0.32573704 0.32658130 0.15857372 0.07494239 0.57649714 0.15860184 0.07434089 0.32650392 0.15801333 0.82486199 0.57622464 0.15819243 0.57539640 0.07717610 0.15854129 0.57518806 0.82643937 0.15848271 0.32488582 0.07687194 0.15842012 0.82478655 0.82726450 0.15852635 0.57508674 0.57635004 0.15869230 0.57553935 0.32716068 0.15861648 0.32447115 0.57703391 0.15958326 0.82476204 0.32671793 0.15875539 0.32521346 0.82685162 0.15867661 0.07478208 0.07657382 0.15838447 0.07628819 0.82455619 0.16015817 0.82540013 0.07690156 0.15841913 0.41132413 0.40634417 0.23771232 0.40934927 0.15829039 0.23761165 0.15885039 0.40523466 0.23627234 0.65882173 0.15912250 0.23800120 0.15888889 0.65624699 0.23881722 0.90696632 0.91090312 0.23755104 0.90575496 0.65949914 0.23661464 0.65796463 0.90975736 0.23753941 0.15876881 0.15861045 0.23754004 0.90816387 0.40884551 0.23765563 0.90854392 0.15942193 0.23772063 0.65898263 0.40884596 0.23875957 0.40874770 0.90890514 0.23754568 0.41005950 0.65886400 0.23801975 0.15916951 0.91001198 0.23776320 0.65835288 0.65899608 0.23768068 0.62517876 0.33485332 0.31823140 0.45884441 0.58591494 0.31103896 0.23935112 0.53384467 0.32479662 0.13786235 0.69949221 0.32760135 0.45486695 0.59704742 0.34687624 0.14855025 0.61576468 0.31231437 0.62448872 0.33974929 0.35196831 0.37213993 0.42551269 0.35479695 0.47857442 0.45881409 0.37316972 position of ions in cartesian coordinates (Angst): 10.96067998 6.34638444 0.04884205 9.57629144 8.74895451 0.04780865 8.19091439 6.34743322 0.05840087 6.80413828 8.74789536 0.05887588 12.34566588 3.94585950 0.04799459 10.96171743 1.54789722 0.04856895 9.57719840 3.94662763 0.05125311 2.64556752 1.54738497 0.04328199 15.12007067 8.74825552 0.05963967 13.73195699 6.34798291 0.05362698 12.34605121 8.74799128 0.05362756 5.41903979 6.34723927 0.05611851 8.19088356 1.54704268 0.05058955 6.80550419 3.94694429 0.05936454 5.41784141 1.54586630 0.05398142 4.03220714 3.94536541 0.05373099 12.34664428 7.14476435 2.34619474 10.95925529 4.74299304 2.34788821 9.57308730 7.14839978 2.34676214 13.73425606 4.74496097 2.34095166 10.96024829 9.54448670 2.34972519 4.03320256 2.34375077 2.34529644 8.19055510 9.54535343 2.34239178 12.34606721 2.34064285 2.34254605 8.18431572 4.74864508 2.35754552 6.79825278 7.14143991 2.36616421 5.41775735 4.74618641 2.35688894 15.12299083 7.14227189 2.35903330 9.57545402 2.34290410 2.34744894 13.73136759 9.54311569 2.34866100 6.80175214 2.34403488 2.34986377 16.50519099 9.53384435 2.35910506 5.42180011 3.13568209 4.60694925 4.02666094 5.53525801 4.60776620 2.63416760 3.13493913 4.59066857 12.33943274 5.53264160 4.59587185 6.80718315 0.74100910 4.60600708 10.95837575 7.93508732 4.60430519 4.02811172 0.73808870 4.60248680 13.73022291 7.94300984 4.60557303 9.57089507 5.53384563 4.61039428 8.19454470 3.14124503 4.60819153 6.79613650 5.54041183 4.63627882 10.95519697 3.13699395 4.61222720 8.18921806 7.93904555 4.60993845 1.25358436 0.73522629 4.60145108 5.41668429 7.91700590 4.65298134 9.57742720 0.73837309 4.60245803 6.81285685 3.90152816 6.90611656 5.41588840 1.51983087 6.90319185 4.00755565 3.89087516 6.86428167 8.18637696 1.52782040 6.91450922 5.39945645 6.30097907 6.93821657 15.10498806 8.74606905 6.90143099 13.69791278 6.33220470 6.87422631 12.33798017 8.73506800 6.90109311 2.63950254 1.52290394 6.90111141 12.33513460 3.92554486 6.90446958 10.95668138 1.53069539 6.90635799 9.57249002 3.92554918 6.93654170 9.57021316 8.72688538 6.90127527 8.19866674 6.32610638 6.91504814 6.80930084 8.73751274 6.90759475 10.95220238 6.32737455 6.90519734 8.78753555 3.21510619 9.24539015 8.33515071 5.62568336 9.03643241 5.61300204 5.12572879 9.43612563 5.40606500 6.71619960 9.51760981 8.35276534 5.73257227 10.07759188 5.06042139 5.91228671 9.07348615 8.80702570 3.26211502 10.22552880 6.48468532 4.08557539 10.30770762 7.84931829 4.40531998 10.84148093 -------------------------------------------------------------------------------------------------------- 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 4539 (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) : 0.4232582E+04 (-0.2539356E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.155122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750298 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407303.51038302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36686182 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00250426 eigenvalues EBANDS = 2477.77885153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.58238715 eV energy without entropy = 4232.58489141 energy(sigma->0) = 4232.58322190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4336550E+04 (-0.3934457E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.155122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750298 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407303.51038302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36686182 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00340120 eigenvalues EBANDS = -1858.77041025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.96777157 eV energy without entropy = -103.96437037 energy(sigma->0) = -103.96663783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3227812E+03 (-0.3021720E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.155122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750298 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407303.51038302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36686182 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00993251 eigenvalues EBANDS = -2181.56492060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.74894821 eV energy without entropy = -426.75888072 energy(sigma->0) = -426.75225905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8538799E+01 (-0.8432266E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.155122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750298 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407303.51038302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36686182 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01349735 eigenvalues EBANDS = -2190.10728481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.28774759 eV energy without entropy = -435.30124493 energy(sigma->0) = -435.29224670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.3010727E+00 (-0.2999923E+00) number of electron 674.0000010 magnetization 69.7881156 augmentation part 188.6801712 magnetization 54.5910407 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.155122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99291E+01 rms(broyden)= 0.99287E+01 rms(prec ) = 0.99958E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750298 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407303.51038302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36686182 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01375892 eigenvalues EBANDS = -2190.40861906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.58882026 eV energy without entropy = -435.60257918 energy(sigma->0) = -435.59340656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.5653379E+02 (-0.1140785E+02) number of electron 674.0000010 magnetization 66.3967430 augmentation part 198.5166912 magnetization 48.1405133 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.011890 electrons x Angstroem Tr[quadrupol] -14241.178663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.094178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67302E+01 rms(broyden)= 0.67300E+01 rms(prec ) = 0.69090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 1.0671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74655672 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406576.84563546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.58678352 PAW double counting = 52069.95285141 -50361.22796664 entropy T*S EENTRO = 0.00206998 eigenvalues EBANDS = -2777.70982783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.05503389 eV energy without entropy = -379.05710387 energy(sigma->0) = -379.05572389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9840 total energy-change (2. order) :-0.1121972E+03 (-0.1530219E+02) number of electron 674.0000010 magnetization 63.2519243 augmentation part 194.6329040 magnetization 52.6814610 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.046167 electrons x Angstroem Tr[quadrupol] -14266.396909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 1.054407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88569E+01 rms(broyden)= 0.88567E+01 rms(prec ) = 0.98313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 1.4245 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70672823 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407407.65411070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04998578 PAW double counting = 57279.15633030 -55617.02395466 entropy T*S EENTRO = -0.00707372 eigenvalues EBANDS = -1999.92030573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.25226610 eV energy without entropy = -491.24519238 energy(sigma->0) = -491.24990820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.1133937E+03 (-0.5599789E+01) number of electron 674.0000010 magnetization 60.5555995 augmentation part 201.6376238 magnetization 45.0788655 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.365945 electrons x Angstroem Tr[quadrupol] -14251.233529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003918 eV added-field ion interaction -5.082319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22671E+01 rms(broyden)= 0.22668E+01 rms(prec ) = 0.23949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 1.9891 0.6442 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56614659 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406780.52570142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.41514622 PAW double counting = 60475.72371772 -58848.44552417 entropy T*S EENTRO = -0.00553980 eigenvalues EBANDS = -2478.02692514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.85854562 eV energy without entropy = -377.85300581 energy(sigma->0) = -377.85669902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10099 total energy-change (2. order) :-0.3356156E+02 (-0.1814067E+01) number of electron 674.0000010 magnetization 59.7702331 augmentation part 200.5346106 magnetization 46.9389576 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 1.184609 electrons x Angstroem Tr[quadrupol] -14254.928315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041054 eV added-field ion interaction 19.986521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53391E+01 rms(broyden)= 0.53390E+01 rms(prec ) = 0.72079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 2.0708 0.7194 0.3185 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.59785069 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406859.31916754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.92271627 PAW double counting = 61515.01862788 -59891.28092946 entropy T*S EENTRO = -0.00607112 eigenvalues EBANDS = -2453.79326337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42010224 eV energy without entropy = -411.41403112 energy(sigma->0) = -411.41807853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.2325529E+02 (-0.9932031E+00) number of electron 674.0000010 magnetization 57.9410528 augmentation part 200.9493300 magnetization 41.8728508 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -1.056205 electrons x Angstroem Tr[quadrupol] -14253.268963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032636 eV added-field ion interaction 1.087803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35912E+01 rms(broyden)= 0.35909E+01 rms(prec ) = 0.47922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7922 2.1787 0.9328 0.4320 0.3351 0.0827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70754959 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406852.57948802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.46361364 PAW double counting = 61724.62523114 -60102.17783430 entropy T*S EENTRO = -0.00794154 eigenvalues EBANDS = -2417.63607959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.16481468 eV energy without entropy = -388.15687314 energy(sigma->0) = -388.16216750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9928 total energy-change (2. order) : 0.1091502E+02 (-0.3641484E+00) number of electron 674.0000010 magnetization 56.1871419 augmentation part 200.8031612 magnetization 39.7552858 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.158375 electrons x Angstroem Tr[quadrupol] -14255.005495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000734 eV added-field ion interaction -0.781952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14391E+01 rms(broyden)= 0.14389E+01 rms(prec ) = 0.15603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7628 2.1182 1.0928 0.6860 0.2991 0.2991 0.0815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86969728 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406915.04344751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.83026671 PAW double counting = 62060.06795117 -60439.64279473 entropy T*S EENTRO = 0.00104893 eigenvalues EBANDS = -2339.77265055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.24979430 eV energy without entropy = -377.25084323 energy(sigma->0) = -377.25014394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10088 total energy-change (2. order) :-0.2250937E+01 (-0.1721738E+00) number of electron 674.0000010 magnetization 54.7319617 augmentation part 200.7319970 magnetization 38.5728655 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.042740 electrons x Angstroem Tr[quadrupol] -14254.569933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -0.593588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12678E+01 rms(broyden)= 0.12677E+01 rms(prec ) = 0.14026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 2.0916 1.0930 0.8259 0.3493 0.2862 0.2862 0.0821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05874154 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406914.31535890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.15891376 PAW double counting = 62028.51377032 -60407.10854714 entropy T*S EENTRO = -0.00084624 eigenvalues EBANDS = -2342.24753885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50073111 eV energy without entropy = -379.49988487 energy(sigma->0) = -379.50044903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) :-0.2118472E+01 (-0.7815556E-01) number of electron 674.0000010 magnetization 52.9053099 augmentation part 200.6447606 magnetization 36.9071703 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.132662 electrons x Angstroem Tr[quadrupol] -14254.528530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction -1.050810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10435E+01 rms(broyden)= 0.10435E+01 rms(prec ) = 0.11104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 2.1277 0.9908 0.9908 0.5907 0.3415 0.3415 0.2434 0.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60105811 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406917.12126768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.78318780 PAW double counting = 61994.89080750 -60373.04017266 entropy T*S EENTRO = -0.00517956 eigenvalues EBANDS = -2340.16777152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.61920360 eV energy without entropy = -381.61402404 energy(sigma->0) = -381.61747708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3047217E+01 (-0.5623741E-01) number of electron 674.0000010 magnetization 49.1900281 augmentation part 200.6015015 magnetization 33.8598316 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.182169 electrons x Angstroem Tr[quadrupol] -14254.718347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000971 eV added-field ion interaction -8.508759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96787E+00 rms(broyden)= 0.96785E+00 rms(prec ) = 0.10209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7270 2.1565 1.1576 1.1576 0.7765 0.0819 0.3526 0.3526 0.2876 0.2202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.14265347 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406935.48761815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60126227 PAW double counting = 62027.80483263 -60406.48481889 entropy T*S EENTRO = -0.00810183 eigenvalues EBANDS = -2314.67476462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.66642072 eV energy without entropy = -384.65831889 energy(sigma->0) = -384.66372011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10981 total energy-change (2. order) :-0.4074705E+01 (-0.8888682E-01) number of electron 674.0000010 magnetization 45.0269351 augmentation part 200.4549859 magnetization 29.8298116 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.228724 electrons x Angstroem Tr[quadrupol] -14255.835669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction -14.777795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68964E+00 rms(broyden)= 0.68962E+00 rms(prec ) = 0.70696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7585 2.0359 1.6515 1.0043 1.0043 0.6483 0.0819 0.3228 0.3228 0.3003 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.87305767 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406980.43532124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.80753720 PAW double counting = 62048.00139140 -60427.34178510 entropy T*S EENTRO = -0.01206876 eigenvalues EBANDS = -2264.07407112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.74112555 eV energy without entropy = -388.72905679 energy(sigma->0) = -388.73710263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11745 total energy-change (2. order) :-0.5367796E+01 (-0.1486572E+00) number of electron 674.0000010 magnetization 39.7077983 augmentation part 200.2684857 magnetization 25.6700718 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.233335 electrons x Angstroem Tr[quadrupol] -14256.942209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001593 eV added-field ion interaction -16.468088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65289E+00 rms(broyden)= 0.65287E+00 rms(prec ) = 0.69198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 2.4565 2.4565 0.9003 0.9003 0.9048 0.5146 0.0819 0.3260 0.3260 0.2721 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.18270254 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407018.14743973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.46645992 PAW double counting = 61919.63837734 -60298.38882394 entropy T*S EENTRO = -0.01081932 eigenvalues EBANDS = -2227.28951245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.10892125 eV energy without entropy = -394.09810192 energy(sigma->0) = -394.10531480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12473 total energy-change (2. order) :-0.5780561E+01 (-0.2599230E+00) number of electron 674.0000010 magnetization 34.6095774 augmentation part 200.1239754 magnetization 22.3576763 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.212018 electrons x Angstroem Tr[quadrupol] -14258.076880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001315 eV added-field ion interaction -14.963620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65535E+00 rms(broyden)= 0.65533E+00 rms(prec ) = 0.68917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 4.2660 2.4274 1.0104 0.9373 0.9373 0.6637 0.0819 0.3238 0.3238 0.3161 0.2647 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.68744801 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407045.42203239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.08195210 PAW double counting = 61702.04210679 -60079.57155302 entropy T*S EENTRO = -0.01605038 eigenvalues EBANDS = -2205.13148806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.88948255 eV energy without entropy = -399.87343217 energy(sigma->0) = -399.88413242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12314 total energy-change (2. order) :-0.4497021E+01 (-0.2350970E+00) number of electron 674.0000010 magnetization 31.6391531 augmentation part 200.1173074 magnetization 21.1702380 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.163641 electrons x Angstroem Tr[quadrupol] -14258.763534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000783 eV added-field ion interaction -11.061064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64081E+00 rms(broyden)= 0.64080E+00 rms(prec ) = 0.66520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 5.0975 2.3903 0.9686 0.9686 0.9700 0.7115 0.0819 0.3362 0.3362 0.3421 0.2088 0.2688 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.59053573 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407049.99991800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.27563298 PAW double counting = 61538.14336906 -59914.77048009 entropy T*S EENTRO = -0.00802233 eigenvalues EBANDS = -2207.05775544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.38650369 eV energy without entropy = -404.37848136 energy(sigma->0) = -404.38382958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11425 total energy-change (2. order) :-0.2887595E+01 (-0.8827249E-01) number of electron 674.0000010 magnetization 28.5939590 augmentation part 200.0621502 magnetization 19.0943906 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.148206 electrons x Angstroem Tr[quadrupol] -14258.925704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000643 eV added-field ion interaction -9.133392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55461E+00 rms(broyden)= 0.55460E+00 rms(prec ) = 0.56687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 6.0302 2.3527 1.0141 1.0141 0.8469 0.8469 0.5576 0.0819 0.3839 0.3149 0.3149 0.2784 0.2067 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.51834894 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407045.90752357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.06438355 PAW double counting = 61486.01206097 -59862.35347104 entropy T*S EENTRO = -0.00836454 eigenvalues EBANDS = -2214.03966763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.27409893 eV energy without entropy = -407.26573438 energy(sigma->0) = -407.27131075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.2836690E+01 (-0.8187637E-01) number of electron 674.0000010 magnetization 23.6035666 augmentation part 200.0287360 magnetization 15.1546152 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.153486 electrons x Angstroem Tr[quadrupol] -14258.823813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000689 eV added-field ion interaction -8.542864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53098E+00 rms(broyden)= 0.53097E+00 rms(prec ) = 0.54146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 7.8776 2.2877 1.1970 1.1970 0.8794 0.8794 0.7718 0.4669 0.0819 0.3158 0.3158 0.3172 0.2616 0.2103 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.10882997 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -407032.39582719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72837720 PAW double counting = 61475.08575920 -59851.47765269 entropy T*S EENTRO = -0.01556275 eigenvalues EBANDS = -2228.58484701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11078888 eV energy without entropy = -410.09522613 energy(sigma->0) = -410.10560129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12457 total energy-change (2. order) :-0.3198385E+01 (-0.1328802E+00) number of electron 674.0000010 magnetization 20.3601094 augmentation part 200.0527728 magnetization 14.2436903 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.119392 electrons x Angstroem Tr[quadrupol] -14258.455941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -5.932778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57473E+00 rms(broyden)= 0.57472E+00 rms(prec ) = 0.58542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 8.7043 2.2955 1.2959 1.2959 0.9071 0.9071 0.7933 0.5408 0.0819 0.3194 0.3194 0.3231 0.2490 0.2490 0.2090 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71918830 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406998.13738570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87006334 PAW double counting = 61469.14863200 -59845.82867649 entropy T*S EENTRO = -0.03088289 eigenvalues EBANDS = -2265.49024646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30917350 eV energy without entropy = -413.27829061 energy(sigma->0) = -413.29887920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11197 total energy-change (2. order) :-0.1054262E+01 (-0.3740383E-01) number of electron 674.0000010 magnetization 19.9753081 augmentation part 200.0699246 magnetization 15.4592672 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.104419 electrons x Angstroem Tr[quadrupol] -14258.039513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction -4.877229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58972E+00 rms(broyden)= 0.58971E+00 rms(prec ) = 0.59686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1009 8.6347 2.2895 1.2929 1.2929 0.9027 0.9027 0.7973 0.5384 0.0819 0.3208 0.3208 0.3248 0.2557 0.2557 0.2095 0.1876 0.