vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.18 03:09:51 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 11 2.77 5 2.77 2 2.77 17 2.79 19 2.79 18 2.79 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.79 21 2.79 3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.79 26 2.79 4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.79 32 2.79 26 2.79 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.79 18 2.79 20 2.79 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.79 32 2.79 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.79 25 2.79 8 0.158 0.161 0.002- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.79 23 2.79 22 2.79 9 0.908 0.911 0.002- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.79 28 2.79 11 0.658 0.911 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 9 2.77 13 2.77 30 2.79 17 2.79 21 2.79 12 0.158 0.661 0.002- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.79 13 0.658 0.161 0.002- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.79 31 2.79 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.79 25 2.79 27 2.79 15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.79 21 2.79 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.79 22 2.79 27 2.79 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.77 10 2.79 11 2.79 1 2.79 18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77 25 2.78 7 2.79 5 2.79 1 2.79 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77 18 2.77 3 2.79 2 2.79 1 2.79 20 0.991 0.494 0.081- 36 2.76 35 2.76 34 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77 16 2.79 10 2.79 5 2.79 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77 31 2.77 11 2.79 15 2.79 2 2.79 22 0.241 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 20 2.77 21 2.77 24 2.77 23 2.77 15 2.79 16 2.79 8 2.79 23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.79 24 0.991 0.244 0.081- 35 2.76 46 2.76 44 2.76 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.77 8 2.79 6 2.79 5 2.79 25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.78 43 2.78 14 2.79 3 2.79 7 2.79 26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 47 2.77 32 2.77 19 2.77 23 2.78 43 2.78 12 2.79 3 2.79 4 2.79 27 0.241 0.494 0.081- 34 2.76 26 2.77 28 2.77 20 2.77 25 2.77 33 2.77 22 2.77 43 2.77 31 2.77 16 2.79 14 2.79 12 2.79 28 0.992 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 34 2.77 47 2.77 32 2.77 17 2.77 30 2.77 12 2.79 10 2.79 9 2.79 29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.76 18 2.77 31 2.77 30 2.77 24 2.77 25 2.77 32 2.78 13 2.79 7 2.79 6 2.79 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.77 11 2.79 9 2.79 13 2.79 31 0.491 0.244 0.081- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 15 2.79 14 2.79 13 2.79 32 0.991 0.994 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.78 47 2.79 9 2.79 4 2.79 6 2.79 33 0.325 0.327 0.159- 31 2.77 43 2.77 42 2.77 22 2.77 27 2.77 37 2.77 34 2.77 39 2.78 35 2.78 51 2.79 49 2.80 50 2.80 34 0.075 0.577 0.159- 47 2.76 27 2.76 43 2.76 20 2.77 28 2.77 33 2.77 35 2.77 40 2.77 36 2.78 55 2.79 51 2.80 53 2.81 35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 44 2.77 46 2.77 33 2.78 51 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78 40 2.78 55 2.78 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 22 2.76 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 34 2.77 48 2.78 36 2.78 54 2.79 55 2.79 56 2.80 41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 38 2.77 45 2.78 43 2.78 62 2.80 64 2.80 60 2.83 42 0.575 0.327 0.158- 41 2.76 31 2.76 25 2.76 29 2.76 33 2.77 44 2.77 43 2.77 37 2.77 48 2.77 49 2.80 52 2.82 60 2.82 43 0.324 0.577 0.159- 47 2.76 34 2.76 33 2.77 27 2.77 45 2.77 42 2.77 41 2.78 26 2.78 25 2.78 62 2.80 49 2.81 53 2.82 44 0.825 0.326 0.158- 29 2.76 24 2.76 48 2.77 18 2.77 46 2.77 36 2.77 41 2.77 42 2.77 35 2.77 58 2.79 59 2.81 60 2.82 45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 39 2.77 43 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.074 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77 47 2.78 57 2.80 63 2.80 59 2.80 47 0.076 0.825 0.159- 43 2.76 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 46 2.78 48 2.78 32 2.79 54 2.79 63 2.79 53 2.82 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.78 47 2.78 54 2.80 59 2.81 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.80 53 2.80 51 2.80 33 2.80 43 2.81 50 0.409 0.158 0.238- 56 2.76 61 2.76 51 2.77 57 2.77 52 2.77 49 2.77 39 2.80 37 2.80 33 2.80 51 0.158 0.407 0.237- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.79 53 2.79 49 2.80 55 2.80 34 2.80 52 0.659 0.159 0.238- 54 2.75 49 2.75 56 2.77 60 2.77 59 2.77 50 2.77 37 2.80 48 2.81 42 2.82 53 0.157 0.659 0.239- 68 2.53 67 2.78 55 2.79 54 2.79 51 2.79 63 2.79 49 2.80 62 2.81 34 2.81 43 2.82 47 2.82 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 53 2.79 55 2.79 47 2.79 40 2.79 63 2.79 48 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 40 2.79 34 2.79 51 2.80 56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.159 0.159 0.238- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.80 48 2.81 44 2.81 60 0.659 0.409 0.238- 65 2.53 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.82 42 2.82 41 2.83 61 0.409 0.909 0.238- 62 2.76 63 2.76 50 2.76 56 2.77 57 2.77 64 2.77 45 2.80 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80 53 2.81 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.79 45 2.80 46 2.80 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.624 0.338 0.318- 71 0.99 66 2.40 60 2.53 66 0.461 0.583 0.311- 69 1.08 62 2.25 65 2.40 67 0.246 0.536 0.325- 70 1.07 72 1.43 68 1.55 53 2.78 68 0.147 0.695 0.325- 70 0.97 67 1.55 53 2.53 69 0.460 0.590 0.348- 66 1.08 70 0.145 0.614 0.314- 68 0.97 67 1.07 71 0.633 0.342 0.352- 65 0.99 72 0.365 0.438 0.351- 67 1.43 73 0.476 0.455 0.372- 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) 0.657908570 0.660766320 0.002290870 0.407900510 0.910823990 0.002289520 0.407963080 0.660780400 0.002353010 0.157918840 0.910843020 0.002350820 0.907870490 0.410731910 0.002288570 0.907884210 0.160852830 0.002269730 0.658012170 0.410747060 0.002295670 0.157871710 0.160780370 0.002261990 0.907871730 0.910838150 0.002347750 0.907850300 0.660771580 0.002338950 0.657869790 0.910772810 0.002336480 0.157920340 0.660795530 0.002307880 0.657954720 0.160780670 0.002292480 0.407984390 0.410740510 0.002357510 0.407895440 0.160753870 0.002343190 0.157898550 0.410701460 0.002340940 0.741245130 0.744081000 0.080897260 0.741287210 0.494002800 0.080895410 0.491131410 0.744245020 0.080868290 0.991464850 0.494134380 0.080904420 0.491241520 0.994031000 0.080922710 0.241393570 0.244127210 0.080926990 0.241327100 0.994055780 0.080833470 0.991352170 0.244014490 0.080844850 0.490883490 0.494201170 0.081014990 0.241186320 0.743757180 0.081066070 0.241163050 0.494168810 0.081085760 0.991563400 0.743782110 0.081024500 0.741188160 0.244093340 0.080911990 0.741238210 0.993948650 0.080897250 0.491061760 0.244124410 0.080941150 0.991475110 0.993662430 0.080982480 0.325157990 0.326911510 0.158768620 0.075056990 0.576754420 0.158741610 0.074785420 0.326752920 0.158240070 0.824879760 0.576182410 0.158208880 0.574966160 0.076885800 0.158352710 0.574789600 0.826414340 0.158355220 0.324651970 0.076729290 0.158290910 0.824600320 0.826862050 0.158328050 0.574942950 0.576233960 0.158375030 0.574597230 0.327177120 0.158498410 0.324218580 0.576949310 0.159159660 0.824780900 0.326471770 0.158438900 0.324752590 0.826699090 0.158336780 0.074470580 0.076727200 0.158235550 0.075503050 0.825434580 0.159078820 0.824780570 0.077077160 0.158196530 0.410741440 0.407281000 0.238113740 0.408876880 0.158075150 0.237520460 0.158352240 0.406836240 0.237185100 0.658693760 0.158718130 0.237813120 0.157447720 0.658951800 0.238911280 0.906557410 0.910892180 0.237286650 0.905848790 0.659615890 0.237015740 0.657831200 0.909284640 0.237575950 0.158512930 0.158626080 0.237502060 0.908165600 0.408718710 0.237538090 0.908622640 0.159075010 0.237693680 0.659191640 0.408519740 0.238432930 0.408590120 0.908890110 0.237591560 0.410195500 0.659447540 0.237765540 0.158887970 0.910192530 0.237523010 0.658470040 0.658950390 0.237688860 0.624162590 0.338058710 0.318050990 0.461441210 0.583048460 0.310783720 0.246335670 0.535614830 0.324758910 0.146708690 0.695159280 0.325075850 0.459851140 0.589830530 0.347924290 0.144936620 0.613810890 0.313782830 0.633436320 0.342245330 0.351779480 0.364903990 0.438454000 0.351078760 0.475690140 0.454849040 0.371700060 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) 0.65790857 0.66076632 0.00229087 0.40790051 0.91082399 0.00228952 0.40796308 0.66078040 0.00235301 0.15791884 0.91084302 0.00235082 0.90787049 0.41073191 0.00228857 0.90788421 0.16085283 0.00226973 0.65801217 0.41074706 0.00229567 0.15787171 0.16078037 0.00226199 0.90787173 0.91083815 0.00234775 0.90785030 0.66077158 0.00233895 0.65786979 0.91077281 0.00233648 0.15792034 0.66079553 0.00230788 0.65795472 0.16078067 0.00229248 0.40798439 0.41074051 0.00235751 0.40789544 0.16075387 0.00234319 0.15789855 0.41070146 0.00234094 0.74124513 0.74408100 0.08089726 0.74128721 0.49400280 0.08089541 0.49113141 0.74424502 0.08086829 0.99146485 0.49413438 0.08090442 0.49124152 0.99403100 0.08092271 0.24139357 0.24412721 0.08092699 0.24132710 0.99405578 0.08083347 0.99135217 0.24401449 0.08084485 0.49088349 0.49420117 0.08101499 0.24118632 0.74375718 0.08106607 0.24116305 0.49416881 0.08108576 0.99156340 0.74378211 0.08102450 0.74118816 0.24409334 0.08091199 0.74123821 0.99394865 0.08089725 0.49106176 0.24412441 0.08094115 0.99147511 0.99366243 0.08098248 0.32515799 0.32691151 0.15876862 0.07505699 0.57675442 0.15874161 0.07478542 0.32675292 0.15824007 0.82487976 0.57618241 0.15820888 0.57496616 0.07688580 0.15835271 0.57478960 0.82641434 0.15835522 0.32465197 0.07672929 0.15829091 0.82460032 0.82686205 0.15832805 0.57494295 0.57623396 0.15837503 0.57459723 0.32717712 0.15849841 0.32421858 0.57694931 0.15915966 0.82478090 0.32647177 0.15843890 0.32475259 0.82669909 0.15833678 0.07447058 0.07672720 0.15823555 0.07550305 0.82543458 0.15907882 0.82478057 0.07707716 0.15819653 0.41074144 0.40728100 0.23811374 