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77483509 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406973.19586322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81379876 PAW double counting = 61438.37325361 -59815.00699505 entropy T*S EENTRO = -0.02850169 eigenvalues EBANDS = -2291.53409703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36343513 eV energy without entropy = -414.33493344 energy(sigma->0) = -414.35393456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.1959394E+00 (-0.3187451E-02) number of electron 674.0000010 magnetization 20.0491587 augmentation part 200.0716357 magnetization 15.7377499 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.100138 electrons x Angstroem Tr[quadrupol] -14258.002425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction -4.378482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58813E+00 rms(broyden)= 0.58813E+00 rms(prec ) = 0.59514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 8.4938 2.2785 1.2947 1.2947 0.9105 0.9105 0.5709 0.7944 0.5505 0.0819 0.3233 0.3233 0.3261 0.2609 0.2609 0.2093 0.1881 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27360801 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406970.74735915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61141063 PAW double counting = 61432.48132956 -59809.09376540 entropy T*S EENTRO = -0.02701932 eigenvalues EBANDS = -2294.49771321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55937449 eV energy without entropy = -414.53235517 energy(sigma->0) = -414.55036805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) : 0.7524236E-02 (-0.6039689E-03) number of electron 674.0000010 magnetization 20.4830127 augmentation part 200.0734090 magnetization 16.1325214 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.096852 electrons x Angstroem Tr[quadrupol] -14258.016633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction -3.945821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58644E+00 rms(broyden)= 0.58644E+00 rms(prec ) = 0.59369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0334 8.4375 2.2768 1.3141 1.3141 0.8271 0.9166 0.9166 0.7910 0.5548 0.3240 0.3240 0.3265 0.0819 0.2606 0.2606 0.2091 0.1884 0.1553 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.70628761 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406971.11618244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62059273 PAW double counting = 61433.74666134 -59810.36590834 entropy T*S EENTRO = -0.02732644 eigenvalues EBANDS = -2294.55610912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55185025 eV energy without entropy = -414.52452381 energy(sigma->0) = -414.54274144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.6853455E-01 (-0.2186028E-03) number of electron 674.0000010 magnetization 22.0588513 augmentation part 200.0774586 magnetization 17.4706433 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.103107 electrons x Angstroem Tr[quadrupol] -14258.019500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction -4.200665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57894E+00 rms(broyden)= 0.57893E+00 rms(prec ) = 0.58526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 8.2866 2.2748 1.9635 1.3886 1.3886 0.9268 0.9268 0.7916 0.5173 0.4777 0.4777 0.0819 0.3187 0.3187 0.3270 0.2573 0.2573 0.2099 0.1887 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45140736 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406972.02270648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68677652 PAW double counting = 61440.71208750 -59817.35348548 entropy T*S EENTRO = -0.02907931 eigenvalues EBANDS = -2293.36845022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48331570 eV energy without entropy = -414.45423639 energy(sigma->0) = -414.47362260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12900 total energy-change (2. order) : 0.2939197E-01 (-0.1798136E-02) number of electron 674.0000010 magnetization 26.8241097 augmentation part 200.0889440 magnetization 21.3877462 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.115022 electrons x Angstroem Tr[quadrupol] -14257.940278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction -4.686079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55481E+00 rms(broyden)= 0.55481E+00 rms(prec ) = 0.56001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 7.7321 4.8073 2.2155 1.5713 1.5713 0.9761 0.9761 0.7455 0.6363 0.6363 0.5106 0.0819 0.3261 0.3261 0.3276 0.3058 0.2687 0.2416 0.2100 0.1884 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96591710 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406970.36313979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72749489 PAW double counting = 61456.20079813 -59832.84457307 entropy T*S EENTRO = -0.03237550 eigenvalues EBANDS = -2294.54817988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45392373 eV energy without entropy = -414.42154823 energy(sigma->0) = -414.44313189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15704 total energy-change (2. order) : 0.2957092E+00 (-0.9287585E-02) number of electron 674.0000010 magnetization 29.7564753 augmentation part 200.1092445 magnetization 21.7855659 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.134268 electrons x Angstroem Tr[quadrupol] -14257.900696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction -5.470195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49411E+00 rms(broyden)= 0.49410E+00 rms(prec ) = 0.49940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 7.6325 6.5627 2.0671 1.9085 1.4127 0.9439 0.9439 0.7699 0.7095 0.7095 0.5783 0.0819 0.3464 0.3464 0.3213 0.3112 0.3112 0.2606 0.2415 0.2099 0.1883 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18166061 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406972.68096370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22875337 PAW double counting = 61507.58684812 -59884.35466649 entropy T*S EENTRO = -0.01779189 eigenvalues EBANDS = -2291.54218892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.15821450 eV energy without entropy = -414.14042261 energy(sigma->0) = -414.15228387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14538 total energy-change (2. order) : 0.1486036E+00 (-0.4779037E-02) number of electron 674.0000010 magnetization 29.9624564 augmentation part 200.1243265 magnetization 20.8806126 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.135180 electrons x Angstroem Tr[quadrupol] -14257.861516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction -5.507355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53857E+00 rms(broyden)= 0.53856E+00 rms(prec ) = 0.54439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 7.6648 6.4480 2.0641 1.9080 1.4174 0.9456 0.9456 0.7705 0.7055 0.7055 0.5782 0.0819 0.3453 0.3453 0.3207 0.3116 0.3116 0.2607 0.2414 0.2099 0.1883 0.1749 0.0294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.14449317 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406972.61730292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61770040 PAW double counting = 61541.97674475 -59918.88614192 entropy T*S EENTRO = -0.01039036 eigenvalues EBANDS = -2291.67484840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00961088 eV energy without entropy = -413.99922052 energy(sigma->0) = -414.00614743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) :-0.4922374E-01 (-0.1017077E-03) number of electron 674.0000010 magnetization 23.9751368 augmentation part 200.1245681 magnetization 14.8340649 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.135275 electrons x Angstroem Tr[quadrupol] -14257.860464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction -5.511234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54312E+00 rms(broyden)= 0.54312E+00 rms(prec ) = 0.54864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 9.1655 2.3163 2.3163 2.0187 2.0187 1.4369 0.9500 0.9500 0.8046 0.7176 0.7176 0.5875 0.0819 0.3637 0.3637 0.3213 0.3213 0.3241 0.2631 0.2421 0.2100 0.1882 0.1759 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.14061357 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406972.69466022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58684599 PAW double counting = 61543.28502657 -59920.19158169 entropy T*S EENTRO = -0.01027985 eigenvalues EBANDS = -2291.61493339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05883463 eV energy without entropy = -414.04855478 energy(sigma->0) = -414.05540801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17193 total energy-change (2. order) :-0.5402945E+00 (-0.1169970E-01) number of electron 674.0000010 magnetization 18.3495365 augmentation part 200.1020741 magnetization 11.6840822 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.117687 electrons x Angstroem Tr[quadrupol] -14257.761441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -4.794685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52471E+00 rms(broyden)= 0.52469E+00 rms(prec ) = 0.53162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2371 10.8141 3.0893 3.0893 2.1444 2.1444 1.4027 0.9881 0.9881 0.7608 0.7608 0.6505 0.5643 0.5643 0.0819 0.3761 0.3203 0.3203 0.3345 0.2651 0.2651 0.2394 0.2099 0.1752 0.1881 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.85729304 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406963.19231976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63735507 PAW double counting = 61530.92287735 -59907.99133946 entropy T*S EENTRO = -0.02813018 eigenvalues EBANDS = -2301.24499963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59912918 eV energy without entropy = -414.57099900 energy(sigma->0) = -414.58975245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17379 total energy-change (2. order) :-0.5232280E+00 (-0.1068553E-01) number of electron 674.0000010 magnetization 9.7927828 augmentation part 200.0698791 magnetization 6.0909871 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108413 electrons x Angstroem Tr[quadrupol] -14257.397044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction -4.093354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62023E+00 rms(broyden)= 0.62021E+00 rms(prec ) = 0.62943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 12.2461 3.5071 3.5071 2.1630 2.1630 1.4066 1.0065 1.0065 0.7924 0.7924 0.5969 0.5553 0.5553 0.0819 0.4009 0.3393 0.3189 0.3189 0.2584 0.2584 0.2504 0.2591 0.2100 0.1885 0.1768 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.55868567 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406945.18000863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78081002 PAW double counting = 61532.26922336 -59909.54457647 entropy T*S EENTRO = -0.01642922 eigenvalues EBANDS = -2319.43019627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12235714 eV energy without entropy = -415.10592792 energy(sigma->0) = -415.11688073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17653 total energy-change (2. order) :-0.4281564E+00 (-0.1765768E-01) number of electron 674.0000010 magnetization 6.4022078 augmentation part 200.0605007 magnetization 4.9247736 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.093472 electrons x Angstroem Tr[quadrupol] -14257.113641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -2.971465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44827E+00 rms(broyden)= 0.44825E+00 rms(prec ) = 0.46662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 12.6502 3.5176 3.5176 2.1423 2.1423 1.4005 0.9992 0.9992 0.7831 0.7831 0.5607 0.5607 0.5635 0.4064 0.0819 0.3431 0.3181 0.3181 0.2618 0.2618 0.2091 0.2091 0.2252 0.2099 0.1885 0.1990 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68066250 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406930.31557701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14718429 PAW double counting = 61484.71508380 -59861.94021070 entropy T*S EENTRO = 0.01837467 eigenvalues EBANDS = -2335.29616549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55051355 eV energy without entropy = -415.56888822 energy(sigma->0) = -415.55663844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15617 total energy-change (2. order) : 0.1683278E+00 (-0.4368570E-02) number of electron 674.0000010 magnetization 8.3477689 augmentation part 200.0842805 magnetization 7.3115000 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.082053 electrons x Angstroem Tr[quadrupol] -14256.961708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -2.363640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33756E+00 rms(broyden)= 0.33756E+00 rms(prec ) = 0.35035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 12.3180 3.4582 3.4582 2.1973 2.1973 1.3590 0.9845 0.9845 0.5792 0.5792 0.7279 0.7279 0.6203 0.6203 0.5722 0.0819 0.3887 0.3216 0.3216 0.3390 0.2835 0.2835 0.2624 0.2423 0.2100 0.1755 0.1886 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28854622 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406922.38744785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28780995 PAW double counting = 61457.87418844 -59835.10934960 entropy T*S EENTRO = 0.01013235 eigenvalues EBANDS = -2343.78619965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38218574 eV energy without entropy = -415.39231810 energy(sigma->0) = -415.38556320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14900 total energy-change (2. order) :-0.1473358E-01 (-0.2239121E-02) number of electron 674.0000010 magnetization 6.6806263 augmentation part 200.0924984 magnetization 5.4050736 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.084262 electrons x Angstroem Tr[quadrupol] -14256.773380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -2.427274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33127E+00 rms(broyden)= 0.33127E+00 rms(prec ) = 0.34179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 13.4131 3.7186 3.7186 2.3080 2.3080 1.3361 0.9887 0.9887 0.8748 0.8748 0.7239 0.7239 0.5657 0.5657 0.5766 0.0819 0.4223 0.3247 0.3247 0.3285 0.2995 0.2995 0.2636 0.2433 0.2100 0.2207 0.1754 0.1885 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22490129 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406916.00378998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26860913 PAW double counting = 61493.67769856 -59871.15116702 entropy T*S EENTRO = 0.01525580 eigenvalues EBANDS = -2349.86856150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39691932 eV energy without entropy = -415.41217512 energy(sigma->0) = -415.40200459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15640 total energy-change (2. order) :-0.4681524E+00 (-0.3699925E-02) number of electron 674.0000010 magnetization -0.0202822 augmentation part 200.1212699 magnetization -1.0347061 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.075441 electrons x Angstroem Tr[quadrupol] -14256.164407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -1.722998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24582E+00 rms(broyden)= 0.24581E+00 rms(prec ) = 0.25908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 16.9898 3.6559 3.6559 2.4355 2.4355 1.3233 1.0604 1.0604 0.9908 0.9908 0.7211 0.7211 0.6045 0.5586 0.5586 0.4936 0.0819 0.3315 0.3377 0.3377 0.3223 0.3223 0.2686 0.2686 0.2407 0.2100 0.1755 0.1879 0.1879 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92921856 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406892.06927662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64525473 PAW double counting = 61540.75020968 -59918.75217190 entropy T*S EENTRO = 0.00945339 eigenvalues EBANDS = -2373.81789399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86507175 eV energy without entropy = -415.87452514 energy(sigma->0) = -415.86822288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17229 total energy-change (2. order) :-0.5898957E+00 (-0.1233900E-01) number of electron 674.0000010 magnetization -3.4013691 augmentation part 200.1913755 magnetization -3.0286792 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.057498 electrons x Angstroem Tr[quadrupol] -14255.199845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -0.626995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27318E+00 rms(broyden)= 0.27317E+00 rms(prec ) = 0.28254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 19.8941 3.4646 3.4646 2.4982 2.4982 1.3302 1.2066 1.2066 0.9558 0.9558 0.7282 0.7282 0.6771 0.6134 0.6134 0.4746 0.0819 0.3650 0.3428 0.3428 0.3182 0.3182 0.2940 0.2663 0.2461 0.2461 0.2100 0.1886 0.1848 0.1755 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02529169 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406852.23853976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81424574 PAW double counting = 61547.11991027 -59925.68278348 entropy T*S EENTRO = 0.00329209 eigenvalues EBANDS = -2413.93651838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45496743 eV energy without entropy = -416.45825951 energy(sigma->0) = -416.45606479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15932 total energy-change (2. order) :-0.1599077E+00 (-0.4467372E-02) number of electron 674.0000010 magnetization -2.4018274 augmentation part 200.2441942 magnetization -1.3991902 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.061027 electrons x Angstroem Tr[quadrupol] -14254.420479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 0.062853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34173E+00 rms(broyden)= 0.34172E+00 rms(prec ) = 0.34508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 20.2574 3.4333 3.4333 2.5310 2.5310 1.3055 1.3055 1.3328 0.9427 0.9427 0.8260 0.8260 0.6886 0.5893 0.5893 0.4870 0.0819 0.3825 0.3825 0.3603 0.3232 0.3232 0.3125 0.2912 0.2636 0.2636 0.2408 0.2100 0.1885 0.1849 0.1754 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71512739 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406823.12193260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52114926 PAW double counting = 61544.52780259 -59923.41721842 entropy T*S EENTRO = 0.01050948 eigenvalues EBANDS = -2443.29044721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61487511 eV energy without entropy = -416.62538459 energy(sigma->0) = -416.61837827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13376 total energy-change (2. order) :-0.1784364E+00 (-0.1095367E-02) number of electron 674.0000010 magnetization -1.0297008 augmentation part 200.2347426 magnetization -0.1757528 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.070818 electrons x Angstroem Tr[quadrupol] -14254.229702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 0.495527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25737E+00 rms(broyden)= 0.25737E+00 rms(prec ) = 0.26000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 21.1151 3.4239 3.4239 2.6784 2.6784 1.3752 1.2983 1.2983 1.0325 1.0325 0.9239 0.9239 0.6888 0.5980 0.5980 0.5411 0.4786 0.4786 0.0819 0.3231 0.3231 0.3511 0.3278 0.3278 0.2787 0.2655 0.2424 0.2424 0.2100 0.1886 0.1848 0.1754 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14776376 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406815.83777343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30560974 PAW double counting = 61564.96137163 -59943.96817376 entropy T*S EENTRO = 0.00950555 eigenvalues EBANDS = -2450.85174939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79331150 eV energy without entropy = -416.80281705 energy(sigma->0) = -416.79648002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14706 total energy-change (2. order) :-0.3352341E+00 (-0.2077633E-02) number of electron 674.0000010 magnetization -0.2894634 augmentation part 200.2301667 magnetization 0.3331735 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.035103 electrons x Angstroem Tr[quadrupol] -14253.676962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -1.325382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17628E+00 rms(broyden)= 0.17628E+00 rms(prec ) = 0.19188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 21.5922 3.4640 3.4640 2.7474 2.7474 1.5371 1.1832 1.1832 1.1331 1.1331 0.9220 0.9220 0.6966 0.6012 0.6012 0.5778 0.5035 0.5035 0.0819 0.3580 0.3227 0.3227 0.3375 0.3375 0.2910 0.2660 0.2556 0.2419 0.2098 0.2098 0.1885 0.1847 0.1754 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32696513 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406801.49824753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91748897 PAW double counting = 61583.47688485 -59962.56448639 entropy T*S EENTRO = 0.00557877 eigenvalues EBANDS = -2463.23286377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12854556 eV energy without entropy = -417.13412434 energy(sigma->0) = -417.13040515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13680 