0.40887688 0.15807515 0.23752046 0.15835224 0.40683624 0.23718510 0.65869376 0.15871813 0.23781312 0.15744772 0.65895180 0.23891128 0.90655741 0.91089218 0.23728665 0.90584879 0.65961589 0.23701574 0.65783120 0.90928464 0.23757595 0.15851293 0.15862608 0.23750206 0.90816560 0.40871871 0.23753809 0.90862264 0.15907501 0.23769368 0.65919164 0.40851974 0.23843293 0.40859012 0.90889011 0.23759156 0.41019550 0.65944754 0.23776554 0.15888797 0.91019253 0.23752301 0.65847004 0.65895039 0.23768886 0.62416259 0.33805871 0.31805099 0.46144121 0.58304846 0.31078372 0.24633567 0.53561483 0.32475891 0.14670869 0.69515928 0.32507585 0.45985114 0.58983053 0.34792429 0.14493662 0.61381089 0.31378283 0.63343632 0.34224533 0.35177948 0.36490399 0.43845400 0.35107876 0.47569014 0.45484904 0.37170006 position of ions in cartesian coordinates (Angst): 10.95708960 6.34437158 0.06655530 9.57145749 8.74530928 0.06651608 8.18604741 6.34450677 0.06836062 6.80004162 8.74549200 0.06829699 12.34233909 3.94365720 0.06648848 10.95729936 1.54443423 0.06594113 9.57226928 3.94380266 0.06669475 2.64158532 1.54373850 0.06571627 15.11466609 8.74544524 0.06820780 13.72819731 6.34442208 0.06795214 12.34255778 8.74481788 0.06788038 5.41393283 6.34465204 0.06704948 8.18595649 1.54374138 0.06660208 6.80020038 3.94373977 0.06849135 5.41342611 1.54348406 0.06807532 4.02730762 3.94336483 0.06800996 12.34288422 7.14432047 2.35026063 10.95705510 4.74318564 2.35020688 9.57080806 7.14589532 2.34941898 13.73147857 4.74444901 2.35046865 10.95670459 9.54422438 2.35100001 4.02961262 2.34399618 2.35112436 8.18606618 9.54446231 2.34840738 12.34370254 2.34291390 2.34873799 8.18195416 4.74509030 2.35368097 6.79698794 7.14121130 2.35516497 5.41314964 4.74477959 2.35573701 15.11648055 7.14145067 2.35395726 9.57059669 2.34367098 2.35068857 13.72793598 9.54343370 2.35026034 6.79764295 2.34396930 2.35153574 16.50070041 9.54068554 2.35273648 5.41721075 3.13885262 4.61261156 4.02935772 5.53772830 4.61182686 2.64047638 3.13732991 4.59725591 12.33939565 5.53223612 4.59634976 6.80080386 0.73822177 4.60052837 10.95381931 7.93484700 4.60060129 4.02472827 0.73671904 4.59873293 13.72592723 7.93914570 4.59981194 9.56865741 5.53273108 4.60117682 8.18419064 3.14140288 4.60476131 6.79286730 5.53959954 4.62397222 10.95404149 3.13463044 4.60303240 8.18326290 7.93758103 4.60006557 1.25098104 0.73669897 4.59712459 5.41284883 7.92543979 4.62162362 9.57153163 0.74005912 4.59599097 6.81158990 3.91052316 6.91777878 5.40945788 1.51776424 6.90054256 4.01091099 3.90625278 6.89079955 8.18271657 1.52393783 6.90904504 5.39847232 6.32694940 6.94094924 15.10039387 8.74596401 6.89374982 13.69960027 6.33332568 6.88587923 12.33388034 8.73052916 6.90215468 2.63675227 1.52305401 6.90000800 12.33445087 3.92432739 6.90105476 10.95563100 1.52736443 6.90557502 9.57299891 3.92241697 6.92705202 9.56838277 8.72674107 6.90260819 8.20340938 6.33170926 6.90766273 6.80718031 8.73924630 6.90061665 10.95324804 6.32693586 6.90543499 8.79403829 3.24588286 9.24014880 8.34805098 5.59816075 9.02901707 5.70025183 5.14272505 9.43503007 5.48012409 6.67459682 9.44423794 8.36801809 5.66327904 10.10804026 5.00952671 5.89352733 9.11614845 8.92006350 3.28608084 10.22004283 6.47620067 4.20983184 10.19968523 7.79536052 4.36724941 10.79878376 -------------------------------------------------------------------------------------------------------- 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 4537 (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) : 0.4238324E+04 (-0.2539725E+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 254, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14252.101856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64646730 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -408208.44979262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.96987504 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00243537 eigenvalues EBANDS = 2477.90066281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.32411280 eV energy without entropy = 4238.32654817 energy(sigma->0) = 4238.32492459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4341514E+04 (-0.3937879E+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 254, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14252.101856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64646730 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -408208.44979262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.96987504 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00430137 eigenvalues EBANDS = -1863.61104308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.18945908 eV energy without entropy = -103.18515771 energy(sigma->0) = -103.18802529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3231785E+03 (-0.3026452E+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 254, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14252.101856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64646730 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -408208.44979262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.96987504 