total energy-change (2. order) :-0.5771246E-01 (-0.9796339E-03) number of electron 674.0000010 magnetization 0.1105661 augmentation part 200.2258591 magnetization 0.5645562 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.019060 electrons x Angstroem Tr[quadrupol] -14253.296910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.117716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12055E+00 rms(broyden)= 0.12055E+00 rms(prec ) = 0.13616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 21.7004 3.4973 3.4973 2.7375 2.7375 1.7941 1.1972 1.1972 1.0924 1.0924 0.9009 0.9009 0.6337 0.6337 0.6740 0.6253 0.4983 0.4983 0.0819 0.4351 0.3636 0.3636 0.3213 0.3213 0.3196 0.2763 0.2655 0.2459 0.2404 0.2100 0.1885 0.1848 0.1754 0.1730 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53465696 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406791.34304127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82279561 PAW double counting = 61581.31381490 -59960.33685960 entropy T*S EENTRO = 0.00306403 eigenvalues EBANDS = -2473.62082305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18625802 eV energy without entropy = -417.18932205 energy(sigma->0) = -417.18727936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11840 total energy-change (2. order) :-0.4579815E-01 (-0.3922121E-03) number of electron 674.0000010 magnetization 0.7422650 augmentation part 200.2215498 magnetization 1.0793427 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.023019 electrons x Angstroem Tr[quadrupol] -14253.039190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.555927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81137E-01 rms(broyden)= 0.81136E-01 rms(prec ) = 0.85882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 21.7091 3.5215 3.5215 2.7372 2.7372 1.9275 1.2494 1.2494 1.0956 1.0956 0.8667 0.8667 0.8462 0.8462 0.6062 0.6062 0.4975 0.4975 0.5242 0.0819 0.4127 0.3743 0.3225 0.3225 0.3124 0.3124 0.2737 0.2653 0.2462 0.2405 0.2100 0.1885 0.1848 0.1754 0.1720 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09644065 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406785.64336994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75981568 PAW double counting = 61572.31832394 -59951.23406937 entropy T*S EENTRO = 0.00157089 eigenvalues EBANDS = -2478.97090242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23205617 eV energy without entropy = -417.23362706 energy(sigma->0) = -417.23257980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12456 total energy-change (2. order) :-0.1110173E+00 (-0.6740942E-03) number of electron 674.0000010 magnetization 0.8449550 augmentation part 200.2187089 magnetization 0.9854906 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.036893 electrons x Angstroem Tr[quadrupol] -14252.614651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -2.603783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59594E-01 rms(broyden)= 0.59592E-01 rms(prec ) = 0.62163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 21.8517 3.5138 3.5138 2.7651 2.7651 1.9476 1.2536 1.2536 1.1373 1.1373 0.9530 0.9530 0.8635 0.8635 0.5054 0.5054 0.6026 0.5196 0.5196 0.5249 0.0819 0.3806 0.3231 0.3231 0.3346 0.3346 0.3136 0.2715 0.2654 0.2100 0.2405 0.2449 0.1885 0.1848 0.1754 0.1717 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04856072 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406775.24235604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61983386 PAW double counting = 61569.85560481 -59948.69518930 entropy T*S EENTRO = -0.00004470 eigenvalues EBANDS = -2488.36961726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34307351 eV energy without entropy = -417.34302881 energy(sigma->0) = -417.34305861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.7356629E-01 (-0.4755909E-03) number of electron 674.0000010 magnetization 1.0884023 augmentation part 200.2207388 magnetization 1.1567560 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.039245 electrons x Angstroem Tr[quadrupol] -14252.241619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.769790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50750E-01 rms(broyden)= 0.50749E-01 rms(prec ) = 0.52301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 22.0922 3.5185 3.5185 3.3420 2.3798 2.3798 1.3566 1.3566 1.3731 1.1066 0.9905 0.9905 0.9060 0.9060 0.6898 0.6898 0.5795 0.5008 0.5008 0.4982 0.4982 0.0819 0.3220 0.3220 0.3468 0.3468 0.3308 0.2830 0.2654 0.2654 0.2458 0.2404 0.2100 0.1885 0.1848 0.1754 0.1717 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88254805 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406764.31457655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51691980 PAW double counting = 61569.22178096 -59948.03603437 entropy T*S EENTRO = -0.00065345 eigenvalues EBANDS = -2499.12675863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41663979 eV energy without entropy = -417.41598634 energy(sigma->0) = -417.41642198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13114 total energy-change (2. order) :-0.1487915E-01 (-0.1120661E-02) number of electron 674.0000010 magnetization 0.8256909 augmentation part 200.2246696 magnetization 0.7572239 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.051301 electrons x Angstroem Tr[quadrupol] -14251.631265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -3.314569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49894E-01 rms(broyden)= 0.49892E-01 rms(prec ) = 0.52630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 22.3333 3.8650 3.5222 3.5222 2.5314 2.5314 1.3776 1.3776 1.3569 1.0434 1.0434 0.9384 0.9384 0.8739 0.8739 0.6558 0.5024 0.5024 0.5485 0.4874 0.4874 0.4687 0.0819 0.3221 0.3221 0.3498 0.3379 0.3220 0.2838 0.2637 0.2637 0.2100 0.2403 0.2453 0.1885 0.1848 0.1754 0.1717 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33773765 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406746.05289148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47141277 PAW double counting = 61563.32667419 -59942.02389048 entropy T*S EENTRO = -0.00064788 eigenvalues EBANDS = -2516.93004812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43151894 eV energy without entropy = -417.43087107 energy(sigma->0) = -417.43130299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11908 total energy-change (2. order) :-0.1200460E-01 (-0.4008568E-03) number of electron 674.0000010 magnetization 0.4516450 augmentation part 200.2242025 magnetization 0.3913945 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.060648 electrons x Angstroem Tr[quadrupol] -14251.316079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -3.737476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37570E-01 rms(broyden)= 0.37569E-01 rms(prec ) = 0.39198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 22.6130 4.6985 3.5329 3.5329 2.6457 2.6457 1.3753 1.3087 1.3087 1.2013 1.2013 1.0273 1.0273 0.8679 0.8679 0.6136 0.6136 0.5051 0.5051 0.5518 0.5350 0.5350 0.0819 0.3541 0.3541 0.3222 0.3222 0.3247 0.2971 0.2100 0.2729 0.2649 0.2547 0.2403 0.2448 0.1885 0.1848 0.1754 0.1717 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91479925 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406736.98678682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45017412 PAW double counting = 61556.08274423 -59934.68667284 entropy T*S EENTRO = -0.00032142 eigenvalues EBANDS = -2525.65759447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44352355 eV energy without entropy = -417.44320212 energy(sigma->0) = -417.44341641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11981 total energy-change (2. order) :-0.7134356E-01 (-0.4813233E-03) number of electron 674.0000010 magnetization 0.4614364 augmentation part 200.2227645 magnetization 0.4311415 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.077850 electrons x Angstroem Tr[quadrupol] -14251.051758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -4.333034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33450E-01 rms(broyden)= 0.33449E-01 rms(prec ) = 0.38824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 22.7135 6.3062 3.5343 3.5343 2.6287 2.6287 1.6019 1.4002 1.4002 1.2224 1.2224 0.9941 0.9941 0.8939 0.8939 0.6565 0.6565 0.5591 0.5591 0.5033 0.5033 0.4876 0.4876 0.0819 0.3559 0.3223 0.3223 0.3313 0.3313 0.2948 0.2697 0.2656 0.2100 0.2403 0.2466 0.2466 0.1885 0.1848 0.1754 0.1717 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31917171 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406729.29401192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37191877 PAW double counting = 61552.38336899 -59930.91755343 entropy T*S EENTRO = -0.00013297 eigenvalues EBANDS = -2532.81776266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51486710 eV energy without entropy = -417.51473413 energy(sigma->0) = -417.51482278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11835 total energy-change (2. order) :-0.1525087E+00 (-0.4424935E-03) number of electron 674.0000010 magnetization 0.4317462 augmentation part 200.2233226 magnetization 0.3615652 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.091009 electrons x Angstroem Tr[quadrupol] -14250.856911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -4.522403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31205E-01 rms(broyden)= 0.31205E-01 rms(prec ) = 0.37823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 22.9854 8.2814 3.5319 3.5319 2.5867 2.5867 2.1411 1.3153 1.3153 1.2495 1.2495 1.0034 1.0034 0.8798 0.8798 0.7435 0.7435 0.5821 0.5821 0.5031 0.5031 0.5215 0.5215 0.0819 0.3221 0.3221 0.3654 0.3481 0.3448 0.3197 0.2854 0.2669 0.2669 0.2100 0.2402 0.2469 0.2437 0.1885 0.1848 0.1754 0.1717 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.12973741 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406723.02815276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21119735 PAW double counting = 61557.18967963 -59935.72149812 entropy T*S EENTRO = -0.00007774 eigenvalues EBANDS = -2538.88839599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66737583 eV energy without entropy = -417.66729810 energy(sigma->0) = -417.66734992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11246 total energy-change (2. order) :-0.1471918E+00 (-0.1848677E-03) number of electron 674.0000010 magnetization 0.3304905 augmentation part 200.2241078 magnetization 0.2470525 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.097295 electrons x Angstroem Tr[quadrupol] -14250.775801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -4.544465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23281E-01 rms(broyden)= 0.23281E-01 rms(prec ) = 0.25456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 23.1524 9.0863 3.5321 3.5321 2.6209 2.6209 2.2235 1.3557 1.3557 1.2481 1.2481 1.0106 1.0106 0.8755 0.8755 0.7908 0.7908 0.6463 0.5028 0.5028 0.5503 0.5408 0.5408 0.0819 0.4228 0.3622 0.3622 0.3222 0.3222 0.3252 0.3120 0.2876 0.2663 0.2663 0.2100 0.2404 0.2455 0.2433 0.1885 0.1848 0.1754 0.1717 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10764092 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406720.35018719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05776892 PAW double counting = 61564.82011558 -59943.39390044 entropy T*S EENTRO = -0.00001146 eigenvalues EBANDS = -2541.49612840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81456764 eV energy without entropy = -417.81455619 energy(sigma->0) = -417.81456383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.3215243E-01 (-0.3411021E-04) number of electron 674.0000010 magnetization 0.1756759 augmentation part 200.2227122 magnetization 0.1066401 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.102729 electrons x Angstroem Tr[quadrupol] -14250.800952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction -4.491761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17969E-01 rms(broyden)= 0.17968E-01 rms(prec ) = 0.20311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 23.2796 9.6123 3.5327 3.5327 2.6760 2.6760 2.2467 1.3910 1.3910 1.2523 1.2523 1.0260 1.0260 0.8795 0.8795 0.8508 0.8508 0.6852 0.5654 0.5654 0.5032 0.5032 0.5056 0.5056 0.4594 0.0819 0.3222 0.3222 0.3504 0.3323 0.3323 0.3084 0.2821 0.2660 0.2660 0.2100 0.2402 0.2454 0.2434 0.1885 0.1848 0.1754 0.1717 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16031393 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406720.99007927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03251159 PAW double counting = 61566.61642262 -59945.20319782 entropy T*S EENTRO = -0.00006457 eigenvalues EBANDS = -2540.90276096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84672007 eV energy without entropy = -417.84665550 energy(sigma->0) = -417.84669855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.1221177E-01 (-0.2182688E-04) number of electron 674.0000010 magnetization 0.1210856 augmentation part 200.2216557 magnetization 0.0801863 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.107975 electrons x Angstroem Tr[quadrupol] -14250.851230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -4.398983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11632E-01 rms(broyden)= 0.11631E-01 rms(prec ) = 0.14349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 22.7187 10.1064 2.9369 2.9369 2.1561 2.1561 1.8778 1.8778 1.1023 1.1023 0.9869 0.9869 0.7825 0.7825 0.5511 0.5511 0.6369 0.6369 0.6338 0.5529 0.0871 0.3989 0.3989 0.3546 0.3546 0.1660 0.1715 0.1794 0.1845 0.1893 0.2084 0.3255 0.3021 0.2957 0.2738 0.2669 0.2575 0.2371 0.2440 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.25305886 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406722.41477745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03179602 PAW double counting = 61565.75842474 -59944.34611337 entropy T*S EENTRO = -0.00007219 eigenvalues EBANDS = -2539.58138284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85893184 eV energy without entropy = -417.85885965 energy(sigma->0) = -417.85890778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10541 total energy-change (2. order) :-0.6617730E-02 (-0.1440932E-04) number of electron 674.0000010 magnetization 0.1196595 augmentation part 200.2209338 magnetization 0.0866784 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.112918 electrons x Angstroem Tr[quadrupol] -14250.892944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -4.263466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82377E-02 rms(broyden)= 0.82375E-02 rms(prec ) = 0.10240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 22.7639 10.6602 2.9361 2.9361 2.4035 2.4035 2.0351 2.0351 1.1185 1.1185 0.9735 0.9735 0.7861 0.7861 0.7328 0.5503 0.5503 0.6399 0.6399 0.5685 0.0888 0.4355 0.3977 0.3977 0.3573 0.3394 0.1660 0.1715 0.1797 0.1845 0.1891 0.2083 0.3153 0.3071 0.2936 0.2666 0.2675 0.2370 0.2471 0.2471 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38854422 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406723.55184801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03625429 PAW double counting = 61565.43991437 -59944.03273639 entropy T*S EENTRO = -0.00014946 eigenvalues EBANDS = -2538.58566299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86554957 eV energy without entropy = -417.86540011 energy(sigma->0) = -417.86549975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9991 total energy-change (2. order) :-0.3044452E-02 (-0.1174441E-04) number of electron 674.0000010 magnetization 0.0670950 augmentation part 200.2207479 magnetization 0.0362181 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.117425 electrons x Angstroem Tr[quadrupol] -14250.937688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -4.083280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63587E-02 rms(broyden)= 0.63586E-02 rms(prec ) = 0.75456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 22.8082 10.9225 2.9270 2.9270 2.5601 2.5601 2.0973 2.0973 1.1308 1.1308 1.0330 1.0330 0.7920 0.7920 0.8335 0.5496 0.5496 0.6325 0.6325 0.6075 0.5524 0.0873 0.3966 0.3966 0.3964 0.3561 0.3326 0.1660 0.1715 0.1786 0.1845 0.1889 0.2085 0.3163 0.3013 0.2965 0.2665 0.2675 0.2373 0.2397 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56869960 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406724.66011993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04036203 PAW double counting = 61565.41545068 -59944.01718082 entropy T*S EENTRO = -0.00014778 eigenvalues EBANDS = -2537.65579220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86859402 eV energy without entropy = -417.86844624 energy(sigma->0) = -417.86854476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8732 total energy-change (2. order) :-0.1305158E-02 (-0.5517870E-05) number of electron 674.0000010 magnetization 0.0511990 augmentation part 200.2205088 magnetization 0.0344244 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.120587 electrons x Angstroem Tr[quadrupol] -14250.983764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -3.833461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38384E-02 rms(broyden)= 0.38382E-02 rms(prec ) = 0.43054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5286 22.8055 11.0499 2.9226 2.9226 2.6975 2.6975 2.0958 2.0958 1.1309 1.1309 1.0743 1.0743 0.9214 0.7947 0.7947 0.5480 0.5480 0.6471 0.6471 0.6532 0.5198 0.5198 0.0883 0.3974 0.3974 0.3670 0.3534 0.1660 0.1715 0.1804 0.1843 0.1892 0.2079 0.3184 0.3184 0.3032 0.2961 0.2644 0.2674 0.2456 0.2456 0.2397 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81849645 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406725.71883219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04471949 PAW double counting = 61564.95246162 -59943.56174402 entropy T*S EENTRO = -0.00015273 eigenvalues EBANDS = -2536.84498221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86989918 eV energy without entropy = -417.86974645 energy(sigma->0) = -417.86984827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7479 total energy-change (2. order) :-0.1031637E-02 (-0.2208958E-05) number of electron 674.0000010 magnetization 0.0679726 augmentation part 200.2201780 magnetization 0.0550936 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.122988 electrons x Angstroem Tr[quadrupol] -14251.020635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -3.542837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29850E-02 rms(broyden)= 0.29849E-02 rms(prec ) = 0.32822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 22.7081 11.1579 2.9180 2.9180 2.8489 2.8489 2.1135 2.1135 1.1400 1.1400 1.0823 1.0823 1.0720 0.8111 0.8111 0.7947 0.5421 0.5421 0.6434 0.6434 0.5840 0.5840 0.0880 0.3976 0.3893 0.3893 0.3554 0.1660 0.1714 0.1806 0.1844 0.1892 0.2075 0.3371 0.3212 0.3026 0.3006 0.2956 0.2650 0.2671 0.2375 0.2392 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10910350 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406726.45251897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04679426 PAW double counting = 61564.32621698 -59942.93599079 entropy T*S EENTRO = -0.00015164 eigenvalues EBANDS = -2536.40451856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87093082 eV energy without entropy = -417.87077918 energy(sigma->0) = -417.87088027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7344 total energy-change (2. order) :-0.1279285E-02 (-0.2109502E-05) number of electron 674.0000010 magnetization 0.0469461 augmentation part 200.2197417 magnetization 0.0296375 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.125565 electrons x Angstroem Tr[quadrupol] -14251.077542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -2.867782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33462E-02 rms(broyden)= 0.33461E-02 rms(prec ) = 0.34314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 21.3993 10.6901 2.6885 2.6885 2.6435 2.3960 2.0518 1.4744 1.0350 1.0350 0.8740 0.8740 0.9337 0.7840 0.7840 0.5949 0.5817 0.4909 0.4909 0.4771 0.1190 0.4071 0.4071 0.3715 0.3419 0.1657 0.1717 0.1846 0.1896 0.3129 0.2977 0.2977 0.2859 0.2859 0.2304 0.2304 0.2436 0.2436 0.2347 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78413973 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406727.23705840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04858994 PAW double counting = 61563.62822182 -59942.23643186 entropy T*S EENTRO = -0.00015959 eigenvalues EBANDS = -2536.29964614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87221010 eV energy without entropy = -417.87205051 energy(sigma->0) = -417.87215690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6939 total energy-change (2. order) :-0.6966419E-03 (-0.1295972E-05) number of electron 674.0000010 magnetization 0.0377459 augmentation part 200.2197515 magnetization 0.0252043 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.126989 electrons x Angstroem Tr[quadrupol] -14251.152229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -1.763656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22590E-02 rms(broyden)= 0.22589E-02 rms(prec ) = 0.24081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 21.3975 10.8361 2.6882 2.6882 2.7655 2.2841 2.2841 1.4740 1.0778 1.0778 1.0905 0.8734 0.8734 0.7715 0.7715 0.6398 0.5866 0.4984 0.4984 0.1000 0.4907 0.4201 0.4201 0.4019 0.3522 0.3406 0.3322 0.1657 0.1716 0.1846 0.1897 0.3117 0.2850 0.2850 0.2170 0.2688 0.2650 0.2338 0.2338 0.2439 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88825512 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406727.89199538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04995149 PAW double counting = 61563.08722493 -59941.69682525 entropy T*S EENTRO = -0.00015423 eigenvalues EBANDS = -2536.74949782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87290674 eV energy without entropy = -417.87275251 energy(sigma->0) = -417.87285533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6586 total energy-change (2. order) :-0.4828840E-03 (-0.5861190E-06) number of electron 674.0000010 magnetization 0.0237305 augmentation part 200.2196087 magnetization 0.0128019 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.127980 electrons x Angstroem Tr[quadrupol] -14251.217021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction -0.631881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14262E-02 rms(broyden)= 0.14261E-02 rms(prec ) = 0.14619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 21.4582 10.9558 2.6469 2.6469 3.0024 2.3791 2.3791 1.4846 1.2575 1.0651 1.0651 0.8803 0.8803 0.7774 0.7774 0.7781 0.6012 0.4985 0.4985 0.5490 0.5490 0.0987 0.3978 0.3978 0.3826 0.1656 0.1717 0.1846 0.1902 0.3460 0.3376 0.3283 0.2031 0.3070 0.2894 0.2894 0.2377 0.2377 0.2446 0.2446 0.2671 0.2628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02002319 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406728.21768994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05056622 PAW double counting = 61562.71773058 -59941.32731389 entropy T*S EENTRO = -0.00015726 eigenvalues EBANDS = -2537.55668294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87338963 eV energy without entropy = -417.87323237 energy(sigma->0) = -417.87333721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6559 total energy-change (2. order) :-0.4179713E-03 (-0.4638816E-06) number of electron 674.0000010 magnetization 0.0239409 augmentation part 200.2196861 magnetization 0.0165977 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.128182 electrons x Angstroem Tr[quadrupol] -14251.319475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction 1.279355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99469E-03 rms(broyden)= 0.99448E-03 rms(prec ) = 0.11025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 21.4049 10.9996 2.6510 2.6510 3.0972 2.3604 2.3604 1.5121 1.5121 1.0349 1.0349 0.8783 0.8783 0.8998 0.8047 0.8047 0.6314 0.5264 0.5264 0.5768 0.5373 0.0979 0.4021 0.4021 0.3879 0.3651 0.1656 0.1716 0.1846 0.1913 0.1913 0.2925 0.2925 0.3283 0.3163 0.3060 0.2890 0.2620 0.2620 0.2578 0.2413 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93125706 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406728.47333184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05085093 PAW double counting = 61562.53364679 -59941.14485989 entropy T*S EENTRO = -0.00015918 eigenvalues EBANDS = -2539.21134586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87380760 eV energy without entropy = -417.87364842 energy(sigma->0) = -417.87375454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6305 total energy-change (2. order) :-0.2789326E-03 (-0.5052052E-06) number of electron 674.0000010 magnetization 0.0216263 augmentation part 200.2196503 magnetization 0.0146706 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.131993 electrons x Angstroem Tr[quadrupol] -14251.018910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000510 eV added-field ion interaction -4.589861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31270E-02 rms(broyden)= 0.31268E-02 rms(prec ) = 0.44996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 21.4136 11.0096 3.4301 2.6497 2.6497 2.3730 2.2963 1.8145 1.4133 0.8699 0.8699 1.0034 1.0034 0.9107 0.9107 0.9048 0.6763 0.5927 0.5927 0.5924 0.5924 0.0169 0.4285 0.3987 0.3987 0.3934 0.3516 0.1657 0.1716 0.1791 0.1846 0.1892 0.3330 0.3109 0.3109 0.2922 0.2807 0.2807 0.2653 0.2499 0.2499 0.2401 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06201272 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406728.54974078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05064957 PAW double counting = 61562.60679366 -59941.21920808 entropy T*S EENTRO = -0.00016617 eigenvalues EBANDS = -2533.26456185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87408653 eV energy without entropy = -417.87392036 energy(sigma->0) = -417.87403114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5049 total energy-change (2. order) :-0.9004673E-04 (-0.2140901E-06) number of electron 674.0000010 magnetization 0.0193045 augmentation part 200.2196241 magnetization 0.0129667 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.134448 electrons x Angstroem Tr[quadrupol] -14250.878296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction -7.483224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41496E-02 rms(broyden)= 0.41495E-02 rms(prec ) = 0.60749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 12.5984 3.7601 2.3362 2.3362 2.5581 2.5581 1.6802 1.4599 1.0330 1.0330 1.1621 1.0175 1.0175 0.6875 0.6875 0.7293 0.7293 0.0031 0.6513 0.4733 0.4733 0.4813 0.3963 0.1659 0.1717 0.1778 0.1853 0.3419 0.3419 0.3329 0.3329 0.3103 0.2914 0.2748 0.2621 0.2435 0.2435 0.2410 0.2410 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.16862990 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406728.63804170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05090838 PAW double counting = 61562.61236520 -59941.22539207 entropy T*S EENTRO = -0.00016586 eigenvalues EBANDS = -2530.28261483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87417658 eV energy without entropy = -417.87401072 energy(sigma->0) = -417.87412129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4223 total energy-change (2. order) : 0.7780109E-06 (-0.1019384E-06) number of electron 674.0000010 magnetization 0.0193045 augmentation part 200.2196241 magnetization 0.0129667 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.135581 electrons x Angstroem Tr[quadrupol] -14250.815879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction -8.759873 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89197211 Ewald energy TEWEN = 356816.48950109 -Hartree energ DENC = -406728.64456199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05097773 PAW double counting = 61562.59866026 -59941.21167422 entropy T*S EENTRO = -0.00016975 eigenvalues EBANDS = -2528.99951434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87417580 eV energy without entropy = -417.87400605 energy(sigma->0) = -417.87411922 -------------------------------------------------------------------------------------------------------- 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 -73.8267 2 -73.8286 3 -73.8295 4 -73.8324 5 -73.8158 6 -73.8044 7 -73.8145 8 -73.8171 9 -73.8386 10 -73.8219 11 -73.8389 12 -73.8082 13 -73.8303 14 -73.8354 15 -73.8392 16 -73.8262 17 -74.3543 18 -74.3568 19 -74.3396 20 -74.3288 21 -74.3572 22 -74.3514 23 -74.3355 24 -74.3543 25 -74.3227 26 -74.3471 27 -74.3450 28 -74.3503 29 -74.3598 30 -74.3582 31 -74.3534 32 -74.3188 33 -74.3515 34 -74.3426 35 -74.3553 36 -74.3580 37 -74.3533 38 -74.3473 39 -74.3484 40 -74.3561 41 -74.3311 42 -74.3403 43 -74.3407 44 -74.3274 45 -74.3224 46 -74.3457 47 -74.3753 48 -74.3449 49 -73.8383 50 -73.8525 51 -73.8498 52 -73.8644 53 -74.2363 54 -73.8191 55 -73.8400 56 -73.8586 57 -73.8630 58 -73.8424 59 -73.8500 60 -73.8374 61 -73.8633 62 -73.8372 63 -73.8181 64 -73.8614 65 -40.3844 66 -39.6117 67 -39.3973 68 -40.6519 69 -76.9330 70 -77.1903 71 -76.9157 72 -75.8544 73 -95.1459 E-fermi : -0.1819 XC(G=0): -5.1105 alpha+bet : -5.3968 Fermi energy: -0.1818529816 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4970 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7092 1.00000 6 -9.7997 1.00000 7 -9.7724 1.00000 8 -9.3969 1.00000 9 -8.4347 1.00000 10 -7.9617 1.00000 11 -7.9393 1.00000 12 -7.9389 1.00000 13 -7.9349 1.00000 14 -7.9313 1.00000 15 -7.9280 1.00000 16 -7.6874 1.00000 17 -7.3029 1.00000 18 -7.2527 1.00000 19 -7.1558 1.00000 20 -7.0084 1.00000 21 -7.0060 1.00000 22 -7.0016 1.00000 23 -6.9430 1.00000 24 -6.8654 1.00000 25 -6.8634 1.00000 26 -6.8612 1.00000 27 -6.8537 1.00000 28 -6.8503 1.00000 29 -6.8481 1.00000 30 -6.8429 1.00000 31 -6.8374 1.00000 32 -6.6187 1.00000 33 -6.4014 1.00000 34 -6.3975 1.00000 35 -6.3822 1.00000 36 -6.1153 1.00000 37 -6.1126 1.00000 38 -6.1052 1.00000 39 -6.0993 1.00000 40 -6.0970 1.00000 41 -6.0960 1.00000 42 -6.0943 1.00000 43 -6.0940 1.00000 44 -6.0899 1.00000 45 -6.0879 1.00000 46 -6.0853 1.00000 47 -6.0837 1.00000 48 -6.0796 1.00000 49 -6.0770 1.00000 50 -6.0717 1.00000 51 -6.0045 1.00000 52 -6.0009 1.00000 53 -5.9970 1.00000 54 -5.9384 1.00000 55 -5.9355 1.00000 56 -5.9273 1.00000 57 -5.9269 1.00000 58 -5.9231 1.00000 59 -5.9138 1.00000 60 -5.7555 1.00000 61 -5.7499 1.00000 62 -5.7483 1.00000 63 -5.7407 1.00000 64 -5.7319 1.00000 65 -5.7176 1.00000 66 -5.6183 1.00000 67 -5.6136 1.00000 68 -5.6120 1.00000 69 -5.6087 1.00000 70 -5.6051 1.00000 71 -5.6015 1.00000 72 -5.4415 1.00000 73 -5.2788 1.00000 74 -5.2661 1.00000 75 -5.2650 1.00000 76 -5.2628 1.00000 77 -5.2598 1.00000 78 -5.2514 1.00000 79 -5.2200 1.00000 80 -5.1773 1.00000 81 -5.1674 1.00000 82 -5.1461 1.00000 83 -5.1095 1.00000 84 -5.1070 1.00000 85 -5.1029 1.00000 86 -5.0953 1.00000 87 -5.0940 1.00000 88 -5.0790 1.00000 89 -5.0668 1.00000 90 -5.0631 1.00000 91 -5.0606 1.00000 92 -5.0605 1.00000 93 -5.0537 1.00000 94 -5.0485 1.00000 95 -4.7598 1.00000 96 -4.6688 1.00000 97 -4.6581 1.00000 98 -4.6567 1.00000 99 -4.6478 1.00000 100 -4.6417 1.00000 101 -4.6219 1.00000 102 -4.6031 1.00000 103 -4.6018 1.00000 104 -4.6001 1.00000 105 -4.5958 1.00000 106 -4.5916 1.00000 107 -4.5901 1.00000 108 -4.5891 1.00000 109 -4.5840 1.00000 110 -4.5837 1.00000 111 -4.5793 1.00000 112 -4.5694 1.00000 113 -4.5152 1.00000 114 -4.4596 1.00000 115 -4.4575 1.00000 116 -4.4563 1.00000 117 -4.4540 1.00000 118 -4.4486 1.00000 119 -4.3678 1.00000 120 -4.1824 1.00000 121 -4.1802 1.00000 122 -4.1768 1.00000 123 -4.1689 1.00000 124 -4.1654 1.00000 125 -4.1625 1.00000 126 -4.1596 1.00000 127 -4.1568 1.00000 128 -4.1416 1.00000 129 -4.0930 1.00000 130 -4.0865 1.00000 131 -4.0729 1.00000 132 -4.0412 1.00000 133 -4.0208 1.00000 134 -4.0127 1.00000 135 -4.0094 1.00000 136 -4.0044 1.00000 137 -4.0027 1.00000 138 -3.9878 1.00000 139 -3.8864 1.00000 140 -3.8783 1.00000 141 -3.8706 1.00000 142 -3.8680 1.00000 143 -3.8645 1.00000 144 -3.8582 1.00000 145 -3.8419 1.00000 146 -3.8390 1.00000 147 -3.8339 1.00000 148 -3.7769 1.00000 149 -3.7302 1.00000 150 -3.7279 1.00000 151 -3.7073 1.00000 152 -3.6418 1.00000 153 -3.6403 1.00000 154 -3.6361 1.00000 155 -3.6327 1.00000 156 -3.6255 1.00000 157 -3.6061 1.00000 158 -3.5357 1.00000 159 -3.5253 1.00000 160 -3.5223 1.00000 161 -3.3991 1.00000 162 -3.3898 1.00000 163 -3.3835 1.00000 164 -3.3795 1.00000 165 -3.3741 1.00000 166 -3.3723 1.00000 167 -3.3066 1.00000 168 -3.2880 1.00000 169 -3.2871 1.00000 170 -3.2843 1.00000 171 -3.2725 1.00000 172 -3.2692 1.00000 173 -3.2613 1.00000 174 -3.2584 1.00000 175 -3.2140 1.00000 176 -3.2098 1.00000 177 -3.2076 1.00000 178 -3.1959 1.00000 179 -3.1872 1.00000 180 -3.1869 1.00000 181 -3.1845 1.00000 182 -3.1810 1.00000 183 -3.1800 1.00000 184 -3.1783 1.00000 185 -3.1737 1.00000 186 -3.1723 1.00000 187 -3.1707 1.00000 188 -3.1682 1.00000 189 -3.1638 1.00000 190 -3.1588 1.00000 191 -3.1547 1.00000 192 -3.1480 1.00000 193 -3.1439 1.00000 194 -3.1400 1.00000 195 -3.0602 1.00000 196 -3.0553 1.00000 197 -3.0469 1.00000 198 -3.0408 1.00000 199 -3.0375 1.00000 200 -3.0313 1.00000 201 -3.0059 1.00000 202 -2.9982 1.00000 203 -2.9897 1.00000 204 -2.9858 1.00000 205 -2.9766 1.00000 206 -2.9511 1.00000 207 -2.9261 1.00000 208 -2.8916 1.00000 209 -2.8850 1.00000 210 -2.8814 1.00000 211 -2.8686 1.00000 212 -2.8641 1.00000 213 -2.8550 1.00000 214 -2.8478 1.00000 215 -2.8155 1.00000 216 -2.7874 1.00000 217 -2.5377 1.00000 218 -2.4799 1.00000 219 -2.4723 1.00000 220 -2.4703 1.00000 221 -2.4666 1.00000 222 -2.4596 1.00000 223 -2.4581 1.00000 224 -2.4385 1.00000 225 -2.4160 1.00000 226 -2.4136 1.00000 227 -2.4090 1.00000 228 -2.4064 1.00000 229 -2.4004 1.00000 230 -2.3894 1.00000 231 -2.3556 1.00000 232 -2.3515 1.00000 233 -2.3441 1.00000 234 -2.2902 1.00000 235 -2.2789 1.00000 236 -2.2497 1.00000 237 -2.2134 1.00000 238 -2.2115 1.00000 239 -2.1988 1.00000 240 -2.1961 1.00000 241 -2.1929 1.00000 242 -2.1799 1.00000 243 -2.1248 1.00000 244 -2.1171 1.00000 245 -2.1152 1.00000 246 -2.1108 1.00000 247 -2.0615 1.00000 248 -2.0195 1.00000 249 -1.8409 1.00000 250 -1.8362 1.00000 251 -1.8337 1.00000 252 -1.8060 1.00000 253 -1.8048 1.00000 254 -1.8030 1.00000 255 -1.7711 1.00000 256 -1.7623 1.00000 257 -1.7531 1.00000 258 -1.7416 1.00000 259 -1.7384 1.00000 260 -1.7304 1.00000 261 -1.7276 1.00000 262 -1.7233 1.00000 263 -1.7030 1.00000 264 -1.6958 1.00000 265 -1.6940 1.00000 266 -1.6911 1.00000 267 -1.6874 1.00000 268 -1.6850 1.00000 269 -1.5391 1.00000 270 -1.5348 1.00000 271 -1.5333 1.00000 272 -1.5174 1.00000 273 -1.5041 1.00000 274 -1.5008 1.00000 275 -1.4778 1.00000 276 -1.4642 1.00000 277 -1.4589 1.00000 278 -1.4506 1.00000 279 -1.4354 1.00000 280 -1.4258 1.00000 281 -1.4073 1.00000 282 -1.4051 1.00000 283 -1.4012 1.00000 284 -1.3935 1.00000 285 -1.3864 1.00000 286 -1.3741 1.00000 287 -1.3612 1.00000 288 -1.2567 1.00000 289 -1.2548 1.00000 290 -1.2420 1.00000 291 -1.2385 1.00000 292 -1.2331 1.00000 293 -1.2272 1.00000 294 -1.2143 1.00000 295 -1.1366 1.00000 296 -1.1364 1.00000 297 -1.1234 1.00000 298 -0.9692 1.00000 299 -0.9328 1.00000 300 -0.9146 1.00000 301 -0.7472 1.00000 302 -0.7409 1.00000 303 -0.7188 1.00000 304 -0.7146 1.00000 305 -0.7135 1.00000 306 -0.7070 1.00000 307 -0.6608 1.00000 308 -0.6542 1.00000 309 -0.6038 1.00000 310 -0.5452 1.00000 311 -0.5262 1.00000 312 -0.5214 1.00000 313 -0.5186 1.00000 314 -0.5058 1.00000 315 -0.4479 1.00000 316 -0.4038 1.00000 317 -0.3998 1.00000 318 -0.3409 1.00003 319 -0.3231 1.00024 320 -0.3183 1.00039 321 -0.3131 1.00065 322 -0.2221 0.99125 323 -0.1995 0.77960 324 -0.1674 0.26615 325 -0.1631 0.20566 326 -0.1561 0.12188 327 -0.1464 0.03680 328 -0.1462 0.03569 329 -0.1442 0.02318 330 -0.1403 0.00234 331 -0.1375 -0.00926 332 -0.1313 -0.02621 333 -0.1280 -0.03133 334 -0.1258 -0.03355 335 -0.1048 -0.02577 336 -0.0803 -0.00721 337 -0.0775 -0.00596 338 -0.0729 -0.00429 339 0.0487 -0.00000 340 0.0614 -0.00000 341 0.0830 -0.00000 342 0.0891 -0.00000 343 0.0925 -0.00000 344 0.0966 -0.00000 345 0.0979 -0.00000 346 0.1036 -0.00000 347 0.1105 -0.00000 348 0.1114 -0.00000 349 0.1178 -0.00000 350 0.1213 -0.00000 351 0.1256 -0.00000 352 0.1279 -0.00000 353 0.2693 -0.00000 354 0.3833 -0.00000 355 0.3843 -0.00000 356 0.4017 -0.00000 357 0.4324 -0.00000 358 0.4339 -0.00000 359 0.4339 -0.00000 360 0.5660 -0.00000 361 0.7464 -0.00000 362 0.7809 -0.00000 363 0.8334 -0.00000 364 1.8809 0.00000 365 1.8834 0.00000 366 1.8860 0.00000 367 1.8880 0.00000 368 1.8888 0.00000 369 1.8895 0.00000 370 2.0780 0.00000 371 2.1288 0.00000 372 2.1779 0.00000 373 2.1944 0.00000 374 2.1989 0.00000 375 2.2099 0.00000 376 2.2237 0.00000 377 2.2327 0.00000 378 2.3398 0.00000 379 2.3999 0.00000 380 2.4073 0.00000 381 2.4155 0.00000 382 2.4214 0.00000 383 2.4251 0.00000 384 2.4845 0.00000 385 2.5470 0.00000 386 2.5535 0.00000 387 2.5922 0.00000 388 2.8884 0.00000 389 2.8938 0.00000 390 2.9016 0.00000 391 3.3827 0.00000 392 3.4965 0.00000 393 3.5149 0.00000 394 3.5268 0.00000 395 3.5461 0.00000 396 3.6186 0.00000 397 3.8455 0.00000 398 4.2954 0.00000 399 4.3776 0.00000 400 4.4852 0.00000 401 4.5237 0.00000 402 4.5422 0.00000 403 4.5884 0.00000 404 4.7842 0.00000 405 4.8494 0.00000 406 5.2135 0.00000 407 5.3251 0.00000 408 5.3457 0.00000 409 5.3629 0.00000 410 5.3979 0.00000 411 5.4210 0.00000 412 5.4783 0.00000 413 5.6020 0.00000 414 5.7509 0.00000 415 5.8044 0.00000 416 5.8686 0.00000 417 5.8973 0.00000 418 5.9123 0.00000 419 5.9403 0.00000 420 5.9587 0.00000 421 6.0632 0.00000 422 6.3220 0.00000 423 6.3556 0.00000 424 6.4003 0.00000 425 6.4207 0.00000 426 6.4255 0.00000 427 6.4614 0.00000 428 6.4847 0.00000 429 6.5062 0.00000 430 6.6292 0.00000 431 6.7565 0.00000 432 6.7989 0.00000 433 6.8429 0.00000 434 6.8562 0.00000 435 6.8944 0.00000 436 6.9627 0.00000 437 7.0851 0.00000 438 7.1748 0.00000 439 7.2024 0.00000 440 7.2712 0.00000 441 7.3316 0.00000 442 7.3524 0.00000 443 7.4143 0.00000 444 7.4433 0.00000 445 7.4686 0.00000 446 7.4912 0.00000 447 7.5119 0.00000 448 7.5481 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4969 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7092 1.00000 6 -9.7954 1.00000 7 -9.5332 1.00000 8 -9.3966 1.00000 9 -8.8542 1.00000 10 -8.2531 1.00000 11 -8.2396 1.00000 12 -8.1934 1.00000 13 -7.7059 1.00000 14 -7.5385 1.00000 15 -7.3593 1.00000 16 -7.3497 1.00000 17 -7.2289 1.00000 18 -7.1249 1.00000 19 -7.0618 1.00000 20 -7.0310 1.00000 21 -7.0220 1.00000 22 -7.0127 1.00000 23 -7.0093 1.00000 24 -6.8540 1.00000 25 -6.8345 1.00000 26 -6.7842 1.00000 27 -6.7373 1.00000 28 -6.6770 1.00000 29 -6.6696 1.00000 30 -6.6303 1.00000 31 -6.6095 1.00000 32 -6.5953 1.00000 33 -6.5111 1.00000 34 -6.4994 1.00000 35 -6.4588 1.00000 36 -6.3953 1.00000 37 -6.3896 1.00000 38 -6.3724 1.00000 39 -6.2819 1.00000 40 -6.2753 1.00000 41 -6.2683 1.00000 42 -6.2502 1.00000 43 -6.2401 1.00000 44 -6.1428 1.00000 45 -6.1343 1.00000 46 -6.1203 1.00000 47 -6.0856 1.00000 48 -6.0366 1.00000 49 -6.0304 1.00000 50 -5.9617 1.00000 51 -5.9600 1.00000 52 -5.9416 1.00000 53 -5.9354 1.00000 54 -5.9266 1.00000 55 -5.9208 1.00000 56 -5.8993 1.00000 57 -5.8874 1.00000 58 -5.8759 1.00000 59 -5.8728 1.00000 60 -5.8670 1.00000 61 -5.8606 1.00000 62 -5.8572 1.00000 63 -5.8465 1.00000 64 -5.7885 1.00000 65 -5.7833 1.00000 66 -5.7093 1.00000 67 -5.7028 1.00000 68 -5.6539 1.00000 69 -5.6177 1.00000 70 -5.6089 1.00000 71 -5.5388 1.00000 72 -5.5323 1.00000 73 -5.5251 1.00000 74 -5.5204 1.00000 75 -5.4480 1.00000 76 -5.4444 1.00000 77 -5.3987 1.00000 78 -5.3366 1.00000 79 -5.3301 1.00000 80 -5.2293 1.00000 81 -5.2199 1.00000 82 -5.1874 1.00000 83 -5.1554 1.00000 84 -5.1424 1.00000 85 -5.1126 1.00000 86 -5.0974 1.00000 87 -5.0772 1.00000 88 -5.0052 1.00000 89 -4.9976 1.00000 90 -4.9823 1.00000 91 -4.9748 1.00000 92 -4.9451 1.00000 93 -4.9269 1.00000 94 -4.9126 1.00000 95 -4.9047 1.00000 96 -4.8687 1.00000 97 -4.8272 1.00000 98 -4.8109 1.00000 99 -4.7681 1.00000 100 -4.7495 1.00000 101 -4.7079 1.00000 102 -4.6984 1.00000 103 -4.6854 1.00000 104 -4.6696 1.00000 105 -4.6634 1.00000 106 -4.6408 1.00000 107 -4.6303 1.00000 108 -4.5840 1.00000 109 -4.5453 1.00000 110 -4.5359 1.00000 111 -4.5140 1.00000 112 -4.5046 1.00000 113 -4.4868 1.00000 114 -4.4572 1.00000 115 -4.4269 1.00000 116 -4.4033 1.00000 117 -4.3690 1.00000 118 -4.2928 1.00000 119 -4.2898 1.00000 120 -4.2871 1.00000 121 -4.2501 1.00000 122 -4.2431 1.00000 123 -4.1821 1.00000 124 -4.1634 1.00000 125 -4.1025 1.00000 126 -4.0948 1.00000 127 -4.0872 1.00000 128 -4.0832 1.00000 129 -4.0545 1.00000 130 -4.0497 1.00000 131 -3.9972 1.00000 132 -3.9866 1.00000 133 -3.9815 1.00000 134 -3.9783 1.00000 135 -3.9688 1.00000 136 -3.9367 1.00000 137 -3.9237 1.00000 138 -3.9090 1.00000 139 -3.8873 1.00000 140 -3.8796 1.00000 141 -3.8594 1.00000 142 -3.8553 1.00000 143 -3.8291 1.00000 144 -3.8166 1.00000 145 -3.7964 1.00000 146 -3.7566 1.00000 147 -3.7191 1.00000 148 -3.6970 1.00000 149 -3.6917 1.00000 150 -3.6833 1.00000 151 -3.6726 1.00000 152 -3.6615 1.00000 153 -3.6560 1.00000 154 -3.6432 1.00000 155 -3.6027 1.00000 156 -3.5900 1.00000 157 -3.5771 1.00000 158 -3.5600 1.00000 159 -3.5491 1.00000 160 -3.5235 1.00000 161 -3.5069 1.00000 162 -3.4883 1.00000 163 -3.4824 1.00000 164 -3.4678 1.00000 165 -3.4620 1.00000 166 -3.4573 1.00000 167 -3.4472 1.00000 168 -3.4254 1.00000 169 -3.4208 1.00000 170 -3.4138 1.00000 171 -3.3630 1.00000 172 -3.3587 1.00000 173 -3.3459 1.00000 174 -3.3310 1.00000 175 -3.3162 1.00000 176 -3.3095 1.00000 177 -3.2997 1.00000 178 -3.2906 1.00000 179 -3.2721 1.00000 180 -3.2698 1.00000 181 -3.2619 1.00000 182 -3.2205 1.00000 183 -3.2094 1.00000 184 -3.1906 1.00000 185 -3.1740 1.00000 186 -3.1606 1.00000 187 -3.1479 1.00000 188 -3.1410 1.00000 189 -3.1362 1.00000 190 -3.1228 1.00000 191 -3.1150 1.00000 192 -3.1096 1.00000 193 -3.1013 1.00000 194 -3.0870 1.00000 195 -3.0825 1.00000 196 -3.0804 1.00000 197 -3.0621 1.00000 198 -3.0364 1.00000 199 -3.0095 1.00000 200 -2.9281 1.00000 201 -2.9151 1.00000 202 -2.8970 1.00000 203 -2.8393 1.00000 204 -2.8356 1.00000 205 -2.8224 1.00000 206 -2.8037 1.00000 207 -2.7978 1.00000 208 -2.7798 1.00000 209 -2.7084 1.00000 210 -2.7013 1.00000 211 -2.6894 1.00000 212 -2.6819 1.00000 213 -2.6773 1.00000 214 -2.5776 1.00000 215 -2.5430 1.00000 216 -2.5334 1.00000 217 -2.5240 1.00000 218 -2.5169 1.00000 219 -2.5057 1.00000 220 -2.4831 1.00000 221 -2.4339 1.00000 222 -2.3723 1.00000 223 -2.3581 1.00000 224 -2.3528 1.00000 225 -2.3498 1.00000 226 -2.3456 1.00000 227 -2.3414 1.00000 228 -2.3357 1.00000 229 -2.3301 1.00000 230 -2.3221 1.00000 231 -2.3141 1.00000 232 -2.2997 1.00000 233 -2.2779 1.00000 234 -2.2588 1.00000 235 -2.2398 1.00000 236 -2.2329 1.00000 237 -2.2097 1.00000 238 -2.1516 1.00000 239 -2.1480 1.00000 240 -2.1394 1.00000 241 -2.1337 1.00000 242 -2.0950 1.00000 243 -2.0831 1.00000 244 -2.0545 1.00000 245 -2.0082 1.00000 246 -1.9697 1.00000 247 -1.9454 1.00000 248 -1.9357 1.00000 249 -1.9030 1.00000 250 -1.8974 1.00000 251 -1.8721 1.00000 252 -1.8662 1.00000 253 -1.7902 1.00000 254 -1.7853 1.00000 255 -1.7641 1.00000 256 -1.7503 1.00000 257 -1.6880 1.00000 258 -1.6802 1.00000 259 -1.5993 1.00000 260 -1.5861 1.00000 261 -1.5814 1.00000 262 -1.5600 1.00000 263 -1.5556 1.00000 264 -1.5412 1.00000 265 -1.5399 1.00000 266 -1.4920 1.00000 267 -1.4854 1.00000 268 -1.4111 1.00000 269 -1.3914 1.00000 270 -1.3794 1.00000 271 -1.3753 1.00000 272 -1.3670 1.00000 273 -1.3501 1.00000 274 -1.3239 1.00000 275 -1.3144 1.00000 276 -1.2996 1.00000 277 -1.2897 1.00000 278 -1.2881 1.00000 279 -1.2813 1.00000 280 -1.2735 1.00000 281 -1.2541 1.00000 282 -1.2419 1.00000 283 -1.2312 1.00000 284 -1.2101 1.00000 285 -1.1880 1.00000 286 -1.1752 1.00000 287 -1.1604 1.00000 288 -1.1345 1.00000 289 -1.1143 1.00000 290 -1.0823 1.00000 291 -1.0783 1.00000 292 -1.0371 1.00000 293 -1.0243 1.00000 294 -1.0171 1.00000 295 -1.0135 1.00000 296 -1.0037 1.00000 297 -0.9693 1.00000 298 -0.8633 1.00000 299 -0.8512 1.00000 300 -0.8196 1.00000 301 -0.8134 1.00000 302 -0.8002 1.00000 303 -0.7923 1.00000 304 -0.7751 1.00000 305 -0.7493 1.00000 306 -0.7277 1.00000 307 -0.6942 1.00000 308 -0.6809 1.00000 309 -0.6636 1.00000 310 -0.6327 1.00000 311 -0.6152 1.00000 312 -0.6101 1.00000 313 -0.5998 1.00000 314 -0.5636 1.00000 315 -0.5495 1.00000 316 -0.5437 1.00000 317 -0.5125 1.00000 318 -0.5018 1.00000 319 -0.4890 1.00000 320 -0.4810 1.00000 321 -0.4335 1.00000 322 -0.4288 1.00000 323 -0.3995 1.00000 324 -0.3880 1.00000 325 -0.3738 1.00000 326 -0.3660 1.00000 327 -0.3637 1.00000 328 -0.3480 1.00001 329 -0.3459 1.00002 330 -0.3222 1.00026 331 -0.3149 1.00055 332 -0.3037 1.00153 333 -0.3008 1.00196 334 -0.2944 1.00327 335 -0.2843 1.00679 336 -0.2368 1.03256 337 -0.2020 0.81237 338 -0.1773 0.42378 339 -0.1718 0.33395 340 -0.1527 0.08750 341 -0.1214 -0.03542 342 -0.1138 -0.03307 343 -0.1049 -0.02587 344 -0.1017 -0.02289 345 -0.0954 -0.01731 346 -0.0884 -0.01191 347 -0.0698 -0.00340 348 -0.0667 -0.00267 349 0.0499 -0.00000 350 0.0860 -0.00000 351 0.0882 -0.00000 352 0.1201 -0.00000 353 0.1295 -0.00000 354 0.1492 -0.00000 355 0.1638 -0.00000 356 0.1681 -0.00000 357 0.3780 -0.00000 358 0.4712 -0.00000 359 0.4926 -0.00000 360 0.4950 -0.00000 361 0.5873 -0.00000 362 0.6332 -0.00000 363 0.6713 -0.00000 364 0.6781 -0.00000 365 0.7735 -0.00000 366 1.3055 0.00000 367 1.4240 0.00000 368 1.4343 0.00000 369 1.5173 0.00000 370 1.5964 0.00000 371 1.6950 0.00000 372 1.7349 0.00000 373 1.8012 0.00000 374 1.8034 0.00000 375 1.8887 0.00000 376 2.0054 0.00000 377 2.1218 0.00000 378 2.1330 0.00000 379 2.2988 0.00000 380 2.3136 0.00000 381 2.7282 0.00000 382 2.7798 0.00000 383 2.8039 0.00000 384 2.8506 0.00000 385 2.9995 0.00000 386 3.0682 0.00000 387 3.3290 0.00000 388 3.3483 0.00000 389 3.3593 0.00000 390 3.4032 0.00000 391 3.6599 0.00000 392 3.7945 0.00000 393 3.8858 0.00000 394 3.9865 0.00000 395 4.0381 0.00000 396 4.1058 0.00000 397 4.1376 0.00000 398 4.1566 0.00000 399 4.2645 0.00000 400 4.2913 0.00000 401 4.5649 0.00000 402 4.9079 0.00000 403 5.0774 0.00000 