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00979246 eigenvalues EBANDS = -2186.80361257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.36793474 eV energy without entropy = -426.37772721 energy(sigma->0) = -426.37119890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8564202E+01 (-0.8455181E+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 254, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14252.101856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64646730 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -408208.44979262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.96987504 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01504300 eigenvalues EBANDS = -2195.37306487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93213650 eV energy without entropy = -434.94717951 energy(sigma->0) = -434.93715084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.3115681E+00 (-0.3104715E+00) number of electron 674.0000009 magnetization 69.7959581 augmentation part 188.6626324 magnetization 54.5435945 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem Tr[quadrupol] -14252.101856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10040E+02 rms(broyden)= 0.10040E+02 rms(prec ) = 0.10107E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64646730 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -408208.44979262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.96987504 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01521279 eigenvalues EBANDS = -2195.68480278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24370462 eV energy without entropy = -435.25891741 energy(sigma->0) = -435.24877555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.5574420E+02 (-0.1129993E+02) number of electron 674.0000009 magnetization 66.4311549 augmentation part 198.5277234 magnetization 48.3829883 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.108258 electrons x Angstroem Tr[quadrupol] -14243.305050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction 3.757438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68213E+01 rms(broyden)= 0.68211E+01 rms(prec ) = 0.70340E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 1.0593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40947807 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407477.44706965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.01489884 PAW double counting = 52151.49137821 -50442.97521066 entropy T*S EENTRO = 0.00208072 eigenvalues EBANDS = -2791.40246951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.49950204 eV energy without entropy = -379.50158276 energy(sigma->0) = -379.50019562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) :-0.1534480E+03 (-0.1889291E+02) number of electron 674.0000009 magnetization 63.7469676 augmentation part 193.3646755 magnetization 50.5746616 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.540496 electrons x Angstroem Tr[quadrupol] -14262.075084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.188817 eV added-field ion interaction -80.596298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96364E+01 rms(broyden)= 0.96362E+01 rms(prec ) = 0.11272E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8572 1.3826 0.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1272.86726857 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -408262.00016009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.08957300 PAW double counting = 57361.31767885 -55698.67796093 entropy T*S EENTRO = -0.00459335 eigenvalues EBANDS = -2016.94675854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -532.94754057 eV energy without entropy = -532.94294722 energy(sigma->0) = -532.94600945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.7197852E+02 (-0.8516264E+01) number of electron 674.0000009 magnetization 62.2068321 augmentation part 198.6958138 magnetization 48.6252439 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.273107 electrons x Angstroem Tr[quadrupol] -14260.724688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.151162 eV added-field ion interaction 85.677682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70545E+01 rms(broyden)= 0.70542E+01 rms(prec ) = 0.88656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8005 1.6862 0.4829 0.2326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.17890291 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407806.69879601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.66146650 PAW double counting = 60321.00116590 -58690.92735378 entropy T*S EENTRO = -0.00095333 eigenvalues EBANDS = -2537.59086601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -460.96902188 eV energy without entropy = -460.96806856 energy(sigma->0) = -460.96870411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.2097459E+02 (-0.4556762E+01) number of electron 674.0000010 magnetization 59.9878057 augmentation part 200.7077131 magnetization 49.3657692 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -1.911664 electrons x Angstroem