404 5.0829 0.00000 405 5.2385 0.00000 406 5.2684 0.00000 407 5.3684 0.00000 408 5.3930 0.00000 409 5.4321 0.00000 410 5.4883 0.00000 411 5.5251 0.00000 412 5.5888 0.00000 413 5.7458 0.00000 414 5.7743 0.00000 415 5.7929 0.00000 416 5.8649 0.00000 417 5.9222 0.00000 418 5.9562 0.00000 419 5.9767 0.00000 420 6.0005 0.00000 421 6.0093 0.00000 422 6.0167 0.00000 423 6.0266 0.00000 424 6.0759 0.00000 425 6.1067 0.00000 426 6.1414 0.00000 427 6.1792 0.00000 428 6.3726 0.00000 429 6.4470 0.00000 430 6.4843 0.00000 431 6.5865 0.00000 432 6.6026 0.00000 433 6.6792 0.00000 434 6.7492 0.00000 435 6.7651 0.00000 436 6.7973 0.00000 437 6.8309 0.00000 438 6.8487 0.00000 439 6.8691 0.00000 440 6.9025 0.00000 441 6.9609 0.00000 442 7.0184 0.00000 443 7.0797 0.00000 444 7.1147 0.00000 445 7.1448 0.00000 446 7.2169 0.00000 447 7.2413 0.00000 448 7.3271 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4969 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7092 1.00000 6 -9.7951 1.00000 7 -9.5337 1.00000 8 -9.3966 1.00000 9 -8.8540 1.00000 10 -8.2520 1.00000 11 -8.2400 1.00000 12 -8.1946 1.00000 13 -7.7095 1.00000 14 -7.5275 1.00000 15 -7.3603 1.00000 16 -7.3498 1.00000 17 -7.2307 1.00000 18 -7.1509 1.00000 19 -7.0684 1.00000 20 -7.0236 1.00000 21 -7.0207 1.00000 22 -7.0107 1.00000 23 -6.9907 1.00000 24 -6.8455 1.00000 25 -6.8334 1.00000 26 -6.7865 1.00000 27 -6.7351 1.00000 28 -6.6765 1.00000 29 -6.6710 1.00000 30 -6.6323 1.00000 31 -6.6088 1.00000 32 -6.6040 1.00000 33 -6.5083 1.00000 34 -6.4959 1.00000 35 -6.4584 1.00000 36 -6.3938 1.00000 37 -6.3912 1.00000 38 -6.3741 1.00000 39 -6.2881 1.00000 40 -6.2730 1.00000 41 -6.2678 1.00000 42 -6.2471 1.00000 43 -6.2371 1.00000 44 -6.1388 1.00000 45 -6.1320 1.00000 46 -6.1249 1.00000 47 -6.0943 1.00000 48 -6.0374 1.00000 49 -6.0311 1.00000 50 -5.9679 1.00000 51 -5.9617 1.00000 52 -5.9422 1.00000 53 -5.9373 1.00000 54 -5.9269 1.00000 55 -5.9186 1.00000 56 -5.8994 1.00000 57 -5.8933 1.00000 58 -5.8741 1.00000 59 -5.8712 1.00000 60 -5.8669 1.00000 61 -5.8639 1.00000 62 -5.8550 1.00000 63 -5.8478 1.00000 64 -5.7883 1.00000 65 -5.7836 1.00000 66 -5.7073 1.00000 67 -5.7019 1.00000 68 -5.6488 1.00000 69 -5.6158 1.00000 70 -5.6092 1.00000 71 -5.5411 1.00000 72 -5.5303 1.00000 73 -5.5258 1.00000 74 -5.5197 1.00000 75 -5.4466 1.00000 76 -5.4427 1.00000 77 -5.4006 1.00000 78 -5.3376 1.00000 79 -5.3330 1.00000 80 -5.2207 1.00000 81 -5.2179 1.00000 82 -5.1889 1.00000 83 -5.1485 1.00000 84 -5.1382 1.00000 85 -5.1104 1.00000 86 -5.0990 1.00000 87 -5.0843 1.00000 88 -5.0057 1.00000 89 -5.0015 1.00000 90 -4.9756 1.00000 91 -4.9718 1.00000 92 -4.9364 1.00000 93 -4.9285 1.00000 94 -4.9164 1.00000 95 -4.9068 1.00000 96 -4.8827 1.00000 97 -4.8141 1.00000 98 -4.8057 1.00000 99 -4.7643 1.00000 100 -4.7434 1.00000 101 -4.7294 1.00000 102 -4.7059 1.00000 103 -4.6930 1.00000 104 -4.6690 1.00000 105 -4.6618 1.00000 106 -4.6459 1.00000 107 -4.6272 1.00000 108 -4.5720 1.00000 109 -4.5479 1.00000 110 -4.5352 1.00000 111 -4.5123 1.00000 112 -4.4927 1.00000 113 -4.4817 1.00000 114 -4.4729 1.00000 115 -4.4260 1.00000 116 -4.4140 1.00000 117 -4.3823 1.00000 118 -4.2938 1.00000 119 -4.2886 1.00000 120 -4.2755 1.00000 121 -4.2527 1.00000 122 -4.2308 1.00000 123 -4.1817 1.00000 124 -4.1732 1.00000 125 -4.1038 1.00000 126 -4.0958 1.00000 127 -4.0926 1.00000 128 -4.0813 1.00000 129 -4.0565 1.00000 130 -4.0436 1.00000 131 -4.0065 1.00000 132 -3.9938 1.00000 133 -3.9801 1.00000 134 -3.9788 1.00000 135 -3.9646 1.00000 136 -3.9388 1.00000 137 -3.9240 1.00000 138 -3.9097 1.00000 139 -3.8879 1.00000 140 -3.8739 1.00000 141 -3.8558 1.00000 142 -3.8525 1.00000 143 -3.8143 1.00000 144 -3.8059 1.00000 145 -3.7950 1.00000 146 -3.7801 1.00000 147 -3.7111 1.00000 148 -3.7038 1.00000 149 -3.6887 1.00000 150 -3.6805 1.00000 151 -3.6721 1.00000 152 -3.6636 1.00000 153 -3.6599 1.00000 154 -3.6413 1.00000 155 -3.6117 1.00000 156 -3.5895 1.00000 157 -3.5758 1.00000 158 -3.5574 1.00000 159 -3.5480 1.00000 160 -3.5213 1.00000 161 -3.5083 1.00000 162 -3.4875 1.00000 163 -3.4796 1.00000 164 -3.4648 1.00000 165 -3.4617 1.00000 166 -3.4522 1.00000 167 -3.4448 1.00000 168 -3.4205 1.00000 169 -3.4159 1.00000 170 -3.4037 1.00000 171 -3.3623 1.00000 172 -3.3573 1.00000 173 -3.3417 1.00000 174 -3.3278 1.00000 175 -3.3202 1.00000 176 -3.3059 1.00000 177 -3.2944 1.00000 178 -3.2861 1.00000 179 -3.2701 1.00000 180 -3.2658 1.00000 181 -3.2639 1.00000 182 -3.2238 1.00000 183 -3.2088 1.00000 184 -3.1888 1.00000 185 -3.1738 1.00000 186 -3.1701 1.00000 187 -3.1475 1.00000 188 -3.1441 1.00000 189 -3.1334 1.00000 190 -3.1230 1.00000 191 -3.1212 1.00000 192 -3.1147 1.00000 193 -3.1102 1.00000 194 -3.0900 1.00000 195 -3.0855 1.00000 196 -3.0783 1.00000 197 -3.0629 1.00000 198 -3.0369 1.00000 199 -3.0111 1.00000 200 -2.9351 1.00000 201 -2.9110 1.00000 202 -2.8976 1.00000 203 -2.8444 1.00000 204 -2.8297 1.00000 205 -2.8235 1.00000 206 -2.8018 1.00000 207 -2.7997 1.00000 208 -2.7757 1.00000 209 -2.7116 1.00000 210 -2.7009 1.00000 211 -2.6893 1.00000 212 -2.6803 1.00000 213 -2.6695 1.00000 214 -2.5681 1.00000 215 -2.5512 1.00000 216 -2.5347 1.00000 217 -2.5263 1.00000 218 -2.5210 1.00000 219 -2.5033 1.00000 220 -2.4791 1.00000 221 -2.4534 1.00000 222 -2.3700 1.00000 223 -2.3654 1.00000 224 -2.3566 1.00000 225 -2.3511 1.00000 226 -2.3472 1.00000 227 -2.3412 1.00000 228 -2.3341 1.00000 229 -2.3266 1.00000 230 -2.3171 1.00000 231 -2.3074 1.00000 232 -2.3006 1.00000 233 -2.2760 1.00000 234 -2.2561 1.00000 235 -2.2474 1.00000 236 -2.2343 1.00000 237 -2.2189 1.00000 238 -2.1523 1.00000 239 -2.1489 1.00000 240 -2.1335 1.00000 241 -2.1314 1.00000 242 -2.0947 1.00000 243 -2.0804 1.00000 244 -2.0662 1.00000 245 -1.9942 1.00000 246 -1.9673 1.00000 247 -1.9433 1.00000 248 -1.9373 1.00000 249 -1.9076 1.00000 250 -1.8982 1.00000 251 -1.8783 1.00000 252 -1.8644 1.00000 253 -1.7915 1.00000 254 -1.7864 1.00000 255 -1.7601 1.00000 256 -1.7551 1.00000 257 -1.6873 1.00000 258 -1.6811 1.00000 259 -1.6022 1.00000 260 -1.5851 1.00000 261 -1.5758 1.00000 262 -1.5576 1.00000 263 -1.5545 1.00000 264 -1.5425 1.00000 265 -1.5399 1.00000 266 -1.4878 1.00000 267 -1.4834 1.00000 268 -1.4046 1.00000 269 -1.4009 1.00000 270 -1.3788 1.00000 271 -1.3767 1.00000 272 -1.3673 1.00000 273 -1.3416 1.00000 274 -1.3241 1.00000 275 -1.3231 1.00000 276 -1.2962 1.00000 277 -1.2905 1.00000 278 -1.2859 1.00000 279 -1.2823 1.00000 280 -1.2735 1.00000 281 -1.2521 1.00000 282 -1.2437 1.00000 283 -1.2293 1.00000 284 -1.2087 1.00000 285 -1.1845 1.00000 286 -1.1792 1.00000 287 -1.1598 1.00000 288 -1.1347 1.00000 289 -1.1213 1.00000 290 -1.0830 1.00000 291 -1.0796 1.00000 292 -1.0406 1.00000 293 -1.0254 1.00000 294 -1.0154 1.00000 295 -1.0115 1.00000 296 -1.0043 1.00000 297 -0.9657 1.00000 298 -0.8635 1.00000 299 -0.8503 1.00000 300 -0.8271 1.00000 301 -0.8129 1.00000 302 -0.7986 1.00000 303 -0.7934 1.00000 304 -0.7608 1.00000 305 -0.7494 1.00000 306 -0.7335 1.00000 307 -0.6930 1.00000 308 -0.6799 1.00000 309 -0.6656 1.00000 310 -0.6308 1.00000 311 -0.6170 1.00000 312 -0.6117 1.00000 313 -0.5956 1.00000 314 -0.5622 1.00000 315 -0.5484 1.00000 316 -0.5452 1.00000 317 -0.5154 1.00000 318 -0.4957 1.00000 319 -0.4923 1.00000 320 -0.4772 1.00000 321 -0.4320 1.00000 322 -0.4278 1.00000 323 -0.4044 1.00000 324 -0.3854 1.00000 325 -0.3724 1.00000 326 -0.3687 1.00000 327 -0.3621 1.00000 328 -0.3485 1.00001 329 -0.3440 1.00002 330 -0.3242 1.00021 331 -0.3126 1.00068 332 -0.3055 1.00131 333 -0.3025 1.00169 334 -0.2961 1.00286 335 -0.2883 1.00517 336 -0.2433 1.03545 337 -0.2078 0.88042 338 -0.1819 0.50137 339 -0.1746 0.37857 340 -0.1531 0.09182 341 -0.1195 -0.03538 342 -0.1133 -0.03274 343 -0.1075 -0.02827 344 -0.1038 -0.02487 345 -0.0990 -0.02048 346 -0.0928 -0.01516 347 -0.0686 -0.00309 348 -0.0668 -0.00270 349 0.0521 -0.00000 350 0.0873 -0.00000 351 0.0901 -0.00000 352 0.1205 -0.00000 353 0.1388 -0.00000 354 0.1546 -0.00000 355 0.1646 -0.00000 356 0.1694 -0.00000 357 0.3739 -0.00000 358 0.4740 -0.00000 359 0.4935 -0.00000 360 0.4949 -0.00000 361 0.5862 -0.00000 362 0.6308 -0.00000 363 0.6694 -0.00000 364 0.6815 -0.00000 365 0.7764 -0.00000 366 1.3097 0.00000 367 1.4243 0.00000 368 1.4338 0.00000 369 1.5148 0.00000 370 1.5970 0.00000 371 1.6926 0.00000 372 1.7511 0.00000 373 1.8019 0.00000 374 1.8028 0.00000 375 1.8920 0.00000 376 1.9912 0.00000 377 2.1216 0.00000 378 2.1317 0.00000 379 2.2992 0.00000 380 2.3137 0.00000 381 2.7378 0.00000 382 2.7795 0.00000 383 2.8068 0.00000 384 2.8286 0.00000 385 3.0051 0.00000 386 3.1108 0.00000 387 3.3073 0.00000 388 3.3492 0.00000 389 3.3523 0.00000 390 3.4067 0.00000 391 3.6531 0.00000 392 3.7685 0.00000 393 3.9012 0.00000 394 3.9914 0.00000 395 4.0203 0.00000 396 4.0983 0.00000 397 4.1433 0.00000 398 4.1851 0.00000 399 4.2601 0.00000 400 4.2926 0.00000 401 4.5821 0.00000 402 4.8580 0.00000 403 5.0751 0.00000 404 5.0825 0.00000 405 5.2330 0.00000 406 5.2988 0.00000 407 5.3812 0.00000 408 5.3983 0.00000 409 5.4286 0.00000 410 5.4900 0.00000 411 5.5144 0.00000 412 5.5912 0.00000 413 5.7237 0.00000 414 5.7680 0.00000 415 5.8080 0.00000 416 5.8719 0.00000 417 5.9125 0.00000 418 5.9598 0.00000 419 5.9926 0.00000 420 6.0081 0.00000 421 6.0176 0.00000 422 6.0316 0.00000 423 6.0366 0.00000 424 6.0681 0.00000 425 6.0930 0.00000 426 6.1386 0.00000 427 6.1910 0.00000 428 6.3798 0.00000 429 6.4546 0.00000 430 6.4855 0.00000 431 6.5198 0.00000 432 6.6171 0.00000 433 6.6722 0.00000 434 6.7186 0.00000 435 6.7564 0.00000 436 6.7915 0.00000 437 6.8166 0.00000 438 6.8378 0.00000 439 6.9067 0.00000 440 6.9315 0.00000 441 6.9817 0.00000 442 7.0282 0.00000 443 7.0666 0.00000 444 7.0998 0.00000 445 7.1262 0.00000 446 7.1698 0.00000 447 7.2562 0.00000 448 7.3223 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4968 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7093 1.00000 6 -9.7957 1.00000 7 -9.5333 1.00000 8 -9.3965 1.00000 9 -8.8546 1.00000 10 -8.2483 1.00000 11 -8.2417 1.00000 12 -8.1952 1.00000 13 -7.7134 1.00000 14 -7.5209 1.00000 15 -7.3580 1.00000 16 -7.3486 1.00000 17 -7.2315 1.00000 18 -7.1489 1.00000 19 -7.0703 1.00000 20 -7.0292 1.00000 21 -7.0230 1.00000 22 -7.0180 1.00000 23 -6.9919 1.00000 24 -6.8530 1.00000 25 -6.8322 1.00000 26 -6.7814 1.00000 27 -6.7330 1.00000 28 -6.6787 1.00000 29 -6.6674 1.00000 30 -6.6314 1.00000 31 -6.6082 1.00000 32 -6.5943 1.00000 33 -6.5115 1.00000 34 -6.4985 1.00000 35 -6.4628 1.00000 36 -6.3939 1.00000 37 -6.3907 1.00000 38 -6.3746 1.00000 39 -6.2820 1.00000 40 -6.2766 1.00000 41 -6.2692 1.00000 42 -6.2518 1.00000 43 -6.2410 1.00000 44 -6.1418 1.00000 45 -6.1361 1.00000 46 -6.1233 1.00000 47 -6.0907 1.00000 48 -6.0367 1.00000 49 -6.0250 1.00000 50 -5.9596 1.00000 51 -5.9557 1.00000 52 -5.9409 1.00000 53 -5.9335 1.00000 54 -5.9249 1.00000 55 -5.9188 1.00000 56 -5.8988 1.00000 57 -5.8919 1.00000 58 -5.8754 1.00000 59 -5.8715 1.00000 60 -5.8679 1.00000 61 -5.8588 1.00000 62 -5.8566 1.00000 63 -5.8440 1.00000 64 -5.7877 1.00000 65 -5.7826 1.00000 66 -5.7075 1.00000 67 -5.7036 1.00000 68 -5.6538 1.00000 69 -5.6200 1.00000 70 -5.6023 1.00000 71 -5.5408 1.00000 72 -5.5269 1.00000 73 -5.5237 1.00000 74 -5.5170 1.00000 75 -5.4521 1.00000 76 -5.4463 1.00000 77 -5.4045 1.00000 78 -5.3321 1.00000 79 -5.3301 1.00000 80 -5.2397 1.00000 81 -5.2174 1.00000 82 -5.1661 1.00000 83 -5.1577 1.00000 84 -5.1456 1.00000 85 -5.1132 1.00000 86 -5.0978 1.00000 87 -5.0781 1.00000 88 -5.0054 1.00000 89 -4.9959 1.00000 90 -4.9796 1.00000 91 -4.9744 1.00000 92 -4.9460 1.00000 93 -4.9305 1.00000 94 -4.9125 1.00000 95 -4.9062 1.00000 96 -4.8753 1.00000 97 -4.8173 1.00000 98 -4.8121 1.00000 99 -4.7692 1.00000 100 -4.7494 1.00000 101 -4.7240 1.00000 102 -4.7030 1.00000 103 -4.6916 1.00000 104 -4.6656 1.00000 105 -4.6624 1.00000 106 -4.6490 1.00000 107 -4.6322 1.00000 108 -4.5718 1.00000 109 -4.5479 1.00000 110 -4.5372 1.00000 111 -4.5154 1.00000 112 -4.4899 1.00000 113 -4.4827 1.00000 114 -4.4637 1.00000 115 -4.4280 1.00000 116 -4.4109 1.00000 117 -4.3845 1.00000 118 -4.2989 1.00000 119 -4.2926 1.00000 120 -4.2720 1.00000 121 -4.2462 1.00000 122 -4.2335 1.00000 123 -4.1746 1.00000 124 -4.1604 1.00000 125 -4.1095 1.00000 126 -4.0945 1.00000 127 -4.0858 1.00000 128 -4.0765 1.00000 129 -4.0576 1.00000 130 -4.0523 1.00000 131 -3.9865 1.00000 132 -3.9829 1.00000 133 -3.9788 1.00000 134 -3.9715 1.00000 135 -3.9621 1.00000 136 -3.9297 1.00000 137 -3.9250 1.00000 138 -3.9090 1.00000 139 -3.8984 1.00000 140 -3.8835 1.00000 141 -3.8681 1.00000 142 -3.8584 1.00000 143 -3.8169 1.00000 144 -3.8077 1.00000 145 -3.8016 1.00000 146 -3.7741 1.00000 147 -3.7142 1.00000 148 -3.7020 1.00000 149 -3.6905 1.00000 150 -3.6783 1.00000 151 -3.6709 1.00000 152 -3.6640 1.00000 153 -3.6581 1.00000 154 -3.6447 1.00000 155 -3.5991 1.00000 156 -3.5885 1.00000 157 -3.5780 1.00000 158 -3.5636 1.00000 159 -3.5588 1.00000 160 -3.5181 1.00000 161 -3.5122 1.00000 162 -3.4892 1.00000 163 -3.4817 1.00000 164 -3.4773 1.00000 165 -3.4700 1.00000 166 -3.4609 1.00000 167 -3.4527 1.00000 168 -3.4394 1.00000 169 -3.4319 1.00000 170 -3.4177 1.00000 171 -3.3657 1.00000 172 -3.3634 1.00000 173 -3.3426 1.00000 174 -3.3372 1.00000 175 -3.3191 1.00000 176 -3.3140 1.00000 177 -3.3053 1.00000 178 -3.2984 1.00000 179 -3.2750 1.00000 180 -3.2731 1.00000 181 -3.2631 1.00000 182 -3.2161 1.00000 183 -3.2085 1.00000 184 -3.1964 1.00000 185 -3.1678 1.00000 186 -3.1576 1.00000 187 -3.1467 1.00000 188 -3.1402 1.00000 189 -3.1244 1.00000 190 -3.1206 1.00000 191 -3.1122 1.00000 192 -3.0930 1.00000 193 -3.0892 1.00000 194 -3.0833 1.00000 195 -3.0795 1.00000 196 -3.0755 1.00000 197 -3.0512 1.00000 198 -3.0267 1.00000 199 -3.0087 1.00000 200 -2.9249 1.00000 201 -2.9113 1.00000 202 -2.9018 1.00000 203 -2.8451 1.00000 204 -2.8288 1.00000 205 -2.8157 1.00000 206 -2.8083 1.00000 207 -2.7964 1.00000 208 -2.7804 1.00000 209 -2.7099 1.00000 210 -2.6975 1.00000 211 -2.6930 1.00000 212 -2.6876 1.00000 213 -2.6806 1.00000 214 -2.5800 1.00000 215 -2.5528 1.00000 216 -2.5327 1.00000 217 -2.5278 1.00000 218 -2.5228 1.00000 219 -2.4855 1.00000 220 -2.4742 1.00000 221 -2.4517 1.00000 222 -2.3682 1.00000 223 -2.3620 1.00000 224 -2.3551 1.00000 225 -2.3526 1.00000 226 -2.3471 1.00000 227 -2.3419 1.00000 228 -2.3340 1.00000 229 -2.3289 1.00000 230 -2.3225 1.00000 231 -2.3107 1.00000 232 -2.3063 1.00000 233 -2.2775 1.00000 234 -2.2413 1.00000 235 -2.2386 1.00000 236 -2.2282 1.00000 237 -2.2186 1.00000 238 -2.1571 1.00000 239 -2.1473 1.00000 240 -2.1422 1.00000 241 -2.1310 1.00000 242 -2.0990 1.00000 243 -2.0771 1.00000 244 -2.0557 1.00000 245 -2.0064 1.00000 246 -1.9726 1.00000 247 -1.9399 1.00000 248 -1.9390 1.00000 249 -1.8937 1.00000 250 -1.8875 1.00000 251 -1.8816 1.00000 252 -1.8648 1.00000 253 -1.7889 1.00000 254 -1.7841 1.00000 255 -1.7609 1.00000 256 -1.7503 1.00000 257 -1.6864 1.00000 258 -1.6803 1.00000 259 -1.5976 1.00000 260 -1.5915 1.00000 261 -1.5870 1.00000 262 -1.5623 1.00000 263 -1.5582 1.00000 264 -1.5402 1.00000 265 -1.5366 1.00000 266 -1.4896 1.00000 267 -1.4828 1.00000 268 -1.4050 1.00000 269 -1.3971 1.00000 270 -1.3860 1.00000 271 -1.3742 1.00000 272 -1.3699 1.00000 273 -1.3596 1.00000 274 -1.3203 1.00000 275 -1.3157 1.00000 276 -1.3007 1.00000 277 -1.2918 1.00000 278 -1.2878 1.00000 279 -1.2787 1.00000 280 -1.2729 1.00000 281 -1.2581 1.00000 282 -1.2379 1.00000 283 -1.2281 1.00000 284 -1.2073 1.00000 285 -1.1836 1.00000 286 -1.1748 1.00000 287 -1.1593 1.00000 288 -1.1358 1.00000 289 -1.1092 1.00000 290 -1.0817 1.00000 291 -1.0778 1.00000 292 -1.0393 1.00000 293 -1.0249 1.00000 294 -1.0172 1.00000 295 -1.0124 1.00000 296 -1.0028 1.00000 297 -0.9717 1.00000 298 -0.8630 1.00000 299 -0.8491 1.00000 300 -0.8229 1.00000 301 -0.8157 1.00000 302 -0.8037 1.00000 303 -0.7984 1.00000 304 -0.7745 1.00000 305 -0.7523 1.00000 306 -0.7294 1.00000 307 -0.6937 1.00000 308 -0.6814 1.00000 309 -0.6614 1.00000 310 -0.6399 1.00000 311 -0.6142 1.00000 312 -0.6133 1.00000 313 -0.5934 1.00000 314 -0.5631 1.00000 315 -0.5497 1.00000 316 -0.5439 1.00000 317 -0.5096 1.00000 318 -0.4995 1.00000 319 -0.4925 1.00000 320 -0.4798 1.00000 321 -0.4340 1.00000 322 -0.4296 1.00000 323 -0.3971 1.00000 324 -0.3942 1.00000 325 -0.3788 1.00000 326 -0.3726 1.00000 327 -0.3657 1.00000 328 -0.3490 1.00001 329 -0.3437 1.00002 330 -0.3194 1.00035 331 -0.3149 1.00054 332 -0.3031 1.00161 333 -0.3008 1.00195 334 -0.2879 1.00532 335 -0.2847 1.00662 336 -0.2300 1.02084 337 -0.1908 0.64869 338 -0.1732 0.35556 339 -0.1627 0.20007 340 -0.1488 0.05473 341 -0.1165 -0.03453 342 -0.1089 -0.02946 343 -0.1008 -0.02212 344 -0.0995 -0.02087 345 -0.0941 -0.01624 346 -0.0852 -0.00986 347 -0.0686 -0.00309 348 -0.0669 -0.00271 349 0.0566 -0.00000 350 0.0842 -0.00000 351 0.0873 -0.00000 352 0.1126 -0.00000 353 0.1292 -0.00000 354 0.1435 -0.00000 355 0.1602 -0.00000 356 0.1645 -0.00000 357 0.3770 -0.00000 358 0.4754 -0.00000 359 0.4916 -0.00000 360 0.4948 -0.00000 361 0.5691 -0.00000 362 0.6344 -0.00000 363 0.6682 -0.00000 364 0.6790 -0.00000 365 0.7798 -0.00000 366 1.3026 0.00000 367 1.4304 0.00000 368 1.4394 0.00000 369 1.5137 0.00000 370 1.5786 0.00000 371 1.6868 0.00000 372 1.7538 0.00000 373 1.8009 0.00000 374 1.8048 0.00000 375 1.8876 0.00000 376 2.0117 0.00000 377 2.1199 0.00000 378 2.1296 0.00000 379 2.3000 0.00000 380 2.3133 0.00000 381 2.7204 0.00000 382 2.7842 0.00000 383 2.8070 0.00000 384 2.8429 0.00000 385 2.9953 0.00000 386 3.0751 0.00000 387 3.3467 0.00000 388 3.3497 0.00000 389 3.3639 0.00000 390 3.3918 0.00000 391 3.6124 0.00000 392 3.8315 0.00000 393 3.9128 0.00000 394 3.9548 0.00000 395 4.0078 0.00000 396 4.0897 0.00000 397 4.1272 0.00000 398 4.1392 0.00000 399 4.2670 0.00000 400 4.3028 0.00000 401 4.6321 0.00000 402 4.8603 0.00000 403 5.0767 0.00000 404 5.0831 0.00000 405 5.2522 0.00000 406 5.2822 0.00000 407 5.3840 0.00000 408 5.3908 0.00000 409 5.4263 0.00000 410 5.4693 0.00000 411 5.5253 0.00000 412 5.6144 0.00000 413 5.7299 0.00000 414 5.7603 0.00000 415 5.7970 0.00000 416 5.8646 0.00000 417 5.9107 0.00000 418 5.9567 0.00000 419 5.9893 0.00000 420 6.0053 0.00000 421 6.0162 0.00000 422 6.0232 0.00000 423 6.0381 0.00000 424 6.0590 0.00000 425 6.1027 0.00000 426 6.1480 0.00000 427 6.1848 0.00000 428 6.3787 0.00000 429 6.4575 0.00000 430 6.4780 0.00000 431 6.5638 0.00000 432 6.6214 0.00000 433 6.6776 0.00000 434 6.7474 0.00000 435 6.7537 0.00000 436 6.7985 0.00000 437 6.8072 0.00000 438 6.8459 0.00000 439 6.8771 0.00000 440 6.9334 0.00000 441 6.9523 0.00000 442 7.0156 0.00000 443 7.0392 0.00000 444 7.1076 0.00000 445 7.1286 0.00000 446 7.1598 0.00000 447 7.2365 0.00000 448 7.3180 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4969 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7093 1.00000 6 -9.7953 1.00000 7 -9.3972 1.00000 8 -9.0771 1.00000 9 -9.0672 1.00000 10 -9.0621 1.00000 11 -7.8475 1.00000 12 -7.7418 1.00000 13 -7.7303 1.00000 14 -7.5992 1.00000 15 -7.3808 1.00000 16 -7.3668 1.00000 17 -7.3635 1.00000 18 -7.1123 1.00000 19 -6.9327 1.00000 20 -6.8983 1.00000 21 -6.8950 1.00000 22 -6.8930 1.00000 23 -6.8888 1.00000 24 -6.8849 1.00000 25 -6.7842 1.00000 26 -6.6296 1.00000 27 -6.6206 1.00000 28 -6.6041 1.00000 29 -6.5977 1.00000 30 -6.5906 1.00000 31 -6.5744 1.00000 32 -6.5373 1.00000 33 -6.5346 1.00000 34 -6.5304 1.00000 35 -6.5276 1.00000 36 -6.5208 1.00000 37 -6.5099 1.00000 38 -6.3942 1.00000 39 -6.3883 1.00000 40 -6.3861 1.00000 41 -6.3783 1.00000 42 -6.3742 1.00000 43 -6.3447 1.00000 44 -6.3302 1.00000 45 -6.3258 1.00000 46 -6.2955 1.00000 47 -6.0938 1.00000 48 -6.0868 1.00000 49 -6.0835 1.00000 50 -6.0790 1.00000 51 -6.0753 1.00000 52 -6.0735 1.00000 53 -5.9644 1.00000 54 -5.9611 1.00000 55 -5.9516 1.00000 56 -5.9041 1.00000 57 -5.9020 1.00000 58 -5.8954 1.00000 59 -5.8944 1.00000 60 -5.8917 1.00000 61 -5.8688 1.00000 62 -5.6123 1.00000 63 -5.6063 1.00000 64 -5.6025 1.00000 65 -5.5968 1.00000 66 -5.5943 1.00000 67 -5.5930 1.00000 68 -5.5902 1.00000 69 -5.5858 1.00000 70 -5.5669 1.00000 71 -5.5542 1.00000 72 -5.5452 1.00000 73 -5.5408 1.00000 74 -5.4702 1.00000 75 -5.4592 1.00000 76 -5.4493 1.00000 77 -5.4372 1.00000 78 -5.4353 1.00000 79 -5.4329 1.00000 80 -5.4036 1.00000 81 -5.3346 1.00000 82 -5.3265 1.00000 83 -5.3146 1.00000 84 -5.1795 1.00000 85 -5.1093 1.00000 86 -5.0977 1.00000 87 -5.0828 1.00000 88 -5.0208 1.00000 89 -4.9801 1.00000 90 -4.9743 1.00000 91 -4.9698 1.00000 92 -4.9673 1.00000 93 -4.9638 1.00000 94 -4.9554 1.00000 95 -4.9492 1.00000 96 -4.9439 1.00000 97 -4.9290 1.00000 98 -4.9269 1.00000 99 -4.8381 1.00000 100 -4.8251 1.00000 101 -4.8230 1.00000 102 -4.7365 1.00000 103 -4.6755 1.00000 104 -4.6426 1.00000 105 -4.6359 1.00000 106 -4.6273 1.00000 107 -4.6171 1.00000 108 -4.6066 1.00000 109 -4.5994 1.00000 110 -4.5401 1.00000 111 -4.4723 1.00000 112 -4.4686 1.00000 113 -4.4283 1.00000 114 -4.3536 1.00000 115 -4.3496 1.00000 116 -4.3373 1.00000 117 -4.2566 1.00000 118 -4.2537 1.00000 119 -4.2487 1.00000 120 -4.2460 1.00000 121 -4.2439 1.00000 122 -4.2414 1.00000 123 -4.2369 1.00000 124 -4.2353 1.00000 125 -4.2319 1.00000 126 -4.2281 1.00000 127 -4.2243 1.00000 128 -4.1945 1.00000 129 -3.9816 1.00000 130 -3.9646 1.00000 131 -3.9556 1.00000 132 -3.9329 1.00000 133 -3.9242 1.00000 134 -3.9188 1.00000 135 -3.9160 1.00000 136 -3.9091 1.00000 137 -3.8996 1.00000 138 -3.8740 1.00000 139 -3.8525 1.00000 140 -3.8084 1.00000 141 -3.7916 1.00000 142 -3.7796 1.00000 143 -3.7690 1.00000 144 -3.7682 1.00000 145 -3.7595 1.00000 146 -3.7482 1.00000 147 -3.7215 1.00000 148 -3.6807 1.00000 149 -3.6774 1.00000 150 -3.6751 1.00000 151 -3.6694 1.00000 152 -3.6677 1.00000 153 -3.6592 1.00000 154 -3.6506 1.00000 155 -3.6436 1.00000 156 -3.6357 1.00000 157 -3.6076 1.00000 158 -3.6025 1.00000 159 -3.5927 1.00000 160 -3.5846 1.00000 161 -3.5802 1.00000 162 -3.5669 1.00000 163 -3.5313 1.00000 164 -3.5221 1.00000 165 -3.5014 1.00000 166 -3.4686 1.00000 167 -3.4642 1.00000 168 -3.4232 1.00000 169 -3.3862 1.00000 170 -3.3832 1.00000 171 -3.3802 1.00000 172 -3.3756 1.00000 173 -3.3699 1.00000 174 -3.3664 1.00000 175 -3.3641 1.00000 176 -3.3618 1.00000 177 -3.3498 1.00000 178 -3.3352 1.00000 179 -3.3303 1.00000 180 -3.3195 1.00000 181 -3.2900 1.00000 182 -3.2870 1.00000 183 -3.2807 1.00000 184 -3.2466 1.00000 185 -3.2370 1.00000 186 -3.2267 1.00000 187 -3.2100 1.00000 188 -3.2056 1.00000 189 -3.1950 1.00000 190 -3.1697 1.00000 191 -3.1338 1.00000 192 -3.0957 1.00000 193 -3.0626 1.00000 194 -3.0605 1.00000 195 -3.0562 1.00000 196 -3.0404 1.00000 197 -2.9599 1.00000 198 -2.9556 1.00000 199 -2.9414 1.00000 200 -2.9357 1.00000 201 -2.9276 1.00000 202 -2.9133 1.00000 203 -2.8786 1.00000 204 -2.8703 1.00000 205 -2.8463 1.00000 206 -2.7981 1.00000 207 -2.7659 1.00000 208 -2.7595 1.00000 209 -2.6682 1.00000 210 -2.6496 1.00000 211 -2.6455 1.00000 212 -2.5613 1.00000 213 -2.5005 1.00000 214 -2.4003 1.00000 215 -2.3882 1.00000 216 -2.3566 1.00000 217 -2.3186 1.00000 218 -2.3125 1.00000 219 -2.3068 1.00000 220 -2.3033 1.00000 221 -2.2986 1.00000 222 -2.2915 1.00000 223 -2.2730 1.00000 224 -2.2636 1.00000 225 -2.2577 1.00000 226 -2.2161 1.00000 227 -2.2102 1.00000 228 -2.2005 1.00000 229 -2.1897 1.00000 230 -2.1687 1.00000 231 -2.1652 1.00000 232 -2.1557 1.00000 233 -2.1520 1.00000 234 -2.1457 1.00000 235 -2.1390 1.00000 236 -2.1263 1.00000 237 -2.1142 1.00000 238 -2.1088 1.00000 239 -2.0485 1.00000 240 -2.0392 1.00000 241 -2.0293 1.00000 242 -2.0181 1.00000 243 -2.0130 1.00000 244 -2.0053 1.00000 245 -1.9891 1.00000 246 -1.9673 1.00000 247 -1.9074 1.00000 248 -1.8971 1.00000 249 -1.8912 1.00000 250 -1.8820 1.00000 251 -1.8764 1.00000 252 -1.8703 1.00000 253 -1.8609 1.00000 254 -1.8559 1.00000 255 -1.8445 1.00000 256 -1.8315 1.00000 257 -1.8216 1.00000 258 -1.8008 1.00000 259 -1.7821 1.00000 260 -1.7778 1.00000 261 -1.7693 1.00000 262 -1.5614 1.00000 263 -1.5422 1.00000 264 -1.5024 1.00000 265 -1.4442 1.00000 266 -1.4401 1.00000 267 -1.4349 1.00000 268 -1.3916 1.00000 269 -1.3854 1.00000 270 -1.3772 1.00000 271 -1.3738 1.00000 272 -1.3706 1.00000 273 -1.3469 1.00000 274 -1.2835 1.00000 275 -1.2789 1.00000 276 -1.2568 1.00000 277 -1.1792 1.00000 278 -1.1730 1.00000 279 -1.1667 1.00000 280 -1.1624 1.00000 281 -1.1572 1.00000 282 -1.1560 1.00000 283 -1.1419 1.00000 284 -1.1346 1.00000 285 -1.1101 1.00000 286 -1.0509 1.00000 287 -1.0298 1.00000 288 -1.0182 1.00000 289 -1.0132 1.00000 290 -1.0094 1.00000 291 -1.0055 1.00000 292 -0.9995 1.00000 293 -0.9946 1.00000 294 -0.9923 1.00000 295 -0.9889 1.00000 296 -0.9836 1.00000 297 -0.9663 1.00000 298 -0.9569 1.00000 299 -0.9530 1.00000 300 -0.9448 1.00000 301 -0.9016 1.00000 302 -0.8940 1.00000 303 -0.8661 1.00000 304 -0.7905 1.00000 305 -0.7216 1.00000 306 -0.7158 1.00000 307 -0.7029 1.00000 308 -0.6943 1.00000 309 -0.6906 1.00000 310 -0.6500 1.00000 311 -0.5959 1.00000 312 -0.5935 1.00000 313 -0.5845 1.00000 314 -0.5303 1.00000 315 -0.5231 1.00000 316 -0.5136 1.00000 317 -0.5122 1.00000 318 -0.5068 1.00000 319 -0.4929 1.00000 320 -0.4835 1.00000 321 -0.4753 1.00000 322 -0.4680 1.00000 323 -0.4288 1.00000 324 -0.4219 1.00000 325 -0.4150 1.00000 326 -0.4120 1.00000 327 -0.4025 1.00000 328 -0.3934 1.00000 329 -0.3794 1.00000 330 -0.3697 1.00000 331 -0.3615 1.00000 332 -0.3565 1.00000 333 -0.3530 1.00001 334 -0.3480 1.00001 335 -0.3453 1.00002 336 -0.3439 1.00002 337 -0.3385 1.00004 338 -0.3379 1.00005 339 -0.3324 1.00009 340 -0.3203 1.00032 341 -0.3047 1.00140 342 -0.3001 1.00206 343 -0.1781 0.43622 344 -0.0826 -0.00840 345 -0.0721 -0.00406 346 -0.0681 -0.00298 347 -0.0624 -0.00187 348 -0.0536 -0.00086 349 -0.0369 -0.00016 350 -0.0184 -0.00002 351 -0.0133 -0.00001 352 0.0209 -0.00000 353 0.2585 -0.00000 354 0.2644 -0.00000 355 0.2800 -0.00000 356 0.2840 -0.00000 357 0.2854 -0.00000 358 0.2911 -0.00000 359 0.4891 -0.00000 360 0.4957 -0.00000 361 0.5057 -0.00000 362 0.5094 -0.00000 363 0.5135 -0.00000 364 0.5152 -0.00000 365 0.6056 -0.00000 366 0.6214 -0.00000 367 0.6917 -0.00000 368 1.0310 -0.00000 369 1.0412 -0.00000 370 1.1610 0.00000 371 1.4919 0.00000 372 1.5263 0.00000 373 1.5474 0.00000 374 1.5521 0.00000 375 1.5628 0.00000 376 1.7217 0.00000 377 2.5580 0.00000 378 2.5787 0.00000 379 2.6458 0.00000 380 2.6902 0.00000 381 2.7090 0.00000 382 2.8523 0.00000 383 3.1127 0.00000 384 3.1210 0.00000 385 3.1271 0.00000 386 3.5088 0.00000 387 3.5903 0.00000 388 3.5990 0.00000 389 3.6204 0.00000 390 3.7841 0.00000 391 3.8122 0.00000 392 3.8243 0.00000 393 3.8481 0.00000 394 3.9306 0.00000 395 3.9990 0.00000 396 4.0586 0.00000 397 4.0800 0.00000 398 4.0982 0.00000 399 4.4538 0.00000 400 4.4652 0.00000 401 4.4857 0.00000 402 4.5577 0.00000 403 4.7339 0.00000 404 4.7625 0.00000 405 4.7747 0.00000 406 4.9114 0.00000 407 5.3060 0.00000 408 5.3800 0.00000 409 5.4211 0.00000 410 5.4895 0.00000 411 5.5376 0.00000 412 5.5998 0.00000 413 5.7035 0.00000 414 5.7434 0.00000 415 5.7655 0.00000 416 5.8419 0.00000 417 5.8825 0.00000 418 5.9169 0.00000 419 5.9612 0.00000 420 6.0271 0.00000 421 6.0500 0.00000 422 6.1058 0.00000 423 6.1841 0.00000 424 6.3593 0.00000 425 6.3817 0.00000 426 6.4028 0.00000 427 6.4243 0.00000 428 6.4607 0.00000 429 6.4815 0.00000 430 6.5037 0.00000 431 6.5182 0.00000 432 6.5870 0.00000 433 6.6453 0.00000 434 6.6590 0.00000 435 6.6673 0.00000 436 6.6989 0.00000 437 6.8064 0.00000 438 6.8988 0.00000 439 6.9593 0.00000 440 6.9846 0.00000 441 7.0256 0.00000 442 7.0517 0.00000 443 7.2570 0.00000 444 7.3337 0.00000 445 7.4173 0.00000 446 7.4833 0.00000 447 7.5236 0.00000 448 7.6813 0.00000 Fermi energy: -0.1818529816 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4970 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7092 1.00000 6 -9.7997 1.00000 7 -9.7724 1.00000 8 -9.3969 1.00000 9 -8.4346 1.00000 10 -7.9617 1.00000 11 -7.9393 1.00000 12 -7.9389 1.00000 13 -7.9348 1.00000 14 -7.9313 1.00000 15 -7.9279 1.00000 16 -7.6874 1.00000 17 -7.3028 1.00000 18 -7.2526 1.00000 19 -7.1558 1.00000 20 -7.0083 1.00000 21 -7.0058 1.00000 22 -7.0015 1.00000 23 -6.9430 1.00000 24 -6.8653 1.00000 25 -6.8633 1.00000 26 -6.8611 1.00000 27 -6.8537 1.00000 28 -6.8502 1.00000 29 -6.8480 1.00000 30 -6.8428 1.00000 31 -6.8373 1.00000 32 -6.6186 1.00000 33 -6.4012 1.00000 34 -6.3973 1.00000 35 -6.3820 1.00000 36 -6.1152 1.00000 37 -6.1124 1.00000 38 -6.1050 1.00000 39 -6.0991 1.00000 40 -6.0968 1.00000 41 -6.0959 1.00000 42 -6.0942 1.00000 43 -6.0939 1.00000 44 -6.0897 1.00000 45 -6.0878 1.00000 46 -6.0851 1.00000 47 -6.0836 1.00000 48 -6.0795 1.00000 49 -6.0769 1.00000 50 -6.0716 1.00000 51 -6.0044 1.00000 52 -6.0008 1.00000 53 -5.9969 1.00000 54 -5.9382 1.00000 55 -5.9353 1.00000 56 -5.9271 1.00000 57 -5.9267 1.00000 58 -5.9230 1.00000 59 -5.9136 1.00000 60 -5.7554 1.00000 61 -5.7498 1.00000 62 -5.7482 1.00000 63 -5.7405 1.00000 64 -5.7318 1.00000 65 -5.7175 1.00000 66 -5.6182 1.00000 67 -5.6135 1.00000 68 -5.6118 1.00000 69 -5.6086 1.00000 70 -5.6050 1.00000 71 -5.6014 1.00000 72 -5.4414 1.00000 73 -5.2787 1.00000 74 -5.2659 1.00000 75 -5.2648 1.00000 76 -5.2626 1.00000 77 -5.2596 1.00000 78 -5.2512 1.00000 79 -5.2199 1.00000 80 -5.1772 1.00000 81 -5.1673 1.00000 82 -5.1460 1.00000 83 -5.1094 1.00000 84 -5.1068 1.00000 85 -5.1028 1.00000 86 -5.0951 1.00000 87 -5.0939 1.00000 88 -5.0788 1.00000 89 -5.0667 1.00000 90 -5.0629 1.00000 91 -5.0604 1.00000 92 -5.0603 1.00000 93 -5.0536 1.00000 94 -5.0484 1.00000 95 -4.7597 1.00000 96 -4.6687 1.00000 97 -4.6579 1.00000 98 -4.6565 1.00000 99 -4.6476 1.00000 100 -4.6415 1.00000 101 -4.6218 1.00000 102 -4.6029 1.00000 103 -4.6017 1.00000 104 -4.6000 1.00000 105 -4.5956 1.00000 106 -4.5914 1.00000 107 -4.5900 1.00000 108 -4.5890 1.00000 109 -4.5838 1.00000 110 -4.5835 1.00000 111 -4.5791 1.00000 112 -4.5692 1.00000 113 -4.5150 1.00000 114 -4.4595 1.00000 115 -4.4573 1.00000 116 -4.4561 1.00000 117 -4.4538 1.00000 118 -4.4484 1.00000 119 -4.3676 1.00000 120 -4.1822 1.00000 121 -4.1801 1.00000 122 -4.1766 1.00000 123 -4.1687 1.00000 124 -4.1652 1.00000 125 -4.1623 1.00000 126 -4.1595 1.00000 127 -4.1566 1.00000 128 -4.1415 1.00000 129 -4.0928 1.00000 130 -4.0863 1.00000 131 -4.0727 1.00000 132 -4.0410 1.00000 133 -4.0206 1.00000 134 -4.0125 1.00000 135 -4.0093 1.00000 136 -4.0043 1.00000 137 -4.0026 1.00000 138 -3.9877 1.00000 139 -3.8862 1.00000 140 -3.8781 1.00000 141 -3.8704 1.00000 142 -3.8678 1.00000 143 -3.8644 1.00000 144 -3.8580 1.00000 145 -3.8417 1.00000 146 -3.8388 1.00000 147 -3.8338 1.00000 148 -3.7769 1.00000 149 -3.7300 1.00000 150 -3.7276 1.00000 151 -3.7073 1.00000 152 -3.6417 1.00000 153 -3.6401 1.00000 154 -3.6359 1.00000 155 -3.6326 1.00000 156 -3.6254 1.00000 157 -3.6060 1.00000 158 -3.5354 1.00000 159 -3.5250 1.00000 160 -3.5221 1.00000 161 -3.3990 1.00000 162 -3.3896 1.00000 163 -3.3833 1.00000 164 -3.3794 1.00000 165 -3.3740 1.00000 166 -3.3721 1.00000 167 -3.3065 1.00000 168 -3.2879 1.00000 169 -3.2870 1.00000 170 -3.2841 1.00000 171 -3.2723 1.00000 172 -3.2691 1.00000 173 -3.2612 1.00000 174 -3.2582 1.00000 175 -3.2138 1.00000 176 -3.2096 1.00000 177 -3.2074 1.00000 178 -3.1958 1.00000 179 -3.1870 1.00000 180 -3.1868 1.00000 181 -3.1843 1.00000 182 -3.1808 1.00000 183 -3.1798 1.00000 184 -3.1782 1.00000 185 -3.1735 1.00000 186 -3.1722 1.00000 187 -3.1705 1.00000 188 -3.1680 1.00000 189 -3.1636 1.00000 190 -3.1586 1.00000 191 -3.1545 1.00000 192 -3.1478 1.00000 193 -3.1437 1.00000 194 -3.1398 1.00000 195 -3.0601 1.00000 196 -3.0551 1.00000 197 -3.0467 1.00000 198 -3.0406 1.00000 199 -3.0373 1.00000 200 -3.0311 1.00000 201 -3.0057 1.00000 202 -2.9981 1.00000 203 -2.9895 1.00000 204 -2.9856 1.00000 205 -2.9764 1.00000 206 -2.9510 1.00000 207 -2.9260 1.00000 208 -2.8915 1.00000 209 -2.8848 1.00000 210 -2.8812 1.00000 211 -2.8684 1.00000 212 -2.8639 1.00000 213 -2.8548 1.00000 214 -2.8476 1.00000 215 -2.8154 1.00000 216 -2.7872 1.00000 217 -2.5377 1.00000 218 -2.4797 1.00000 219 -2.4721 1.00000 220 -2.4702 1.00000 221 -2.4664 1.00000 222 -2.4595 1.00000 223 -2.4579 1.00000 224 -2.4384 1.00000 225 -2.4159 1.00000 226 -2.4134 1.00000 227 -2.4089 1.00000 228 -2.4063 1.00000 229 -2.4002 1.00000 230 -2.3892 1.00000 231 -2.3554 1.00000 232 -2.3513 1.00000 233 -2.3439 1.00000 234 -2.2900 1.00000 235 -2.2788 1.00000 236 -2.2495 1.00000 237 -2.2132 1.00000 238 -2.2113 1.00000 239 -2.1986 1.00000 240 -2.1959 1.00000 241 -2.1927 1.00000 242 -2.1796 1.00000 243 -2.1246 1.00000 244 -2.1169 1.00000 245 -2.1150 1.00000 246 -2.1106 1.00000 247 -2.0614 1.00000 248 -2.0193 1.00000 249 -1.8408 1.00000 250 -1.8360 1.00000 251 -1.8336 1.00000 252 -1.8058 1.00000 253 -1.8046 1.00000 254 -1.8028 1.00000 255 -1.7709 1.00000 256 -1.7621 1.00000 257 -1.7529 1.00000 258 -1.7414 1.00000 259 -1.7382 1.00000 260 -1.7302 1.00000 261 -1.7274 1.00000 262 -1.7231 1.00000 263 -1.7027 1.00000 264 -1.6956 1.00000 265 -1.6938 1.00000 266 -1.6909 1.00000 267 -1.6872 1.00000 268 -1.6848 1.00000 269 -1.5389 1.00000 270 -1.5346 1.00000 271 -1.5331 1.00000 272 -1.5172 1.00000 273 -1.5039 1.00000 274 -1.5006 1.00000 275 -1.4776 1.00000 276 -1.4640 1.00000 277 -1.4587 1.00000 278 -1.4504 1.00000 279 -1.4352 1.00000 280 -1.4256 1.00000 281 -1.4070 1.00000 282 -1.4049 1.00000 283 -1.4010 1.00000 284 -1.3933 1.00000 285 -1.3862 1.00000 286 -1.3739 1.00000 287 -1.3609 1.00000 288 -1.2565 1.00000 289 -1.2546 1.00000 290 -1.2418 1.00000 291 -1.2383 1.00000 292 -1.2329 1.00000 293 -1.2270 1.00000 294 -1.2141 1.00000 295 -1.1364 1.00000 296 -1.1361 1.00000 297 -1.1231 1.00000 298 -0.9690 1.00000 299 -0.9326 1.00000 300 -0.9144 1.00000 301 -0.7470 1.00000 302 -0.7407 1.00000 303 -0.7185 1.00000 304 -0.7143 1.00000 305 -0.7132 1.00000 306 -0.7068 1.00000 307 -0.6606 1.00000 308 -0.6540 1.00000 309 -0.6036 1.00000 310 -0.5449 1.00000 311 -0.5260 1.00000 312 -0.5211 1.00000 313 -0.5183 1.00000 314 -0.5055 1.00000 315 -0.4476 1.00000 316 -0.4036 1.00000 317 -0.3996 1.00000 318 -0.3407 1.00003 319 -0.3229 1.00025 320 -0.3180 1.00040 321 -0.3128 1.00067 322 -0.2218 0.98992 323 -0.1992 0.77555 324 -0.1671 0.26125 325 -0.1628 0.20166 326 -0.1558 0.11904 327 -0.1461 0.03506 328 -0.1459 0.03396 329 -0.1440 0.02166 330 -0.1400 0.00119 331 -0.1372 -0.01007 332 -0.1311 -0.02671 333 -0.1278 -0.03164 334 -0.1256 -0.03374 335 -0.1046 -0.02556 336 -0.0800 -0.00710 337 -0.0772 -0.00586 338 -0.0726 -0.00422 339 0.0489 -0.00000 340 0.0617 -0.00000 341 0.0833 -0.00000 342 0.0894 -0.00000 343 0.0928 -0.00000 344 0.0968 -0.00000 345 0.0982 -0.00000 346 0.1038 -0.00000 347 0.1107 -0.00000 348 0.1117 -0.00000 349 0.1181 -0.00000 350 0.1215 -0.00000 351 0.1259 -0.00000 352 0.1282 -0.00000 353 0.2696 -0.00000 354 0.3835 -0.00000 355 0.3844 -0.00000 356 0.4019 -0.00000 357 0.4326 -0.00000 358 0.4341 -0.00000 359 0.4341 -0.00000 360 0.5662 -0.00000 361 0.7465 -0.00000 362 0.7810 -0.00000 363 0.8335 -0.00000 364 1.8810 0.00000 365 1.8836 0.00000 366 1.8861 0.00000 367 1.8882 0.00000 368 1.8890 0.00000 369 1.8896 0.00000 370 2.0782 0.00000 371 2.1290 0.00000 372 2.1781 0.00000 373 2.1946 0.00000 374 2.1991 0.00000 375 2.2100 0.00000 376 2.2238 0.00000 377 2.2328 0.00000 378 2.3400 0.00000 379 2.4000 0.00000 380 2.4074 0.00000 381 2.4156 0.00000 382 2.4216 0.00000 383 2.4252 0.00000 384 2.4847 0.00000 385 2.5471 0.00000 386 2.5536 0.00000 387 2.5923 0.00000 388 2.8885 0.00000 389 2.8939 0.00000 390 2.9017 0.00000 391 3.3826 0.00000 392 3.4967 0.00000 393 3.5150 0.00000 394 3.5269 0.00000 395 3.5462 0.00000 396 3.6187 0.00000 397 3.8443 0.00000 398 4.2907 0.00000 399 4.3758 0.00000 400 4.4838 0.00000 401 4.5239 0.00000 402 4.5426 0.00000 403 4.5887 0.00000 404 4.7779 0.00000 405 4.7965 0.00000 406 5.2426 0.00000 407 5.3206 0.00000 408 5.3458 0.00000 409 5.3609 0.00000 410 5.3981 0.00000 411 5.4204 0.00000 412 5.4428 0.00000 413 5.5529 0.00000 414 5.7253 0.00000 415 5.8014 0.00000 416 5.8462 0.00000 417 5.8715 0.00000 418 5.8953 0.00000 419 5.9392 0.00000 420 5.9538 0.00000 421 6.0622 0.00000 422 6.2932 0.00000 423 6.3481 0.00000 424 6.3807 0.00000 425 6.4016 0.00000 426 6.4198 0.00000 427 6.4623 0.00000 428 6.4742 0.00000 429 6.5408 0.00000 430 6.6884 0.00000 431 6.7745 0.00000 432 6.8110 0.00000 433 6.8275 0.00000 434 6.9217 0.00000 435 6.9859 0.00000 436 7.0461 0.00000 437 7.0567 0.00000 438 7.1887 0.00000 439 7.2382 0.00000 440 7.2878 0.00000 441 7.3111 0.00000 442 7.3665 0.00000 443 7.4481 0.00000 444 7.4872 0.00000 445 7.5114 0.00000 446 7.5356 0.00000 447 8.6952 0.00000 448 8.7961 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4968 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7092 1.00000 6 -9.7954 1.00000 7 -9.5331 1.00000 8 -9.3966 1.00000 9 -8.8542 1.00000 10 -8.2531 1.00000 11 -8.2395 1.00000 12 -8.1934 1.00000 13 -7.7059 1.00000 14 -7.5385 1.00000 15 -7.3593 1.00000 16 -7.3496 1.00000 17 -7.2288 1.00000 18 -7.1249 1.00000 19 -7.0617 1.00000 20 -7.0309 1.00000 21 -7.0219 1.00000 22 -7.0126 1.00000 23 -7.0092 1.00000 24 -6.8538 1.00000 25 -6.8343 1.00000 26 -6.7841 1.00000 27 -6.7372 1.00000 28 -6.6769 1.00000 29 -6.6695 1.00000 30 -6.6302 1.00000 31 -6.6094 1.00000 32 -6.5952 1.00000 33 -6.5110 1.00000 34 -6.4993 1.00000 35 -6.4587 1.00000 36 -6.3952 1.00000 37 -6.3894 1.00000 38 -6.3723 1.00000 39 -6.2817 1.00000 40 -6.2751 1.00000 41 -6.2681 1.00000 42 -6.2500 1.00000 43 -6.2399 1.00000 44 -6.1427 1.00000 45 -6.1342 1.00000 46 -6.1202 1.00000 47 -6.0855 1.00000 48 -6.0365 1.00000 49 -6.0303 1.00000 50 -5.9615 1.00000 51 -5.9598 1.00000 52 -5.9415 1.00000 53 -5.9353 1.00000 54 -5.9265 1.00000 55 -5.9207 1.00000 56 -5.8992 1.00000 57 -5.8872 1.00000 58 -5.8758 1.00000 59 -5.8726 1.00000 60 -5.8669 1.00000 61 -5.8604 1.00000 62 -5.8570 1.00000 63 -5.8464 1.00000 64 -5.7884 1.00000 65 -5.7832 1.00000 66 -5.7092 1.00000 67 -5.7026 1.00000 68 -5.6537 1.00000 69 -5.6175 1.00000 70 -5.6087 1.00000 71 -5.5386 1.00000 72 -5.5321 1.00000 73 -5.5250 1.00000 74 -5.5203 1.00000 75 -5.4479 1.00000 76 -5.4442 1.00000 77 -5.3986 1.00000 78 -5.3365 1.00000 79 -5.3300 1.00000 80 -5.2292 1.00000 81 -5.2197 1.00000 82 -5.1873 1.00000 83 -5.1553 1.00000 84 -5.1423 1.00000 85 -5.1124 1.00000 86 -5.0972 1.00000 87 -5.0771 1.00000 88 -5.0051 1.00000 89 -4.9975 1.00000 90 -4.9821 1.00000 91 -4.9747 1.00000 92 -4.9450 1.00000 93 -4.9267 1.00000 94 -4.9124 1.00000 95 -4.9045 1.00000 96 -4.8685 1.00000 97 -4.8270 1.00000 98 -4.8108 1.00000 99 -4.7680 1.00000 100 -4.7494 1.00000 101 -4.7078 1.00000 102 -4.6983 1.00000 103 -4.6853 1.00000 104 -4.6695 1.00000 105 -4.6632 1.00000 106 -4.6407 1.00000 107 -4.6301 1.00000 108 -4.5839 1.00000 109 -4.5451 1.00000 110 -4.5358 1.00000 111 -4.5138 1.00000 112 -4.5045 1.00000 113 -4.4867 1.00000 114 -4.4571 1.00000 115 -4.4267 1.00000 116 -4.4031 1.00000 117 -4.3688 1.00000 118 -4.2926 1.00000 119 -4.2896 1.00000 120 -4.2870 1.00000 121 -4.2499 1.00000 122 -4.2429 1.00000 123 -4.1819 1.00000 124 -4.1632 1.00000 125 -4.1023 1.00000 126 -4.0947 1.00000 127 -4.0870 1.00000 128 -4.0830 1.00000 129 -4.0543 1.00000 130 -4.0495 1.00000 131 -3.9970 1.00000 132 -3.9864 1.00000 133 -3.9814 1.00000 134 -3.9781 1.00000 135 -3.9686 1.00000 136 -3.9365 1.00000 137 -3.9235 1.00000 138 -3.9088 1.00000 139 -3.8871 1.00000 140 -3.8793 1.00000 141 -3.8592 1.00000 142 -3.8551 1.00000 143 -3.8290 1.00000 144 -3.8165 1.00000 145 -3.7962 1.00000 146 -3.7565 1.00000 147 -3.7190 1.00000 148 -3.6969 1.00000 149 -3.6916 1.00000 150 -3.6831 1.00000 151 -3.6725 1.00000 152 -3.6613 1.00000 153 -3.6559 1.00000 154 -3.6430 1.00000 155 -3.6025 1.00000 156 -3.5898 1.00000 157 -3.5770 1.00000 158 -3.5599 1.00000 159 -3.5489 1.00000 160 -3.5233 1.00000 161 -3.5066 1.00000 162 -3.4881 1.00000 163 -3.4822 1.00000 164 -3.4675 1.00000 165 -3.4618 1.00000 166 -3.4570 1.00000 167 -3.4470 1.00000 168 -3.4252 1.00000 169 -3.4206 1.00000 170 -3.4137 1.00000 171 -3.3629 1.00000 172 -3.3586 1.00000 173 -3.3457 1.00000 174 -3.3309 1.00000 175 -3.3160 1.00000 176 -3.3093 1.00000 177 -3.2995 1.00000 178 -3.2904 1.00000 179 -3.2720 1.00000 180 -3.2696 1.00000 181 -3.2617 1.00000 182 -3.2204 1.00000 183 -3.2092 1.00000 184 -3.1904 1.00000 185 -3.1738 1.00000 186 -3.1605 1.00000 187 -3.1477 1.00000 188 -3.1408 1.00000 189 -3.1361 1.00000 190 -3.1226 1.00000 191 -3.1148 1.00000 192 -3.1094 1.00000 193 -3.1011 1.00000 194 -3.0868 1.00000 195 -3.0824 1.00000 196 -3.0803 1.00000 197 -3.0620 1.00000 198 -3.0363 1.00000 199 -3.0093 1.00000 200 -2.9279 1.00000 201 -2.9149 1.00000 202 -2.8969 1.00000 203 -2.8391 1.00000 204 -2.8354 1.00000 205 -2.8222 1.00000 206 -2.8035 1.00000 207 -2.7976 1.00000 208 -2.7796 1.00000 209 -2.7083 1.00000 210 -2.7011 1.00000 211 -2.6892 1.00000 212 -2.6817 1.00000 213 -2.6771 1.00000 214 -2.5774 1.00000 215 -2.5429 1.00000 216 -2.5332 1.00000 217 -2.5238 1.00000 218 -2.5168 1.00000 219 -2.5055 1.00000 220 -2.4830 1.00000 221 -2.4338 1.00000 222 -2.3721 1.00000 223 -2.3579 1.00000 224 -2.3526 1.00000 225 -2.3496 1.00000 226 -2.3454 1.00000 227 -2.3412 1.00000 228 -2.3355 1.00000 229 -2.3300 1.00000 230 -2.3219 1.00000 231 -2.3139 1.00000 232 -2.2995 1.00000 233 -2.2777 1.00000 234 -2.2585 1.00000 235 -2.2395 1.00000 236 -2.2327 1.00000 237 -2.2095 1.00000 238 -2.1514 1.00000 239 -2.1478 1.00000 240 -2.1392 1.00000 241 -2.1335 1.00000 242 -2.0949 1.00000 243 -2.0829 1.00000 244 -2.0543 1.00000 245 -2.0080 1.00000 246 -1.9695 1.00000 247 -1.9453 1.00000 248 -1.9355 1.00000 249 -1.9028 1.00000 250 -1.8972 1.00000 251 -1.8718 1.00000 252 -1.8659 1.00000 253 -1.7900 1.00000 254 -1.7851 1.00000 255 -1.7639 1.00000 256 -1.7501 1.00000 257 -1.6878 1.00000 258 -1.6800 1.00000 259 -1.5990 1.00000 260 -1.5858 1.00000 261 -1.5812 1.00000 262 -1.5598 1.00000 263 -1.5554 1.00000 264 -1.5410 1.00000 265 -1.5397 1.00000 266 -1.4917 1.00000 267 -1.4852 1.00000 268 -1.4109 1.00000 269 -1.3912 1.00000 270 -1.3792 1.00000 271 -1.3751 1.00000 272 -1.3668 1.00000 273 -1.3499 1.00000 274 -1.3237 1.00000 275 -1.3142 1.00000 276 -1.2993 1.00000 277 -1.2895 1.00000 278 -1.2879 1.00000 279 -1.2811 1.00000 280 -1.2733 1.00000 281 -1.2539 1.00000 282 -1.2417 1.00000 283 -1.2311 1.00000 284 -1.2098 1.00000 285 -1.1878 1.00000 286 -1.1750 1.00000 287 -1.1601 1.00000 288 -1.1343 1.00000 289 -1.1141 1.00000 290 -1.0821 1.00000 291 -1.0782 1.00000 292 -1.0369 1.00000 293 -1.0241 1.00000 294 -1.0169 1.00000 295 -1.0133 1.00000 296 -1.0035 1.00000 297 -0.9690 1.00000 298 -0.8630 1.00000 299 -0.8510 1.00000 300 -0.8194 1.00000 301 -0.8132 1.00000 302 -0.8000 1.00000 303 -0.7921 1.00000 304 -0.7749 1.00000 305 -0.7491 1.00000 306 -0.7275 1.00000 307 -0.6939 1.00000 308 -0.6808 1.00000 309 -0.6633 1.00000 310 -0.6325 1.00000 311 -0.6150 1.00000 312 -0.6099 1.00000 313 -0.5995 1.00000 314 -0.5634 1.00000 315 -0.5493 1.00000 316 -0.5435 1.00000 317 -0.5122 1.00000 318 -0.5015 1.00000 319 -0.4888 1.00000 320 -0.4808 1.00000 321 -0.4333 1.00000 322 -0.4286 1.00000 323 -0.3993 1.00000 324 -0.3877 1.00000 325 -0.3736 1.00000 326 -0.3658 1.00000 327 -0.3634 1.00000 328 -0.3478 1.00001 329 -0.3457 1.00002 330 -0.3220 1.00027 331 -0.3147 1.00056 332 -0.3034 1.00156 333 -0.3006 1.00199 334 -0.2942 1.00333 335 -0.2841 1.00692 336 -0.2365 1.03232 337 -0.2017 0.80873 338 -0.1771 0.41922 339 -0.1715 0.32954 340 -0.1524 0.08517 341 -0.1211 -0.03544 342 -0.1135 -0.03290 343 -0.1046 -0.02562 344 -0.1014 -0.02264 345 -0.0952 -0.01709 346 -0.0881 -0.01174 347 -0.0696 -0.00335 348 -0.0665 -0.00263 349 0.0502 -0.00000 350 0.0862 -0.00000 351 0.0884 -0.00000 352 0.1203 -0.00000 353 0.1298 -0.00000 354 0.1494 -0.00000 355 0.1641 -0.00000 356 0.1683 -0.00000 357 0.3782 -0.00000 358 0.4714 -0.00000 359 0.4927 -0.00000 360 0.4952 -0.00000 361 0.5875 -0.00000 362 0.6334 -0.00000 363 0.6714 -0.00000 364 0.6782 -0.00000 365 0.7737 -0.00000 366 1.3058 0.00000 367 1.4241 0.00000 368 1.4344 0.00000 369 1.5175 0.00000 370 1.5965 0.00000 371 1.6952 0.00000 372 1.7351 0.00000 373 1.8014 0.00000 374 1.8036 0.00000 375 1.8890 0.00000 376 2.0056 0.00000 377 2.1219 0.00000 378 2.1332 0.00000 379 2.2989 0.00000 380 2.3137 0.00000 381 2.7284 0.00000 382 2.7800 0.00000 383 2.8040 0.00000 384 2.8507 0.00000 385 2.9997 0.00000 386 3.0683 0.00000 387 3.3291 0.00000 388 3.3485 0.00000 389 3.3594 0.00000 390 3.4033 0.00000 391 3.6594 0.00000 392 3.7945 0.00000 393 3.8855 0.00000 394 3.9867 0.00000 395 4.0381 0.00000 396 4.1059 0.00000 397 4.1372 0.00000 398 4.1561 0.00000 399 4.2644 0.00000 400 4.2910 0.00000 401 4.5563 0.00000 402 4.8754 0.00000 403 5.0774 0.00000 404 5.0829 0.00000 405 5.2221 0.00000 406 5.2642 0.00000 407 5.3099 0.00000 408 5.4181 0.00000 409 5.4545 0.00000 410 5.4879 0.00000 411 5.5163 0.00000 412 5.5789 0.00000 413 5.7295 0.00000 414 5.7458 0.00000 415 5.7853 0.00000 416 5.8128 0.00000 417 5.8887 0.00000 418 5.9514 0.00000 419 5.9657 0.00000 420 5.9976 0.00000 421 6.0072 0.00000 422 6.0136 0.00000 423 6.0230 0.00000 424 6.0493 0.00000 425 6.0782 0.00000 426 6.1301 0.00000 427 6.1520 0.00000 428 6.3328 0.00000 429 6.4086 0.00000 430 6.4753 0.00000 431 6.5148 0.00000 432 6.5556 0.00000 433 6.6728 0.00000 434 6.7394 0.00000 435 6.7508 0.00000 436 6.7836 0.00000 437 6.8213 0.00000 438 6.8435 0.00000 439 6.8734 0.00000 440 6.8981 0.00000 441 6.9598 0.00000 442 7.0141 0.00000 443 7.0785 0.00000 444 7.1514 0.00000 445 7.2133 0.00000 446 7.2924 0.00000 447 7.7142 0.00000 448 8.3758 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4968 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7092 1.00000 6 -9.7951 1.00000 7 -9.5336 1.00000 8 -9.3966 1.00000 9 -8.8540 1.00000 10 -8.2520 1.00000 11 -8.2399 1.00000 12 -8.1946 1.00000 13 -7.7095 1.00000 14 -7.5275 1.00000 15 -7.3602 1.00000 16 -7.3497 1.00000 17 -7.2306 1.00000 18 -7.1509 1.00000 19 -7.0683 1.00000 20 -7.0235 1.00000 21 -7.0206 1.00000 22 -7.0106 1.00000 23 -6.9907 1.00000 24 -6.8454 1.00000 25 -6.8333 1.00000 26 -6.7864 1.00000 27 -6.7350 1.00000 28 -6.6764 1.00000 29 -6.6709 1.00000 30 -6.6322 1.00000 31 -6.6087 1.00000 32 -6.6039 1.00000 33 -6.5082 1.00000 34 -6.4958 1.00000 35 -6.4582 1.00000 36 -6.3936 1.00000 37 -6.3911 1.00000 38 -6.3740 1.00000 39 -6.2879 1.00000 40 -6.2728 1.00000 41 -6.2676 1.00000 42 -6.2470 1.00000 43 -6.2370 1.00000 44 -6.1387 1.00000 45 -6.1319 1.00000 46 -6.1247 