Tr[quadrupol] -14247.413145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106912 eV added-field ion interaction -32.128381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64123E+01 rms(broyden)= 0.64120E+01 rms(prec ) = 0.89040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 2.0887 0.7132 0.3057 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.41709046 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407527.93966856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.32195452 PAW double counting = 61413.82001299 -59795.16508634 entropy T*S EENTRO = 0.00365138 eigenvalues EBANDS = -2666.85979431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -439.99442793 eV energy without entropy = -439.99807931 energy(sigma->0) = -439.99564505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) : 0.3605233E+02 (-0.4697004E+01) number of electron 674.0000009 magnetization 57.8936374 augmentation part 201.2821747 magnetization 40.4878826 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.450380 electrons x Angstroem Tr[quadrupol] -14256.448935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061541 eV added-field ion interaction 20.048423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48694E+01 rms(broyden)= 0.48691E+01 rms(prec ) = 0.59371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7545 2.2872 0.7862 0.3099 0.2791 0.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.63926512 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407726.21339783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24018579 PAW double counting = 62353.27529919 -60742.11974899 entropy T*S EENTRO = -0.00806898 eigenvalues EBANDS = -2479.16304311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.94209688 eV energy without entropy = -403.93402790 energy(sigma->0) = -403.93940722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9619 total energy-change (2. order) : 0.2565780E+02 (-0.8902498E+00) number of electron 674.0000009 magnetization 57.0425534 augmentation part 201.1428719 magnetization 42.0333188 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.297706 electrons x Angstroem Tr[quadrupol] -14256.923988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002593 eV added-field ion interaction -2.102545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28896E+01 rms(broyden)= 0.28895E+01 rms(prec ) = 0.32282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 1.9949 0.7809 0.7809 0.2745 0.2745 0.1134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54724553 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407796.25363900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75017467 PAW double counting = 62908.77980394 -61300.93069650 entropy T*S EENTRO = 0.00956458 eigenvalues EBANDS = -2358.59415730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.28429214 eV energy without entropy = -378.29385672 energy(sigma->0) = -378.28748033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10112 total energy-change (2. order) : 0.2627886E+01 (-0.6236595E+00) number of electron 674.0000009 magnetization 55.9418370 augmentation part 201.1074496 magnetization 40.1816395 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 0.259171 electrons x Angstroem Tr[quadrupol] -14255.202466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001965 eV added-field ion interaction -4.150203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22867E+01 rms(broyden)= 0.22866E+01 rms(prec ) = 0.27592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6687 1.8900 0.8727 0.8727 0.4075 0.2629 0.2629 0.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50021466 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407770.68649246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94292366 PAW double counting = 62185.40408858 -60567.69570573 entropy T*S EENTRO = 0.00094906 eigenvalues EBANDS = -2390.52979622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.65640651 eV energy without entropy = -375.65735557 energy(sigma->0) = -375.65672286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) :-0.1873914E+00 (-0.2883940E+00) number of electron 674.0000009 magnetization 54.6190255 augmentation part 200.8696023 magnetization 39.0516713 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.061678 electrons x Angstroem Tr[quadrupol] -14255.217256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -0.067553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14612E+01 rms(broyden)= 0.14612E+01 rms(prec ) = 0.15814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.9790 0.8826 0.8826 0.6582 0.2717 0.2717 0.1126 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58471923 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407770.71110295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.54668649 PAW double counting = 62066.74761284 -60446.49646875 entropy T*S EENTRO = -0.00582351 eigenvalues EBANDS = -2394.91683316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84379787 eV energy without entropy = -375.83797436 energy(sigma->0) = -375.84185670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) :-0.2621604E+01 (-0.1144123E+00) number of electron 674.0000009 magnetization 52.7486322 augmentation part 200.8225817 magnetization 36.6931758 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.161603 electrons x Angstroem Tr[quadrupol] -14255.639702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000764 eV added-field ion interaction 0.176995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11628E+01 rms(broyden)= 0.11627E+01 rms(prec ) = 0.12656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 2.0220 0.9473 0.9473 0.6468 0.1127 0.2873 0.2873 0.2505 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82861389 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407788.74513152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.81700247 PAW double counting = 62256.79345251 -60638.09702203 entropy T*S EENTRO = -0.01074385 eigenvalues EBANDS = -2375.45898508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.46540167 eV energy without entropy = -378.45465782 energy(sigma->0) = -378.46182039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.5885035E+01 (-0.1353281E+00) number of electron 674.0000009 magnetization 50.4387177 augmentation part 200.7661086 magnetization 34.0978235 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.291268 electrons x Angstroem Tr[quadrupol] -14256.393186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002482 eV added-field ion interaction -0.550024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13365E+01 rms(broyden)= 0.13365E+01 rms(prec ) = 0.16436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6660 2.0243 1.0570 1.0570 0.5790 0.5390 0.5390 0.2703 0.2703 0.1127 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09987686 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407815.93152564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.59067847 PAW double counting = 62338.03538178 -60719.57330287 entropy T*S EENTRO = -0.00329695 eigenvalues EBANDS = -2349.97566043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.35043685 eV energy without entropy = -384.34713989 energy(sigma->0) = -384.34933786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11417 total energy-change (2. order) :-0.4665141E+01 (-0.2458538E+00) number of electron 674.0000009 magnetization 47.2417573 augmentation part 200.3830669 magnetization 32.0135882 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.213010 electrons x Angstroem Tr[quadrupol] -14257.430462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001327 eV added-field ion interaction -0.402245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.11877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7308 1.9873 1.3594 1.3594 1.0656 0.5794 0.5794 0.1127 0.2723 0.2723 0.2413 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24881126 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407855.96195211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.01368759 PAW double counting = 62243.92015192 -60623.45873731 entropy T*S EENTRO = -0.00485914 eigenvalues EBANDS = -2314.18009217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01557802 eV energy without entropy = -389.01071888 energy(sigma->0) = -389.01395831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11283 total energy-change (2. order) :-0.5518685E+01 (-0.1911051E+00) number of electron 674.0000009 magnetization 45.8150228 augmentation part 200.1051200 magnetization 31.3885720 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.135787 electrons x Angstroem Tr[quadrupol] -14258.266629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction -5.118059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78999E+00 rms(broyden)= 0.78996E+00 rms(prec ) = 0.81633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 2.0123 1.3696 1.3696 1.1565 0.5317 0.5317 0.3960 0.1127 0.2709 0.2709 0.2461 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.53378457 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407896.36640458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.24036746 PAW double counting = 62130.10789917 -60507.75257151 entropy T*S EENTRO = 0.00050496 eigenvalues EBANDS = -2272.70525526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.53426325 eV energy without entropy = -394.53476821 energy(sigma->0) = -394.53443157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.1570043E+01 (-0.3026159E-01) number of electron 674.0000009 magnetization 43.4484786 augmentation part 200.0778702 magnetization 29.2826200 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.136903 electrons x Angstroem Tr[quadrupol] -14258.691801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction -1.892399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69365E+00 rms(broyden)= 0.69364E+00 rms(prec ) = 0.71702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 2.0838 1.6387 1.1452 1.1452 0.6499 0.6499 0.5886 0.1127 0.2710 0.2710 0.3086 0.2320 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75943555 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407903.14051309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.15533547 PAW double counting = 62119.49435688 -60497.03292708 entropy T*S EENTRO = -0.00141429 eigenvalues EBANDS = -2269.74599113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.10430575 eV energy without entropy = -396.10289147 energy(sigma->0) = -396.10383432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.2348464E+01 (-0.4783865E-01) number of electron 674.0000009 magnetization 39.5251513 augmentation part 200.1150992 magnetization 25.9760920 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.144772 electrons x Angstroem Tr[quadrupol] -14259.133703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction 0.590504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67781E+00 rms(broyden)= 0.67780E+00 rms(prec ) = 0.71048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.4370 2.0841 0.8740 0.8740 0.9266 0.9266 0.6624 0.1127 0.3687 0.2722 0.2722 0.2536 0.2067 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24227453 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407906.05693789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.65301550 PAW double counting = 62083.75646322 -60461.03792180 entropy T*S EENTRO = -0.00235406 eigenvalues EBANDS = -2270.41472069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.45276926 eV energy without entropy = -398.45041520 energy(sigma->0) = -398.45198457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12062 total energy-change (2. order) :-0.3267698E+01 (-0.1119113E+00) number of electron 674.0000009 magnetization 37.5611166 augmentation part 200.1617184 magnetization 25.4631907 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.211574 electrons x Angstroem Tr[quadrupol] -14259.117852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001310 eV added-field ion interaction -6.080840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62523E+00 rms(broyden)= 0.62522E+00 rms(prec ) = 0.66503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7374 2.4368 2.2405 0.9719 0.9719 0.9104 0.9104 0.5850 0.4276 0.1127 0.2725 0.2725 0.2869 0.2519 0.2117 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57023387 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407909.17984910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.57930315 PAW double counting = 62008.60402896 -60385.20621152 entropy T*S EENTRO = -0.01561999 eigenvalues EBANDS = -2262.47976483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72046751 eV energy without entropy = -401.70484752 energy(sigma->0) = -401.71526084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.1348558E+01 (-0.3275064E-01) number of electron 674.0000009 magnetization 36.3910612 augmentation part 200.1426298 magnetization 25.1577256 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223596 electrons x Angstroem Tr[quadrupol] -14259.233205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001463 eV added-field ion interaction -8.427737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58361E+00 rms(broyden)= 0.58360E+00 rms(prec ) = 0.61447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.4446 2.2684 1.0099 1.0099 0.9154 0.9154 0.5773 0.3606 0.3606 0.1127 0.3444 0.2707 0.2707 0.2404 0.2070 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22318378 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407910.26062295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.64013605 PAW double counting = 61980.98764725 -60357.30271508 entropy T*S EENTRO = -0.01970511 eigenvalues EBANDS = -2259.74436121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.06902533 eV energy without entropy = -403.04932023 energy(sigma->0) = -403.06245696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10713 total energy-change (2. order) :-0.8095087E+00 (-0.1256731E-01) number of electron 674.0000009 magnetization 30.0488642 augmentation part 200.1200941 magnetization 19.3055779 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.223812 electrons x Angstroem Tr[quadrupol] -14259.328427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001465 eV added-field ion interaction -9.103665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55005E+00 rms(broyden)= 0.55005E+00 rms(prec ) = 0.57504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8387 3.4638 2.0822 1.4768 1.4768 0.9371 0.9371 0.6688 0.6310 0.6310 0.1127 0.3633 0.2717 0.2717 0.2751 0.2441 0.2106 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.54725283 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407910.92756148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.00490212 PAW double counting = 61977.46282294 -60353.80286257 entropy T*S EENTRO = -0.01816536 eigenvalues EBANDS = -2258.55233446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.87853404 eV energy without entropy = -403.86036868 energy(sigma->0) = -403.87247892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14143 total energy-change (2. order) :-0.3714456E+01 (-0.2007953E+00) number of electron 674.0000009 magnetization 25.3827681 augmentation part 200.0225059 magnetization 17.0344198 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.205497 electrons