1.00000 47 -6.0942 1.00000 48 -6.0373 1.00000 49 -6.0310 1.00000 50 -5.9677 1.00000 51 -5.9615 1.00000 52 -5.9420 1.00000 53 -5.9372 1.00000 54 -5.9268 1.00000 55 -5.9185 1.00000 56 -5.8992 1.00000 57 -5.8931 1.00000 58 -5.8739 1.00000 59 -5.8711 1.00000 60 -5.8667 1.00000 61 -5.8637 1.00000 62 -5.8549 1.00000 63 -5.8476 1.00000 64 -5.7882 1.00000 65 -5.7835 1.00000 66 -5.7071 1.00000 67 -5.7018 1.00000 68 -5.6487 1.00000 69 -5.6157 1.00000 70 -5.6091 1.00000 71 -5.5409 1.00000 72 -5.5301 1.00000 73 -5.5257 1.00000 74 -5.5195 1.00000 75 -5.4464 1.00000 76 -5.4426 1.00000 77 -5.4006 1.00000 78 -5.3375 1.00000 79 -5.3328 1.00000 80 -5.2206 1.00000 81 -5.2178 1.00000 82 -5.1888 1.00000 83 -5.1483 1.00000 84 -5.1380 1.00000 85 -5.1103 1.00000 86 -5.0988 1.00000 87 -5.0841 1.00000 88 -5.0056 1.00000 89 -5.0014 1.00000 90 -4.9755 1.00000 91 -4.9716 1.00000 92 -4.9362 1.00000 93 -4.9283 1.00000 94 -4.9163 1.00000 95 -4.9066 1.00000 96 -4.8825 1.00000 97 -4.8140 1.00000 98 -4.8055 1.00000 99 -4.7642 1.00000 100 -4.7433 1.00000 101 -4.7292 1.00000 102 -4.7058 1.00000 103 -4.6929 1.00000 104 -4.6688 1.00000 105 -4.6616 1.00000 106 -4.6457 1.00000 107 -4.6271 1.00000 108 -4.5719 1.00000 109 -4.5477 1.00000 110 -4.5350 1.00000 111 -4.5122 1.00000 112 -4.4925 1.00000 113 -4.4815 1.00000 114 -4.4728 1.00000 115 -4.4258 1.00000 116 -4.4138 1.00000 117 -4.3821 1.00000 118 -4.2937 1.00000 119 -4.2884 1.00000 120 -4.2753 1.00000 121 -4.2525 1.00000 122 -4.2306 1.00000 123 -4.1815 1.00000 124 -4.1730 1.00000 125 -4.1036 1.00000 126 -4.0956 1.00000 127 -4.0925 1.00000 128 -4.0811 1.00000 129 -4.0563 1.00000 130 -4.0435 1.00000 131 -4.0063 1.00000 132 -3.9936 1.00000 133 -3.9800 1.00000 134 -3.9786 1.00000 135 -3.9645 1.00000 136 -3.9387 1.00000 137 -3.9239 1.00000 138 -3.9096 1.00000 139 -3.8877 1.00000 140 -3.8737 1.00000 141 -3.8557 1.00000 142 -3.8523 1.00000 143 -3.8142 1.00000 144 -3.8057 1.00000 145 -3.7948 1.00000 146 -3.7800 1.00000 147 -3.7110 1.00000 148 -3.7036 1.00000 149 -3.6886 1.00000 150 -3.6804 1.00000 151 -3.6719 1.00000 152 -3.6634 1.00000 153 -3.6598 1.00000 154 -3.6411 1.00000 155 -3.6115 1.00000 156 -3.5892 1.00000 157 -3.5757 1.00000 158 -3.5572 1.00000 159 -3.5479 1.00000 160 -3.5211 1.00000 161 -3.5081 1.00000 162 -3.4874 1.00000 163 -3.4795 1.00000 164 -3.4646 1.00000 165 -3.4615 1.00000 166 -3.4520 1.00000 167 -3.4446 1.00000 168 -3.4203 1.00000 169 -3.4157 1.00000 170 -3.4035 1.00000 171 -3.3621 1.00000 172 -3.3572 1.00000 173 -3.3416 1.00000 174 -3.3276 1.00000 175 -3.3200 1.00000 176 -3.3057 1.00000 177 -3.2942 1.00000 178 -3.2859 1.00000 179 -3.2700 1.00000 180 -3.2656 1.00000 181 -3.2637 1.00000 182 -3.2236 1.00000 183 -3.2087 1.00000 184 -3.1886 1.00000 185 -3.1736 1.00000 186 -3.1699 1.00000 187 -3.1474 1.00000 188 -3.1439 1.00000 189 -3.1333 1.00000 190 -3.1228 1.00000 191 -3.1210 1.00000 192 -3.1145 1.00000 193 -3.1100 1.00000 194 -3.0899 1.00000 195 -3.0854 1.00000 196 -3.0782 1.00000 197 -3.0628 1.00000 198 -3.0367 1.00000 199 -3.0109 1.00000 200 -2.9349 1.00000 201 -2.9108 1.00000 202 -2.8974 1.00000 203 -2.8443 1.00000 204 -2.8295 1.00000 205 -2.8233 1.00000 206 -2.8016 1.00000 207 -2.7995 1.00000 208 -2.7755 1.00000 209 -2.7114 1.00000 210 -2.7007 1.00000 211 -2.6892 1.00000 212 -2.6801 1.00000 213 -2.6693 1.00000 214 -2.5680 1.00000 215 -2.5510 1.00000 216 -2.5345 1.00000 217 -2.5262 1.00000 218 -2.5209 1.00000 219 -2.5032 1.00000 220 -2.4790 1.00000 221 -2.4533 1.00000 222 -2.3699 1.00000 223 -2.3652 1.00000 224 -2.3564 1.00000 225 -2.3509 1.00000 226 -2.3470 1.00000 227 -2.3410 1.00000 228 -2.3339 1.00000 229 -2.3265 1.00000 230 -2.3169 1.00000 231 -2.3072 1.00000 232 -2.3004 1.00000 233 -2.2758 1.00000 234 -2.2558 1.00000 235 -2.2471 1.00000 236 -2.2340 1.00000 237 -2.2187 1.00000 238 -2.1521 1.00000 239 -2.1488 1.00000 240 -2.1333 1.00000 241 -2.1312 1.00000 242 -2.0945 1.00000 243 -2.0802 1.00000 244 -2.0660 1.00000 245 -1.9940 1.00000 246 -1.9671 1.00000 247 -1.9431 1.00000 248 -1.9372 1.00000 249 -1.9073 1.00000 250 -1.8980 1.00000 251 -1.8781 1.00000 252 -1.8642 1.00000 253 -1.7913 1.00000 254 -1.7862 1.00000 255 -1.7599 1.00000 256 -1.7549 1.00000 257 -1.6871 1.00000 258 -1.6809 1.00000 259 -1.6019 1.00000 260 -1.5849 1.00000 261 -1.5756 1.00000 262 -1.5574 1.00000 263 -1.5543 1.00000 264 -1.5423 1.00000 265 -1.5397 1.00000 266 -1.4876 1.00000 267 -1.4832 1.00000 268 -1.4044 1.00000 269 -1.4007 1.00000 270 -1.3786 1.00000 271 -1.3765 1.00000 272 -1.3671 1.00000 273 -1.3414 1.00000 274 -1.3239 1.00000 275 -1.3229 1.00000 276 -1.2960 1.00000 277 -1.2903 1.00000 278 -1.2857 1.00000 279 -1.2821 1.00000 280 -1.2733 1.00000 281 -1.2519 1.00000 282 -1.2435 1.00000 283 -1.2291 1.00000 284 -1.2085 1.00000 285 -1.1843 1.00000 286 -1.1790 1.00000 287 -1.1596 1.00000 288 -1.1344 1.00000 289 -1.1211 1.00000 290 -1.0828 1.00000 291 -1.0794 1.00000 292 -1.0404 1.00000 293 -1.0252 1.00000 294 -1.0152 1.00000 295 -1.0114 1.00000 296 -1.0041 1.00000 297 -0.9655 1.00000 298 -0.8632 1.00000 299 -0.8501 1.00000 300 -0.8269 1.00000 301 -0.8127 1.00000 302 -0.7984 1.00000 303 -0.7932 1.00000 304 -0.7606 1.00000 305 -0.7492 1.00000 306 -0.7333 1.00000 307 -0.6927 1.00000 308 -0.6797 1.00000 309 -0.6653 1.00000 310 -0.6306 1.00000 311 -0.6168 1.00000 312 -0.6115 1.00000 313 -0.5954 1.00000 314 -0.5620 1.00000 315 -0.5482 1.00000 316 -0.5449 1.00000 317 -0.5151 1.00000 318 -0.4955 1.00000 319 -0.4921 1.00000 320 -0.4769 1.00000 321 -0.4317 1.00000 322 -0.4276 1.00000 323 -0.4042 1.00000 324 -0.3852 1.00000 325 -0.3721 1.00000 326 -0.3684 1.00000 327 -0.3618 1.00000 328 -0.3483 1.00001 329 -0.3437 1.00002 330 -0.3239 1.00022 331 -0.3124 1.00069 332 -0.3053 1.00133 333 -0.3023 1.00172 334 -0.2959 1.00292 335 -0.2880 1.00527 336 -0.2431 1.03546 337 -0.2075 0.87754 338 -0.1817 0.49676 339 -0.1743 0.37406 340 -0.1529 0.08948 341 -0.1192 -0.03534 342 -0.1130 -0.03256 343 -0.1073 -0.02803 344 -0.1035 -0.02462 345 -0.0988 -0.02025 346 -0.0925 -0.01497 347 -0.0684 -0.00304 348 -0.0666 -0.00265 349 0.0524 -0.00000 350 0.0875 -0.00000 351 0.0903 -0.00000 352 0.1207 -0.00000 353 0.1390 -0.00000 354 0.1548 -0.00000 355 0.1648 -0.00000 356 0.1697 -0.00000 357 0.3742 -0.00000 358 0.4742 -0.00000 359 0.4937 -0.00000 360 0.4951 -0.00000 361 0.5864 -0.00000 362 0.6310 -0.00000 363 0.6696 -0.00000 364 0.6817 -0.00000 365 0.7766 -0.00000 366 1.3099 0.00000 367 1.4244 0.00000 368 1.4339 0.00000 369 1.5150 0.00000 370 1.5971 0.00000 371 1.6928 0.00000 372 1.7512 0.00000 373 1.8021 0.00000 374 1.8030 0.00000 375 1.8922 0.00000 376 1.9915 0.00000 377 2.1217 0.00000 378 2.1319 0.00000 379 2.2993 0.00000 380 2.3139 0.00000 381 2.7379 0.00000 382 2.7796 0.00000 383 2.8069 0.00000 384 2.8287 0.00000 385 3.0054 0.00000 386 3.1109 0.00000 387 3.3073 0.00000 388 3.3493 0.00000 389 3.3525 0.00000 390 3.4069 0.00000 391 3.6525 0.00000 392 3.7685 0.00000 393 3.9010 0.00000 394 3.9913 0.00000 395 4.0204 0.00000 396 4.0984 0.00000 397 4.1432 0.00000 398 4.1851 0.00000 399 4.2601 0.00000 400 4.2924 0.00000 401 4.5728 0.00000 402 4.8262 0.00000 403 5.0747 0.00000 404 5.0823 0.00000 405 5.2246 0.00000 406 5.2826 0.00000 407 5.3413 0.00000 408 5.4076 0.00000 409 5.4495 0.00000 410 5.4911 0.00000 411 5.5026 0.00000 412 5.5734 0.00000 413 5.6846 0.00000 414 5.7597 0.00000 415 5.7878 0.00000 416 5.8525 0.00000 417 5.9130 0.00000 418 5.9524 0.00000 419 5.9772 0.00000 420 5.9931 0.00000 421 6.0108 0.00000 422 6.0201 0.00000 423 6.0335 0.00000 424 6.0430 0.00000 425 6.0824 0.00000 426 6.1159 0.00000 427 6.1698 0.00000 428 6.3491 0.00000 429 6.3817 0.00000 430 6.4335 0.00000 431 6.4516 0.00000 432 6.5873 0.00000 433 6.6568 0.00000 434 6.7045 0.00000 435 6.7520 0.00000 436 6.7912 0.00000 437 6.8183 0.00000 438 6.8319 0.00000 439 6.8858 0.00000 440 6.9465 0.00000 441 6.9858 0.00000 442 7.0038 0.00000 443 7.0709 0.00000 444 7.1945 0.00000 445 7.2268 0.00000 446 7.5415 0.00000 447 7.7268 0.00000 448 8.4766 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4968 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7092 1.00000 6 -9.7957 1.00000 7 -9.5333 1.00000 8 -9.3964 1.00000 9 -8.8545 1.00000 10 -8.2483 1.00000 11 -8.2416 1.00000 12 -8.1951 1.00000 13 -7.7134 1.00000 14 -7.5208 1.00000 15 -7.3579 1.00000 16 -7.3486 1.00000 17 -7.2315 1.00000 18 -7.1488 1.00000 19 -7.0702 1.00000 20 -7.0291 1.00000 21 -7.0229 1.00000 22 -7.0179 1.00000 23 -6.9919 1.00000 24 -6.8529 1.00000 25 -6.8321 1.00000 26 -6.7813 1.00000 27 -6.7329 1.00000 28 -6.6785 1.00000 29 -6.6673 1.00000 30 -6.6313 1.00000 31 -6.6081 1.00000 32 -6.5942 1.00000 33 -6.5114 1.00000 34 -6.4984 1.00000 35 -6.4627 1.00000 36 -6.3938 1.00000 37 -6.3906 1.00000 38 -6.3745 1.00000 39 -6.2818 1.00000 40 -6.2764 1.00000 41 -6.2690 1.00000 42 -6.2517 1.00000 43 -6.2408 1.00000 44 -6.1416 1.00000 45 -6.1360 1.00000 46 -6.1231 1.00000 47 -6.0906 1.00000 48 -6.0365 1.00000 49 -6.0249 1.00000 50 -5.9595 1.00000 51 -5.9555 1.00000 52 -5.9407 1.00000 53 -5.9334 1.00000 54 -5.9248 1.00000 55 -5.9187 1.00000 56 -5.8987 1.00000 57 -5.8917 1.00000 58 -5.8753 1.00000 59 -5.8714 1.00000 60 -5.8678 1.00000 61 -5.8587 1.00000 62 -5.8565 1.00000 63 -5.8438 1.00000 64 -5.7876 1.00000 65 -5.7825 1.00000 66 -5.7073 1.00000 67 -5.7035 1.00000 68 -5.6537 1.00000 69 -5.6198 1.00000 70 -5.6022 1.00000 71 -5.5406 1.00000 72 -5.5267 1.00000 73 -5.5236 1.00000 74 -5.5168 1.00000 75 -5.4519 1.00000 76 -5.4461 1.00000 77 -5.4044 1.00000 78 -5.3320 1.00000 79 -5.3300 1.00000 80 -5.2396 1.00000 81 -5.2173 1.00000 82 -5.1660 1.00000 83 -5.1576 1.00000 84 -5.1455 1.00000 85 -5.1130 1.00000 86 -5.0976 1.00000 87 -5.0780 1.00000 88 -5.0053 1.00000 89 -4.9958 1.00000 90 -4.9795 1.00000 91 -4.9743 1.00000 92 -4.9458 1.00000 93 -4.9303 1.00000 94 -4.9124 1.00000 95 -4.9061 1.00000 96 -4.8751 1.00000 97 -4.8172 1.00000 98 -4.8119 1.00000 99 -4.7691 1.00000 100 -4.7492 1.00000 101 -4.7238 1.00000 102 -4.7028 1.00000 103 -4.6914 1.00000 104 -4.6654 1.00000 105 -4.6622 1.00000 106 -4.6488 1.00000 107 -4.6321 1.00000 108 -4.5716 1.00000 109 -4.5478 1.00000 110 -4.5370 1.00000 111 -4.5153 1.00000 112 -4.4897 1.00000 113 -4.4826 1.00000 114 -4.4635 1.00000 115 -4.4278 1.00000 116 -4.4107 1.00000 117 -4.3843 1.00000 118 -4.2987 1.00000 119 -4.2924 1.00000 120 -4.2718 1.00000 121 -4.2461 1.00000 122 -4.2333 1.00000 123 -4.1744 1.00000 124 -4.1602 1.00000 125 -4.1093 1.00000 126 -4.0943 1.00000 127 -4.0856 1.00000 128 -4.0763 1.00000 129 -4.0575 1.00000 130 -4.0521 1.00000 131 -3.9863 1.00000 132 -3.9827 1.00000 133 -3.9786 1.00000 134 -3.9713 1.00000 135 -3.9619 1.00000 136 -3.9295 1.00000 137 -3.9248 1.00000 138 -3.9088 1.00000 139 -3.8982 1.00000 140 -3.8833 1.00000 141 -3.8680 1.00000 142 -3.8582 1.00000 143 -3.8167 1.00000 144 -3.8075 1.00000 145 -3.8015 1.00000 146 -3.7740 1.00000 147 -3.7142 1.00000 148 -3.7019 1.00000 149 -3.6903 1.00000 150 -3.6782 1.00000 151 -3.6707 1.00000 152 -3.6638 1.00000 153 -3.6579 1.00000 154 -3.6445 1.00000 155 -3.5989 1.00000 156 -3.5883 1.00000 157 -3.5779 1.00000 158 -3.5635 1.00000 159 -3.5586 1.00000 160 -3.5179 1.00000 161 -3.5120 1.00000 162 -3.4891 1.00000 163 -3.4815 1.00000 164 -3.4771 1.00000 165 -3.4698 1.00000 166 -3.4607 1.00000 167 -3.4525 1.00000 168 -3.4392 1.00000 169 -3.4317 1.00000 170 -3.4175 1.00000 171 -3.3655 1.00000 172 -3.3632 1.00000 173 -3.3424 1.00000 174 -3.3370 1.00000 175 -3.3189 1.00000 176 -3.3138 1.00000 177 -3.3051 1.00000 178 -3.2982 1.00000 179 -3.2748 1.00000 180 -3.2729 1.00000 181 -3.2629 1.00000 182 -3.2159 1.00000 183 -3.2083 1.00000 184 -3.1962 1.00000 185 -3.1676 1.00000 186 -3.1574 1.00000 187 -3.1465 1.00000 188 -3.1401 1.00000 189 -3.1242 1.00000 190 -3.1204 1.00000 191 -3.1120 1.00000 192 -3.0928 1.00000 193 -3.0891 1.00000 194 -3.0831 1.00000 195 -3.0793 1.00000 196 -3.0754 1.00000 197 -3.0511 1.00000 198 -3.0265 1.00000 199 -3.0085 1.00000 200 -2.9247 1.00000 201 -2.9111 1.00000 202 -2.9016 1.00000 203 -2.8450 1.00000 204 -2.8286 1.00000 205 -2.8155 1.00000 206 -2.8082 1.00000 207 -2.7962 1.00000 208 -2.7802 1.00000 209 -2.7098 1.00000 210 -2.6973 1.00000 211 -2.6928 1.00000 212 -2.6874 1.00000 213 -2.6804 1.00000 214 -2.5799 1.00000 215 -2.5527 1.00000 216 -2.5326 1.00000 217 -2.5276 1.00000 218 -2.5226 1.00000 219 -2.4854 1.00000 220 -2.4741 1.00000 221 -2.4516 1.00000 222 -2.3680 1.00000 223 -2.3618 1.00000 224 -2.3549 1.00000 225 -2.3524 1.00000 226 -2.3469 1.00000 227 -2.3417 1.00000 228 -2.3338 1.00000 229 -2.3288 1.00000 230 -2.3222 1.00000 231 -2.3105 1.00000 232 -2.3061 1.00000 233 -2.2773 1.00000 234 -2.2411 1.00000 235 -2.2384 1.00000 236 -2.2280 1.00000 237 -2.2184 1.00000 238 -2.1570 1.00000 239 -2.1471 1.00000 240 -2.1420 1.00000 241 -2.1309 1.00000 242 -2.0989 1.00000 243 -2.0769 1.00000 244 -2.0556 1.00000 245 -2.0062 1.00000 246 -1.9724 1.00000 247 -1.9398 1.00000 248 -1.9388 1.00000 249 -1.8934 1.00000 250 -1.8873 1.00000 251 -1.8814 1.00000 252 -1.8645 1.00000 253 -1.7887 1.00000 254 -1.7839 1.00000 255 -1.7608 1.00000 256 -1.7502 1.00000 257 -1.6862 1.00000 258 -1.6801 1.00000 259 -1.5973 1.00000 260 -1.5913 1.00000 261 -1.5868 1.00000 262 -1.5621 1.00000 263 -1.5580 1.00000 264 -1.5400 1.00000 265 -1.5364 1.00000 266 -1.4894 1.00000 267 -1.4825 1.00000 268 -1.4048 1.00000 269 -1.3969 1.00000 270 -1.3858 1.00000 271 -1.3740 1.00000 272 -1.3697 1.00000 273 -1.3594 1.00000 274 -1.3200 1.00000 275 -1.3155 1.00000 276 -1.3005 1.00000 277 -1.2916 1.00000 278 -1.2876 1.00000 279 -1.2785 1.00000 280 -1.2727 1.00000 281 -1.2580 1.00000 282 -1.2377 1.00000 283 -1.2279 1.00000 284 -1.2071 1.00000 285 -1.1834 1.00000 286 -1.1746 1.00000 287 -1.1591 1.00000 288 -1.1356 1.00000 289 -1.1089 1.00000 290 -1.0815 1.00000 291 -1.0776 1.00000 292 -1.0390 1.00000 293 -1.0248 1.00000 294 -1.0170 1.00000 295 -1.0122 1.00000 296 -1.0026 1.00000 297 -0.9715 1.00000 298 -0.8628 1.00000 299 -0.8488 1.00000 300 -0.8227 1.00000 301 -0.8155 1.00000 302 -0.8035 1.00000 303 -0.7982 1.00000 304 -0.7743 1.00000 305 -0.7521 1.00000 306 -0.7292 1.00000 307 -0.6935 1.00000 308 -0.6813 1.00000 309 -0.6611 1.00000 310 -0.6397 1.00000 311 -0.6140 1.00000 312 -0.6131 1.00000 313 -0.5932 1.00000 314 -0.5629 1.00000 315 -0.5495 1.00000 316 -0.5437 1.00000 317 -0.5093 1.00000 318 -0.4993 1.00000 319 -0.4922 1.00000 320 -0.4795 1.00000 321 -0.4338 1.00000 322 -0.4293 1.00000 323 -0.3968 1.00000 324 -0.3940 1.00000 325 -0.3785 1.00000 326 -0.3723 1.00000 327 -0.3654 1.00000 328 -0.3488 1.00001 329 -0.3435 1.00002 330 -0.3192 1.00036 331 -0.3147 1.00056 332 -0.3029 1.00164 333 -0.3006 1.00199 334 -0.2876 1.00543 335 -0.2844 1.00674 336 -0.2298 1.02024 337 -0.1905 0.64385 338 -0.1729 0.35146 339 -0.1624 0.19633 340 -0.1486 0.05282 341 -0.1163 -0.03442 342 -0.1087 -0.02924 343 -0.1006 -0.02187 344 -0.0992 -0.02063 345 -0.0939 -0.01602 346 -0.0849 -0.00971 347 -0.0684 -0.00304 348 -0.0667 -0.00266 349 0.0568 -0.00000 350 0.0845 -0.00000 351 0.0874 -0.00000 352 0.1128 -0.00000 353 0.1295 -0.00000 354 0.1437 -0.00000 355 0.1605 -0.00000 356 0.1647 -0.00000 357 0.3773 -0.00000 358 0.4755 -0.00000 359 0.4918 -0.00000 360 0.4949 -0.00000 361 0.5693 -0.00000 362 0.6346 -0.00000 363 0.6683 -0.00000 364 0.6791 -0.00000 365 0.7800 -0.00000 366 1.3028 0.00000 367 1.4305 0.00000 368 1.4396 0.00000 369 1.5139 0.00000 370 1.5788 0.00000 371 1.6870 0.00000 372 1.7540 0.00000 373 1.8010 0.00000 374 1.8049 0.00000 375 1.8878 0.00000 376 2.0119 0.00000 377 2.1200 0.00000 378 2.1298 0.00000 379 2.3001 0.00000 380 2.3134 0.00000 381 2.7206 0.00000 382 2.7843 0.00000 383 2.8072 0.00000 384 2.8431 0.00000 385 2.9956 0.00000 386 3.0753 0.00000 387 3.3468 0.00000 388 3.3499 0.00000 389 3.3640 0.00000 390 3.3920 0.00000 391 3.6119 0.00000 392 3.8316 0.00000 393 3.9122 0.00000 394 3.9540 0.00000 395 4.0081 0.00000 396 4.0897 0.00000 397 4.1272 0.00000 398 4.1392 0.00000 399 4.2669 0.00000 400 4.3027 0.00000 401 4.6256 0.00000 402 4.8261 0.00000 403 5.0759 0.00000 404 5.0832 0.00000 405 5.2420 0.00000 406 5.2637 0.00000 407 5.3272 0.00000 408 5.4222 0.00000 409 5.4523 0.00000 410 5.4687 0.00000 411 5.5144 0.00000 412 5.5983 0.00000 413 5.6771 0.00000 414 5.7571 0.00000 415 5.7893 0.00000 416 5.8472 0.00000 417 5.8946 0.00000 418 5.9384 0.00000 419 5.9749 0.00000 420 5.9955 0.00000 421 6.0119 0.00000 422 6.0178 0.00000 423 6.0221 0.00000 424 6.0373 0.00000 425 6.0874 0.00000 426 6.1366 0.00000 427 6.1535 0.00000 428 6.3069 0.00000 429 6.4240 0.00000 430 6.4671 0.00000 431 6.4952 0.00000 432 6.6005 0.00000 433 6.6467 0.00000 434 6.7336 0.00000 435 6.7432 0.00000 436 6.7972 0.00000 437 6.8022 0.00000 438 6.8390 0.00000 439 6.9159 0.00000 440 6.9502 0.00000 441 6.9725 0.00000 442 7.0159 0.00000 443 7.1103 0.00000 444 7.2017 0.00000 445 7.2497 0.00000 446 7.5695 0.00000 447 7.7085 0.00000 448 8.3963 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5207 1.00000 2 -21.4969 1.00000 3 -21.0828 1.00000 4 -20.4374 1.00000 5 -12.7093 1.00000 6 -9.7953 1.00000 7 -9.3972 1.00000 8 -9.0770 1.00000 9 -9.0672 1.00000 10 -9.0621 1.00000 11 -7.8474 1.00000 12 -7.7418 1.00000 13 -7.7303 1.00000 14 -7.5992 1.00000 15 -7.3808 1.00000 16 -7.3667 1.00000 17 -7.3635 1.00000 18 -7.1123 1.00000 19 -6.9326 1.00000 20 -6.8982 1.00000 21 -6.8949 1.00000 22 -6.8928 1.00000 23 -6.8886 1.00000 24 -6.8848 1.00000 25 -6.7841 1.00000 26 -6.6296 1.00000 27 -6.6206 1.00000 28 -6.6040 1.00000 29 -6.5976 1.00000 30 -6.5905 1.00000 31 -6.5743 1.00000 32 -6.5372 1.00000 33 -6.5345 1.00000 34 -6.5303 1.00000 35 -6.5275 1.00000 36 -6.5207 1.00000 37 -6.5098 1.00000 38 -6.3941 1.00000 39 -6.3882 1.00000 40 -6.3860 1.00000 41 -6.3781 1.00000 42 -6.3741 1.00000 43 -6.3446 1.00000 44 -6.3301 1.00000 45 -6.3257 1.00000 46 -6.2954 1.00000 47 -6.0936 1.00000 48 -6.0867 1.00000 49 -6.0833 1.00000 50 -6.0788 1.00000 51 -6.0751 1.00000 52 -6.0733 1.00000 53 -5.9642 1.00000 54 -5.9609 1.00000 55 -5.9514 1.00000 56 -5.9040 1.00000 57 -5.9019 1.00000 58 -5.8953 1.00000 59 -5.8942 1.00000 60 -5.8916 1.00000 61 -5.8687 1.00000 62 -5.6121 1.00000 63 -5.6062 1.00000 64 -5.6023 1.00000 65 -5.5966 1.00000 66 -5.5942 1.00000 67 -5.5928 1.00000 68 -5.5901 1.00000 69 -5.5857 1.00000 70 -5.5667 1.00000 71 -5.5541 1.00000 72 -5.5450 1.00000 73 -5.5407 1.00000 74 -5.4701 1.00000 75 -5.4590 1.00000 76 -5.4491 1.00000 77 -5.4371 1.00000 78 -5.4351 1.00000 79 -5.4327 1.00000 80 -5.4035 1.00000 81 -5.3345 1.00000 82 -5.3264 1.00000 83 -5.3145 1.00000 84 -5.1794 1.00000 85 -5.1091 1.00000 86 -5.0975 1.00000 87 -5.0826 1.00000 88 -5.0206 1.00000 89 -4.9800 1.00000 90 -4.9741 1.00000 91 -4.9697 1.00000 92 -4.9672 1.00000 93 -4.9637 1.00000 94 -4.9552 1.00000 95 -4.9490 1.00000 96 -4.9438 1.00000 97 -4.9288 1.00000 98 -4.9268 1.00000 99 -4.8379 1.00000 100 -4.8249 1.00000 101 -4.8228 1.00000 102 -4.7364 1.00000 103 -4.6753 1.00000 104 -4.6424 1.00000 105 -4.6358 1.00000 106 -4.6271 1.00000 107 -4.6169 1.00000 108 -4.6064 1.00000 109 -4.5992 1.00000 110 -4.5399 1.00000 111 -4.4721 1.00000 112 -4.4684 1.00000 113 -4.4281 1.00000 114 -4.3535 1.00000 115 -4.3494 1.00000 116 -4.3371 1.00000 117 -4.2565 1.00000 118 -4.2536 1.00000 119 -4.2486 1.00000 120 -4.2458 1.00000 121 -4.2438 1.00000 122 -4.2413 1.00000 123 -4.2368 1.00000 124 -4.2352 1.00000 125 -4.2318 1.00000 126 -4.2279 1.00000 127 -4.2241 1.00000 128 -4.1943 1.00000 129 -3.9815 1.00000 130 -3.9645 1.00000 131 -3.9555 1.00000 132 -3.9327 1.00000 133 -3.9241 1.00000 134 -3.9186 1.00000 135 -3.9158 1.00000 136 -3.9089 1.00000 137 -3.8994 1.00000 138 -3.8738 1.00000 139 -3.8523 1.00000 140 -3.8083 1.00000 141 -3.7914 1.00000 142 -3.7794 1.00000 143 -3.7688 1.00000 144 -3.7681 1.00000 145 -3.7594 1.00000 146 -3.7481 1.00000 147 -3.7214 1.00000 148 -3.6805 1.00000 149 -3.6772 1.00000 150 -3.6750 1.00000 151 -3.6692 1.00000 152 -3.6675 1.00000 153 -3.6590 1.00000 154 -3.6504 1.00000 155 -3.6434 1.00000 156 -3.6356 1.00000 157 -3.6075 1.00000 158 -3.6023 1.00000 159 -3.5925 1.00000 160 -3.5843 1.00000 161 -3.5800 1.00000 162 -3.5667 1.00000 163 -3.5312 1.00000 164 -3.5219 1.00000 165 -3.5012 1.00000 166 -3.4685 1.00000 167 -3.4641 1.00000 168 -3.4230 1.00000 169 -3.3860 1.00000 170 -3.3830 1.00000 171 -3.3800 1.00000 172 -3.3754 1.00000 173 -3.3698 1.00000 174 -3.3662 1.00000 175 -3.3639 1.00000 176 -3.3616 1.00000 177 -3.3496 1.00000 178 -3.3350 1.00000 179 -3.3301 1.00000 180 -3.3193 1.00000 181 -3.2898 1.00000 182 -3.2868 1.00000 183 -3.2805 1.00000 184 -3.2464 1.00000 185 -3.2369 1.00000 186 -3.2265 1.00000 187 -3.2099 1.00000 188 -3.2054 1.00000 189 -3.1948 1.00000 190 -3.1695 1.00000 191 -3.1336 1.00000 192 -3.0956 1.00000 193 -3.0624 1.00000 194 -3.0604 1.00000 195 -3.0561 1.00000 196 -3.0402 1.00000 197 -2.9597 1.00000 198 -2.9554 1.00000 199 -2.9412 1.00000 200 -2.9355 1.00000 201 -2.9274 1.00000 202 -2.9131 1.00000 203 -2.8784 1.00000 204 -2.8702 1.00000 205 -2.8461 1.00000 206 -2.7980 1.00000 207 -2.7657 1.00000 208 -2.7594 1.00000 209 -2.6680 1.00000 210 -2.6494 1.00000 211 -2.6453 1.00000 212 -2.5613 1.00000 213 -2.5005 1.00000 214 -2.4001 1.00000 215 -2.3880 1.00000 216 -2.3564 1.00000 217 -2.3184 1.00000 218 -2.3123 1.00000 219 -2.3066 1.00000 220 -2.3031 1.00000 221 -2.2984 1.00000 222 -2.2913 1.00000 223 -2.2728 1.00000 224 -2.2634 1.00000 225 -2.2575 1.00000 226 -2.2158 1.00000 227 -2.2100 1.00000 228 -2.2003 1.00000 229 -2.1895 1.00000 230 -2.1686 1.00000 231 -2.1651 1.00000 232 -2.1555 1.00000 233 -2.1518 1.00000 234 -2.1455 1.00000 235 -2.1388 1.00000 236 -2.1261 1.00000 237 -2.1140 1.00000 238 -2.1085 1.00000 239 -2.0483 1.00000 240 -2.0390 1.00000 241 -2.0292 1.00000 242 -2.0179 1.00000 243 -2.0128 1.00000 244 -2.0051 1.00000 245 -1.9888 1.00000 246 -1.9671 1.00000 247 -1.9073 1.00000 248 -1.8969 1.00000 249 -1.8911 1.00000 250 -1.8819 1.00000 251 -1.8762 1.00000 252 -1.8702 1.00000 253 -1.8607 1.00000 254 -1.8558 1.00000 255 -1.8443 1.00000 256 -1.8314 1.00000 257 -1.8214 1.00000 258 -1.8006 1.00000 259 -1.7819 1.00000 260 -1.7777 1.00000 261 -1.7691 1.00000 262 -1.5612 1.00000 263 -1.5419 1.00000 264 -1.5022 1.00000 265 -1.4440 1.00000 266 -1.4399 1.00000 267 -1.4347 1.00000 268 -1.3914 1.00000 269 -1.3852 1.00000 270 -1.3770 1.00000 271 -1.3736 1.00000 272 -1.3704 1.00000 273 -1.3467 1.00000 274 -1.2833 1.00000 275 -1.2787 1.00000 276 -1.2566 1.00000 277 -1.1790 1.00000 278 -1.1728 1.00000 279 -1.1665 1.00000 280 -1.1622 1.00000 281 -1.1570 1.00000 282 -1.1558 1.00000 283 -1.1416 1.00000 284 -1.1344 1.00000 285 -1.1099 1.00000 286 -1.0507 1.00000 287 -1.0296 1.00000 288 -1.0180 1.00000 289 -1.0130 1.00000 290 -1.0092 1.00000 291 -1.0053 1.00000 292 -0.9993 1.00000 293 -0.9944 1.00000 294 -0.9920 1.00000 295 -0.9887 1.00000 296 -0.9834 1.00000 297 -0.9661 1.00000 298 -0.9567 1.00000 299 -0.9528 1.00000 300 -0.9446 1.00000 301 -0.9013 1.00000 302 -0.8937 1.00000 303 -0.8659 1.00000 304 -0.7903 1.00000 305 -0.7214 1.00000 306 -0.7157 1.00000 307 -0.7027 1.00000 308 -0.6941 1.00000 309 -0.6904 1.00000 310 -0.6497 1.00000 311 -0.5957 1.00000 312 -0.5933 1.00000 313 -0.5843 1.00000 314 -0.5301 1.00000 315 -0.5229 1.00000 316 -0.5134 1.00000 317 -0.5120 1.00000 318 -0.5065 1.00000 319 -0.4926 1.00000 320 -0.4832 1.00000 321 -0.4751 1.00000 322 -0.4677 1.00000 323 -0.4285 1.00000 324 -0.4217 1.00000 325 -0.4147 1.00000 326 -0.4117 1.00000 327 -0.4022 1.00000 328 -0.3931 1.00000 329 -0.3792 1.00000 330 -0.3695 1.00000 331 -0.3613 1.00000 332 -0.3563 1.00000 333 -0.3528 1.00001 334 -0.3478 1.00001 335 -0.3450 1.00002 336 -0.3437 1.00002 337 -0.3383 1.00004 338 -0.3376 1.00005 339 -0.3321 1.00009 340 -0.3200 1.00033 341 -0.3044 1.00144 342 -0.2999 1.00211 343 -0.1778 0.43144 344 -0.0824 -0.00826 345 -0.0719 -0.00398 346 -0.0678 -0.00292 347 -0.0621 -0.00183 348 -0.0534 -0.00084 349 -0.0366 -0.00016 350 -0.0181 -0.00002 351 -0.0130 -0.00001 352 0.0212 -0.00000 353 0.2587 -0.00000 354 0.2645 -0.00000 355 0.2802 -0.00000 356 0.2841 -0.00000 357 0.2856 -0.00000 358 0.2912 -0.00000 359 0.4893 -0.00000 360 0.4959 -0.00000 361 0.5058 -0.00000 362 0.5096 -0.00000 363 0.5136 -0.00000 364 0.5154 -0.00000 365 0.6058 -0.00000 366 0.6216 -0.00000 367 0.6919 -0.00000 368 1.0312 -0.00000 369 1.0414 -0.00000 370 1.1612 0.00000 371 1.4921 0.00000 372 1.5265 0.00000 373 1.5476 0.00000 374 1.5523 0.00000 375 1.5630 0.00000 376 1.7219 0.00000 377 2.5583 0.00000 378 2.5789 0.00000 379 2.6461 0.00000 380 2.6905 0.00000 381 2.7092 0.00000 382 2.8524 0.00000 383 3.1128 0.00000 384 3.1211 0.00000 385 3.1272 0.00000 386 3.5085 0.00000 387 3.5904 0.00000 388 3.5991 0.00000 389 3.6204 0.00000 390 3.7842 0.00000 391 3.8122 0.00000 392 3.8245 0.00000 393 3.8482 0.00000 394 3.9302 0.00000 395 3.9985 0.00000 396 4.0587 0.00000 397 4.0798 0.00000 398 4.0977 0.00000 399 4.4538 0.00000 400 4.4652 0.00000 401 4.4856 0.00000 402 4.5505 0.00000 403 4.7334 0.00000 404 4.7621 0.00000 405 4.7747 0.00000 406 4.8955 0.00000 407 5.2988 0.00000 408 5.3578 0.00000 409 5.3869 0.00000 410 5.4267 0.00000 411 5.5139 0.00000 412 5.5643 0.00000 413 5.7097 0.00000 414 5.7762 0.00000 415 5.7968 0.00000 416 5.8332 0.00000 417 5.8683 0.00000 418 5.9124 0.00000 419 5.9576 0.00000 420 6.0122 0.00000 421 6.0427 0.00000 422 6.0771 0.00000 423 6.1085 0.00000 424 6.2345 0.00000 425 6.2804 0.00000 426 6.3524 0.00000 427 6.3989 0.00000 428 6.4526 0.00000 429 6.4786 0.00000 430 6.5018 0.00000 431 6.5134 0.00000 432 6.5739 0.00000 433 6.6217 0.00000 434 6.6440 0.00000 435 6.6583 0.00000 436 6.6801 0.00000 437 6.8151 0.00000 438 6.9307 0.00000 439 6.9844 0.00000 440 7.0267 0.00000 441 7.1835 0.00000 442 7.3962 0.00000 443 7.5266 0.00000 444 7.5638 0.00000 445 7.6129 0.00000 446 7.6813 0.00000 447 7.9540 0.00000 448 8.4219 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 -6.676 -0.000 0.001 -0.012 0.000 -6.774 -0.000 0.001 -0.000 -6.558 -0.001 -0.001 -0.011 -0.000 -6.658 -0.001 0.001 -0.001 -6.551 0.000 0.001 0.001 -0.001 -6.652 -0.012 -0.001 0.000 -6.560 0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.676 0.000 -0.011 0.001 -6.774 -0.000 0.001 -0.012 0.000 -6.855 -0.000 0.001 -0.000 -6.658 -0.001 -0.001 -0.011 -0.000 -6.743 -0.001 0.001 -0.001 -6.652 0.000 0.001 0.001 -0.001 -6.737 -0.012 -0.001 0.000 -6.661 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.774 0.000 -0.011 0.001 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 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 -0.002 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006 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 0.000 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.676 -0.000 0.001 -0.012 0.000 -6.774 -0.000 0.001 -0.000 -6.557 -0.001 -0.001 -0.011 -0.000 -6.658 -0.001 0.001 -0.001 -6.551 0.000 0.001 0.001 -0.001 -6.652 -0.012 -0.001 0.000 -6.560 0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.676 0.000 -0.011 0.001 -6.774 -0.000 0.001 -0.012 0.000 -6.855 -0.000 0.001 -0.000 -6.658 -0.001 -0.001 -0.011 -0.000 -6.743 -0.001 0.001 -0.001 -6.652 0.000 0.001 0.001 -0.001 -6.737 -0.012 -0.001 0.000 -6.661 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.774 0.000 -0.011 0.001 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036 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 -0.002 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006 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 0.000 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.139 -0.002 0.004 -0.222 0.004 -2.108 0.001 -0.002 0.045 -0.002 -0.003 0.001 -0.000 -0.001 -0.050 0.000 -0.002 4.044 -0.023 -0.007 -0.226 0.001 -2.226 0.014 0.003 0.057 -0.006 0.002 -0.261 -0.000 -0.001 0.015 0.004 -0.023 4.304 0.006 -0.001 -0.002 0.014 -2.730 -0.005 0.001 0.860 -0.142 -0.002 -0.320 -0.001 0.000 -0.222 -0.007 0.006 4.005 0.000 0.053 0.003 -0.005 -2.203 -0.000 0.000 0.000 -0.001 -0.001 -0.264 0.000 0.004 -0.226 -0.001 0.000 3.145 -0.002 0.048 0.001 -0.000 -2.113 -0.003 0.001 -0.050 -0.001 -0.000 0.003 -2.108 0.001 -0.002 0.053 -0.002 2.707 -0.000 0.001 0.074 0.001 0.002 -0.000 0.000 0.001 0.049 0.000 0.001 -2.226 0.014 0.003 0.048 -0.000 2.243 -0.008 -0.002 0.071 0.004 -0.001 0.248 0.000 0.001 -0.017 -0.002 0.014 -2.730 -0.005 0.001 0.001 -0.008 2.930 0.005 -0.000 -0.749 0.100 0.002 0.375 0.001 -0.000 0.045 0.003 -0.005 -2.203 -0.000 0.074 -0.002 0.005 2.229 -0.000 0.000 -0.000 0.001 0.001 0.251 -0.000 -0.002 0.057 0.001 -0.000 -2.113 0.001 0.071 -0.000 -0.000 2.713 0.001 0.000 0.050 0.001 -0.000 -0.003 -0.003 -0.006 0.860 0.000 -0.003 0.002 0.004 -0.749 0.000 0.001 2.315 -0.469 -0.000 0.188 -0.000 0.000 0.001 0.002 -0.142 0.000 0.001 -0.000 -0.001 0.100 -0.000 0.000 -0.469 0.118 -0.000 -0.068 -0.000 -0.000 -0.000 -0.261 -0.002 -0.001 -0.050 0.000 0.248 0.002 0.001 0.050 -0.000 -0.000 0.279 0.000 0.000 -0.014 -0.001 -0.000 -0.320 -0.001 -0.001 0.001 0.000 0.375 0.001 0.001 0.188 -0.068 0.000 0.152 0.000 -0.000 -0.050 -0.001 -0.001 -0.264 -0.000 0.049 0.001 0.001 0.251 -0.000 -0.000 -0.000 0.000 0.000 0.279 -0.000 0.000 0.015 0.000 0.000 0.003 0.000 -0.017 -0.000 -0.000 -0.003 0.000 -0.000 -0.014 -0.000 -0.000 0.001 0.000 0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000 0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 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) -37.82414 E6 (eV) : -20.0098 E8 (eV) : -17.8143 % 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 392246.31020392081.38183************ -234.09913 -154.99137 125.20115 Hartree402575.63138402401.51875************ -197.96726 -132.54149 94.09532 E(xc) -2991.47116 -2991.28488 -3009.61783 -0.12859 -0.16460 0.09195 Local ************************813602.68224 430.54055 291.26745 -214.70664 n-local 304.78763 301.70960 244.57132 0.60442 1.74349 2.12133 augment 3338.01275 3338.70619 3448.39556 -0.27657 -1.04006 -0.74067 Kinetic 9879.80804 9861.87150 10141.21060 1.08786 -3.45758 -5.58498 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.79659 -39.74265 -26.91179 0.02691 0.01908 -0.01190 ------------------------------------------------------------------------------------- Total -67.83088 -67.91574 -3.21683 -0.21183 0.83492 0.46556 in kB -35.14027 -35.18423 -1.66650 -0.10974 0.43253 0.24119 external pressure = -24.00 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 ----------------------------------------------------------------------------------------------- -.534E-01 -.685E+00 0.288E+04 0.391E-01 0.673E+00 -.288E+04 0.141E-01 0.158E-01 -.106E+01 -.830E-03 -.310E-02 -.106E+00 0.492E+00 0.784E+00 0.288E+04 -.501E+00 -.768E+00 -.288E+04 0.895E-02 -.183E-01 -.996E+00 -.150E-02 0.383E-02 -.107E+00 0.184E+01 -.672E+00 0.288E+04 -.180E+01 0.658E+00 -.287E+04 -.444E-01 0.216E-01 -.104E+01 0.138E-02 -.128E-02 -.105E+00 0.150E+01 0.142E+01 0.287E+04 -.150E+01 -.139E+01 -.287E+04 0.568E-04 -.394E-01 -.104E+01 0.222E-02 0.492E-02 -.107E+00 -.418E+00 -.764E+00 0.288E+04 0.388E+00 0.741E+00 -.288E+04 0.267E-01 0.289E-01 -.107E+01 0.821E-03 -.470E-02 -.104E+00 0.842E+00 0.330E+01 0.288E+04 -.827E+00 -.319E+01 -.288E+04 -.157E-01 -.116E+00 -.105E+01 0.303E-02 0.375E-02 -.105E+00 0.175E+01 -.362E+00 0.288E+04 -.168E+01 0.341E+00 -.288E+04 -.792E-01 0.266E-01 -.105E+01 0.202E-02 -.240E-02 -.104E+00 0.282E+00 0.107E+01 0.288E+04 -.304E+00 -.105E+01 -.288E+04 0.224E-01 -.217E-01 -.105E+01 -.168E-03 0.297E-02 -.105E+00 -.520E+00 0.617E+00 0.287E+04 0.552E+00 -.597E+00 -.287E+04 -.301E-01 -.222E-01 -.106E+01 0.140E-02 0.348E-02 -.109E+00 -.176E+01 -.160E+01 0.288E+04 0.173E+01 0.157E+01 -.288E+04 0.374E-01 0.320E-01 -.105E+01 -.960E-03 -.499E-02 -.108E+00 -.143E+01 0.235E-01 0.288E+04 0.142E+01 -.285E-01 -.288E+04 0.149E-01 0.526E-02 -.100E+01 -.212E-02 0.236E-02 -.110E+00 -.171E-01 -.124E+01 0.288E+04 0.294E-01 0.126E+01 -.288E+04 -.951E-02 -.755E-02 -.943E+00 0.408E-03 -.275E-02 -.107E+00 -.540E-01 0.115E+01 0.288E+04 0.865E-01 -.113E+01 -.288E+04 -.327E-01 -.189E-01 -.108E+01 0.845E-03 0.318E-02 -.107E+00 0.131E+00 -.726E+00 0.288E+04 -.104E+00 0.753E+00 -.288E+04 -.222E-01 -.201E-01 -.106E+01 -.340E-03 -.260E-02 -.106E+00 -.105E+01 0.108E+00 0.288E+04 0.103E+01 -.105E+00 -.288E+04 0.237E-01 -.390E-02 -.100E+01 -.370E-02 0.245E-02 -.108E+00 -.123E+01 -.152E+01 0.288E+04 0.119E+01 0.151E+01 -.288E+04 0.418E-01 0.112E-01 -.106E+01 -.248E-02 -.515E-02 -.106E+00 0.111E+00 -.124E+01 0.107E+04 -.987E-01 0.126E+01 -.107E+04 -.115E-01 -.161E-01 -.377E+00 -.273E-02 -.686E-02 -.357E+00 -.154E+01 -.471E-01 0.108E+04 0.154E+01 0.598E-01 -.108E+04 -.112E-01 -.124E-01 -.420E+00 -.117E-02 -.464E-02 -.352E+00 -.219E+01 -.175E+01 0.108E+04 0.216E+01 0.181E+01 -.107E+04 0.408E-01 -.511E-01 -.366E+00 -.324E-02 -.507E-02 -.353E+00 0.289E+01 0.179E+00 0.108E+04 -.285E+01 -.139E+00 -.108E+04 -.436E-01 -.336E-01 -.346E+00 -.247E-02 -.588E-02 -.356E+00 -.159E-01 0.136E+01 0.107E+04 0.385E-02 -.136E+01 -.107E+04 0.148E-01 -.448E-02 -.372E+00 -.434E-02 0.148E-02 -.363E+00 0.282E+01 0.321E+01 0.108E+04 -.280E+01 -.321E+01 -.107E+04 -.285E-01 -.124E-01 -.387E+00 -.444E-02 0.312E-02 -.363E+00 0.967E+00 -.931E+00 0.107E+04 -.959E+00 0.949E+00 -.107E+04 -.265E-02 -.210E-01 -.326E+00 -.204E-02 0.185E-02 -.359E+00 0.108E+01 0.220E+01 0.108E+04 -.104E+01 -.224E+01 -.108E+04 -.500E-01 0.164E-01 -.382E+00 -.885E-03 0.359E-02 -.358E+00 -.288E+01 0.696E-01 0.107E+04 0.282E+01 0.103E-01 -.107E+04 0.600E-01 -.834E-01 -.437E+00 0.280E-02 0.318E-03 -.353E+00 -.545E+00 -.573E+01 0.106E+04 0.535E+00 0.574E+01 -.106E+04 0.690E-02 -.912E-02 -.385E+00 0.339E-02 -.207E-02 -.354E+00 0.167E+01 0.548E+00 0.107E+04 -.168E+01 -.539E+00 -.107E+04 -.118E-02 -.904E-02 -.364E+00 0.865E-03 -.162E-02 -.357E+00 0.246E+01 -.467E+01 0.107E+04 -.242E+01 0.469E+01 -.107E+04 -.442E-01 -.141E-01 -.359E+00 0.261E-02 -.348E-02 -.357E+00 -.257E+01 0.337E+01 0.108E+04 0.257E+01 -.337E+01 -.108E+04 -.468E-02 -.218E-01 -.409E+00 0.446E-02 0.584E-02 -.358E+00 -.833E+00 0.948E+00 0.107E+04 0.825E+00 -.973E+00 -.107E+04 0.297E-02 0.210E-01 -.407E+00 0.280E-02 0.365E-02 -.362E+00 -.111E+01 0.441E+01 0.108E+04 0.106E+01 -.440E+01 -.108E+04 0.578E-01 -.201E-01 -.398E+00 0.874E-03 0.552E-02 -.362E+00 -.191E-01 -.113E+01 0.106E+04 0.432E-01 0.101E+01 -.106E+04 -.266E-01 0.123E+00 -.450E+00 0.358E-02 0.397E-02 -.360E+00 0.134E+02 0.182E+02 -.738E+03 -.134E+02 -.182E+02 0.738E+03 -.653E-01 -.508E-01 0.319E+00 0.996E-04 0.812E-02 -.366E+00 0.189E+02 -.224E+01 -.742E+03 -.189E+02 0.229E+01 0.742E+03 -.106E+00 -.724E-01 0.229E+00 0.305E-03 -.291E-02 -.363E+00 0.792E+01 0.958E+01 -.751E+03 -.800E+01 -.956E+01 0.751E+03 0.627E-01 -.384E-01 0.482E+00 -.692E-02 0.403E-02 -.367E+00 -.678E+00 -.311E+01 -.754E+03 0.658E+00 0.305E+01 0.753E+03 0.157E-01 0.581E-01 0.462E+00 -.679E-02 -.763E-02 -.361E+00 0.477E+01 0.153E+02 -.760E+03 -.473E+01 -.153E+02 0.760E+03 -.399E-01 -.274E-01 0.395E+00 0.105E-02 0.313E-02 -.364E+00 -.555E+01 -.780E+01 -.765E+03 0.552E+01 0.778E+01 0.765E+03 0.322E-01 0.322E-01 0.411E+00 -.739E-02 -.115E-01 -.360E+00 0.317E+01 0.432E+01 -.767E+03 -.319E+01 -.434E+01 0.767E+03 0.231E-01 0.131E-01 0.426E+00 -.670E-02 -.943E-03 -.365E+00 0.761E+01 -.490E+01 -.762E+03 -.759E+01 0.495E+01 0.762E+03 -.380E-01 -.420E-01 0.353E+00 0.956E-03 -.696E-02 -.362E+00 -.177E+02 -.851E+01 -.741E+03 0.176E+02 0.845E+01 0.741E+03 0.478E-01 0.587E-01 0.422E+00 -.112E-02 -.305E-02 -.357E+00 -.777E+01 0.163E+02 -.732E+03 0.785E+01 -.162E+02 0.732E+03 -.767E-01 -.886E-01 0.490E+00 0.755E-02 0.115E-01 -.361E+00 -.125E+01 -.674E+01 -.739E+03 0.107E+01 0.689E+01 0.739E+03 0.156E+00 -.180E+00 0.139E-01 0.775E-02 0.174E-02 -.358E+00 -.134E+02 0.699E+01 -.760E+03 0.133E+02 -.700E+01 0.760E+03 0.384E-01 -.172E-01 0.352E+00 -.725E-03 0.769E-02 -.361E+00 -.702E+01 -.198E+02 -.753E+03 0.701E+01 0.197E+02 0.753E+03 0.361E-02 0.445E-01 0.358E+00 -.616E-03 -.927E-02 -.359E+00 -.378E+01 -.224E+01 -.765E+03 0.372E+01 0.223E+01 0.765E+03 0.562E-01 -.218E-01 0.477E+00 -.683E-03 0.280E-02 -.365E+00 0.543E+01 -.232E+02 -.779E+03 -.541E+01 0.229E+02 0.780E+03 -.383E-01 0.403E+00 -.170E+00 0.703E-02 -.380E-02 -.359E+00 -.401E+01 0.778E+01 -.756E+03 0.407E+01 -.776E+01 0.756E+03 -.637E-01 -.392E-01 0.504E+00 0.636E-02 0.699E-02 -.364E+00 0.281E+02 0.623E+02 -.243E+04 -.278E+02 -.627E+02 0.243E+04 -.347E+00 0.394E+00 0.118E+01 0.732E-02 0.922E-02 -.115E+00 0.372E+02 0.618E+02 -.260E+04 -.371E+02 -.619E+02 0.260E+04 -.558E-01 0.533E-01 0.105E+01 -.105E-02 0.208E-02 -.111E+00 0.770E+02 0.503E+02 -.253E+04 -.773E+02 -.510E+02 0.253E+04 0.317E+00 0.668E+00 0.134E+01 -.199E-02 0.479E-02 -.120E+00 -.490E+01 0.835E+02 -.256E+04 0.490E+01 -.834E+02 0.256E+04 0.762E-02 -.720E-01 0.731E+00 0.588E-02 0.787E-02 -.110E+00 0.379E+02 -.777E+02 -.241E+04 -.375E+02 0.781E+02 0.241E+04 -.347E+00 -.290E+00 0.196E+01 0.630E-02 -.883E-03 -.107E+00 0.199E+02 -.244E+02 -.260E+04 -.200E+02 0.247E+02 0.260E+04 0.105E+00 -.352E+00 0.101E+01 0.412E-02 -.219E-02 -.111E+00 0.523E+02 -.170E+02 -.258E+04 -.530E+02 0.171E+02 0.258E+04 0.619E+00 -.847E-01 0.137E+01 -.290E-02 -.482E-02 -.117E+00 0.871E+01 0.903E+01 -.263E+04 -.874E+01 -.896E+01 0.263E+04 0.295E-01 -.800E-01 0.999E+00 -.242E-02 -.687E-02 -.110E+00 0.789E+01 0.105E+02 -.263E+04 -.787E+01 -.105E+02 0.263E+04 -.351E-01 0.533E-02 0.977E+00 -.515E-02 0.927E-03 -.114E+00 -.221E+02 0.122E+02 -.261E+04 0.220E+02 -.122E+02 0.261E+04 0.802E-01 0.179E-01 0.970E+00 -.764E-02 0.290E-02 -.118E+00 -.396E+02 0.241E+02 -.261E+04 0.396E+02 -.241E+02 0.261E+04 0.872E-02 -.352E-01 0.939E+00 0.276E-03 0.748E-02 -.115E+00 -.904E+02 0.239E+02 -.250E+04 0.903E+02 -.240E+02 0.250E+04 0.107E+00 0.147E+00 0.165E+00 0.205E-02 0.719E-02 -.115E+00 -.208E+02 -.396E+02 -.262E+04 0.207E+02 0.395E+02 0.261E+04 0.456E-01 0.455E-01 0.103E+01 -.474E-02 -.104E-01 -.114E+00 -.439E+02 -.872E+02 -.247E+04 0.444E+02 0.869E+02 0.247E+04 -.426E+00 0.271E+00 -.126E+00 0.310E-02 -.356E-02 -.117E+00 -.783E+01 -.685E+02 -.260E+04 0.802E+01 0.687E+02 0.260E+04 -.198E+00 -.254E+00 0.967E+00 0.297E-02 -.610E-02 -.114E+00 -.562E+02 -.355E+02 -.259E+04 0.561E+02 0.355E+02 0.259E+04 0.274E-01 0.248E-01 0.996E+00 -.685E-02 -.746E-02 -.116E+00 -.194E+02 0.314E+02 -.225E+03 0.193E+02 -.321E+02 0.216E+03 -.474E-01 0.653E+00 0.783E+01 0.223E-03 0.146E-03 0.904E-02 -.166E+02 -.169E+02 -.236E+03 0.167E+02 0.167E+02 0.231E+03 -.318E-01 0.430E+00 0.582E+01 0.311E-03 -.105E-03 0.827E-02 0.605E+00 0.392E+02 -.318E+03 0.262E+01 -.441E+02 0.321E+03 -.332E+01 0.518E+01 -.225E+01 0.657E-03 -.800E-03 0.987E-02 -.114E+02 -.878E+02 -.347E+03 0.140E+02 0.944E+02 0.351E+03 -.271E+01 -.680E+01 -.363E+01 0.531E-03 0.146E-02 0.106E-01 -.141E+03 -.269E+03 -.176E+04 0.154E+03 0.304E+03 0.178E+04 -.132E+02 -.345E+02 -.155E+02 0.206E-02 0.195E-02 0.599E-01 0.167E+03 -.621E+02 -.188E+04 -.201E+03 0.531E+02 0.186E+04 0.347E+02 0.914E+01 0.159E+02 -.176E-02 -.724E-03 0.582E-01 -.201E+03 0.231E+03 -.176E+04 0.224E+03 -.256E+03 0.178E+04 -.231E+02 0.254E+02 -.233E+02 0.233E-02 -.857E-03 0.613E-01 0.261E+03 0.137E+03 -.174E+04 -.300E+03 -.152E+03 0.173E+04 0.397E+02 0.151E+02 0.113E+02 -.446E-03 -.891E-03 0.621E-01 -.577E+02 -.605E+01 -.191E+04 0.545E+02 0.671E+01 0.193E+04 0.271E+01 -.109E+01 -.179E+02 0.153E-02 0.321E-03 0.631E-01 ----------------------------------------------------------------------------------------------- -.346E+02 -.137E+02 0.381E+02 0.853E-13 0.711E-13 -.164E-10 0.346E+02 0.137E+02 -.234E+02 0.494E-02 0.192E-03 -.147E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96068 6.34638 0.04884 -0.000998 0.001460 -0.005576 9.57629 8.74895 0.04781 -0.001280 0.001617 -0.006372 8.19091 6.34743 0.05840 -0.001978 0.006819 0.013583 6.80414 8.74790 0.05888 0.000372 -0.000302 0.015093 12.34567 3.94586 0.04799 -0.002291 0.001855 -0.018257 10.96172 1.54790 0.04857 0.001843 -0.001342 -0.000539 9.57720 3.94663 0.05125 -0.000208 0.003744 0.001007 2.64557 1.54738 0.04328 0.000995 0.001533 -0.017089 15.12007 8.74826 0.05964 0.003310 0.001199 0.015304 13.73196 6.34798 0.05363 0.003202 0.006147 -0.005848 12.34605 8.74799 0.05363 0.001489 0.002613 -0.002161 5.41904 6.34724 0.05612 0.003145 0.007015 0.023797 8.19088 1.54704 0.05059 0.000714 0.001403 -0.001017 6.80550 3.94694 0.05936 0.004647 0.004051 0.003315 5.41784 1.54587 0.05398 0.001881 0.001317 -0.005651 4.03221 3.94537 0.05373 0.002213 0.003697 -0.016016 12.34664 7.14476 2.34619 -0.002570 -0.000160 -0.011690 10.95926 4.74299 2.34789 -0.008249 -0.004373 -0.007445 9.57309 7.14840 2.34676 0.003739 0.001976 0.001387 13.73426 4.74496 2.34095 -0.004806 0.000064 -0.018072 10.96025 9.54449 2.34973 -0.001736 -0.004099 -0.005174 4.03320 2.34375 2.34530 -0.007688 -0.007201 -0.022849 8.19056 9.54535 2.34239 0.003335 -0.001801 -0.002381 12.34607 2.34064 2.34255 -0.015563 -0.015291 -0.022009 8.18432 4.74865 2.35755 0.005272 -0.003154 0.004920 6.79825 7.14144 2.36616 0.000369 -0.000218 0.029942 5.41776 4.74619 2.35689 -0.003772 -0.001719 -0.007056 15.12299 7.14227 2.35903 -0.003627 -0.004022 0.016344 9.57545 2.34290 2.34745 0.002360 -0.010569 -0.004293 13.73137 9.54312 2.34866 -0.002746 -0.000902 0.002935 6.80175 2.34403 2.34986 0.009756 -0.007684 -0.009759 16.50519 9.53384 2.35911 0.001172 -0.001770 0.006974 5.42180 3.13568 4.60695 -0.008460 -0.019314 -0.039381 4.02666 5.53526 4.60777 -0.008976 -0.022496 -0.032905 2.63417 3.13494 4.59067 -0.020834 -0.014545 -0.049092 12.33943 5.53264 4.59587 -0.012137 -0.008583 -0.030400 6.80718 0.74101 4.60601 0.002274 -0.005238 -0.022617 10.95838 7.93509 4.60431 0.000472 -0.000357 -0.024488 4.02811 0.73809 4.60249 -0.005162 -0.004252 -0.026018 13.73022 7.94301 4.60557 -0.007517 -0.006182 -0.017419 9.57090 5.53385 4.61039 0.002440 -0.007258 -0.021341 8.19454 3.14125 4.60819 0.009481 -0.011354 -0.019268 6.79614 5.54041 4.63628 -0.012948 -0.028076 -0.032471 10.95520 3.13699 4.61223 -0.014759 -0.012125 -0.017661 8.18922 7.93905 4.60994 -0.004763 0.006566 -0.020463 1.25358 0.73523 4.60145 -0.004877 -0.021928 -0.010208 5.41668 7.91701 4.65298 -0.006419 0.005145 -0.021603 9.57743 0.73837 4.60246 0.000458 -0.009993 -0.007427 6.81286 3.90153 6.90612 -0.010058 -0.034759 0.015577 5.41589 1.51983 6.90319 -0.013057 -0.025080 0.011460 4.00756 3.89088 6.86428 -0.017123 -0.017105 -0.009444 8.18638 1.52782 6.91451 0.009356 -0.018404 0.008296 5.39946 6.30098 6.93822 0.014774 0.011092 0.056918 15.10499 8.74607 6.90143 -0.013250 -0.010840 0.035309 13.69791 6.33220 6.87423 -0.017258 -0.012992 -0.000979 12.33798 8.73507 6.90109 -0.006216 -0.014712 0.017674 2.63950 1.52290 6.90111 -0.021503 -0.023109 0.005035 12.33513 3.92554 6.90447 -0.016363 -0.008168 0.008312 10.95668 1.53070 6.90636 -0.005320 -0.008083 0.031792 9.57249 3.92555 6.93654 0.009576 0.000682 -0.003809 9.57021 8.72689 6.90128 -0.005026 -0.005038 0.020832 8.19867 6.32611 6.91505 0.015360 -0.028950 0.091955 6.80930 8.73751 6.90759 -0.005410 -0.002009 0.039618 10.95220 6.32737 6.90520 -0.009600 -0.001289 0.020947 8.78754 3.21511 9.24539 -0.132368 -0.035974 -0.855667 8.33515 5.62568 9.03643 0.003049 0.200430 0.724510 5.61300 5.12573 9.43613 -0.088681 0.364853 0.019379 5.40606 6.71620 9.51761 -0.055579 -0.182535 0.032884 8.35277 5.73257 10.07759 0.020597 -0.062864 -0.575309 5.06042 5.91229 9.07349 0.302019 0.178803 0.329271 8.80703 3.26212 10.22553 0.311499 0.038140 1.082476 6.48469 4.08558 10.30771 0.341391 0.292926 0.208327 7.84932 4.40532 10.84148 -0.511383 -0.416930 -0.867950 ----------------------------------------------------------------------------------- total drift: 0.000382 -0.000052 -0.007699 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6983157267 eV energy without entropy= -455.6981459810 energy(sigma->0) = -455.69825914 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.790 2 0.375 0.214 7.201 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.214 7.201 7.790 5 0.374 0.213 7.203 7.791 6 0.375 0.212 7.204 7.791 7 0.375 0.213 7.203 7.791 8 0.374 0.213 7.203 7.790 9 0.375 0.214 7.201 7.790 10 0.375 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.376 0.212 7.202 7.790 13 0.375 0.213 7.202 7.790 14 0.375 0.214 7.201 7.790 15 0.375 0.214 7.201 7.790 16 0.375 0.214 7.202 7.790 17 0.365 0.273 7.196 7.835 18 0.365 0.273 7.195 7.833 19 0.365 0.272 7.197 7.834 20 0.365 0.273 7.200 7.837 21 0.366 0.273 7.196 7.835 22 0.365 0.273 7.196 7.835 23 0.365 0.272 7.198 7.835 24 0.365 0.273 7.195 7.833 25 0.364 0.272 7.200 7.836 26 0.365 0.272 7.196 7.833 27 0.365 0.273 7.197 7.835 28 0.365 0.273 7.196 7.834 29 0.365 0.272 7.194 7.832 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.196 7.835 32 0.364 0.271 7.200 7.836 33 0.366 0.274 7.199 7.838 34 0.366 0.275 7.200 7.841 35 0.366 0.274 7.199 7.839 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.836 38 0.365 0.272 7.199 7.836 39 0.365 0.272 7.199 7.836 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.201 7.838 42 0.365 0.272 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.272 7.201 7.838 45 0.365 0.272 7.203 7.839 46 0.365 0.272 7.199 7.837 47 0.366 0.275 7.192 7.833 48 0.366 0.273 7.199 7.837 49 0.373 0.216 7.217 7.806 50 0.376 0.216 7.204 7.795 51 0.376 0.215 7.216 7.807 52 0.377 0.218 7.203 7.799 53 0.358 0.246 7.164 7.769 54 0.375 0.213 7.211 7.799 55 0.374 0.213 7.213 7.800 56 0.376 0.216 7.202 7.795 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.204 7.794 59 0.376 0.216 7.203 7.794 60 0.378 0.220 7.210 7.808 61 0.376 0.216 7.202 7.794 62 0.381 0.222 7.217 7.820 63 0.374 0.213 7.210 7.797 64 0.376 0.216 7.202 7.795 65 1.151 0.655 0.348 2.153 66 1.080 0.594 0.293 1.968 67 1.097 0.693 0.321 2.110 68 1.165 0.613 0.345 2.123 69 0.151 0.631 0.000 0.782 70 0.147 0.639 0.000 0.786 71 0.150 0.637 0.000 0.787 72 0.152 0.628 0.000 0.781 73 0.518 0.670 0.098 1.286 -------------------------------------------------- tot 29.30 21.39 462.25 512.93 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 0.01 0.01 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): 5598.389 User time (sec): 4596.025 System time (sec): 1002.364 Elapsed time (sec): 5601.751 Maximum memory used (kb): 217852. Average memory used (kb): N/A Minor page faults: 125354 Major page faults: 0 Voluntary context switches: 2715