x Angstroem Tr[quadrupol] -14259.885166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001235 eV added-field ion interaction -8.971833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48504E+00 rms(broyden)= 0.48503E+00 rms(prec ) = 0.49535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9592 5.6963 2.0701 1.5974 1.5974 0.9269 0.9269 0.7750 0.6711 0.6711 0.4472 0.1127 0.2714 0.2714 0.3222 0.2536 0.2410 0.2043 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.67931459 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407911.05883397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.97211504 PAW double counting = 61956.98650367 -60333.82992459 entropy T*S EENTRO = -0.02096071 eigenvalues EBANDS = -2258.72861556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.59298958 eV energy without entropy = -407.57202888 energy(sigma->0) = -407.58600268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13521 total energy-change (2. order) :-0.3249553E+01 (-0.9623522E-01) number of electron 674.0000009 magnetization 23.5477956 augmentation part 199.9824810 magnetization 17.4564072 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223749 electrons x Angstroem Tr[quadrupol] -14260.072522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001465 eV added-field ion interaction -8.433512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60771E+00 rms(broyden)= 0.60770E+00 rms(prec ) = 0.63389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 6.0395 2.1001 1.6337 1.6337 0.9334 0.9334 0.7620 0.6867 0.6867 0.4472 0.3258 0.2714 0.2714 0.1127 0.2526 0.2420 0.2046 0.2103 0.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.21740634 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407901.23680279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13390307 PAW double counting = 61902.48177366 -60279.58244358 entropy T*S EENTRO = -0.03162711 eigenvalues EBANDS = -2269.23216372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84254219 eV energy without entropy = -410.81091508 energy(sigma->0) = -410.83199982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.1375917E+01 (-0.1468232E-01) number of electron 674.0000009 magnetization 22.3383536 augmentation part 199.9812934 magnetization 17.0808964 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.247656 electrons x Angstroem Tr[quadrupol] -14259.850733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001794 eV added-field ion interaction -9.334614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60543E+00 rms(broyden)= 0.60543E+00 rms(prec ) = 0.64453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 6.0156 2.0972 1.6284 1.6284 0.9327 0.9327 0.7655 0.6849 0.6849 0.4492 0.3266 0.2714 0.2714 0.1127 0.2532 0.2423 0.2046 0.2104 0.1451 0.0473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.31597471 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407890.61580493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83888235 PAW double counting = 61866.19162723 -60243.31601195 entropy T*S EENTRO = -0.02623092 eigenvalues EBANDS = -2279.01430746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21845903 eV energy without entropy = -412.19222811 energy(sigma->0) = -412.20971539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) :-0.4254044E+00 (-0.5277379E-02) number of electron 674.0000009 magnetization 20.0794117 augmentation part 199.9881294 magnetization 15.4105201 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.252795 electrons x Angstroem Tr[quadrupol] -14259.726250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001870 eV added-field ion interaction -9.528320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60802E+00 rms(broyden)= 0.60802E+00 rms(prec ) = 0.64810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8595 6.0206 2.0972 1.6302 1.6302 0.9328 0.9328 0.7651 0.6852 0.6852 0.4490 0.3264 0.2714 0.2714 0.1127 0.2533 0.2423 0.2104 0.2046 0.1492 0.0901 0.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.12219338 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407883.47451043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42730866 PAW double counting = 61847.72414874 -60224.88808196 entropy T*S EENTRO = -0.02028100 eigenvalues EBANDS = -2285.94205272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64386340 eV energy without entropy = -412.62358240 energy(sigma->0) = -412.63710307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11546 total energy-change (2. order) :-0.5374361E+00 (-0.1016021E-01) number of electron 674.0000009 magnetization 18.1474873 augmentation part 200.0028704 magnetization 14.5317330 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.244109 electrons x Angstroem Tr[quadrupol] -14259.552332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001743 eV added-field ion interaction -8.472597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59480E+00 rms(broyden)= 0.59480E+00 rms(prec ) = 0.62251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 6.3635 2.0857 1.6598 1.6598 0.9389 0.9389 0.7428 0.7428 0.7663 0.6803 0.6803 0.4611 0.1127 0.3459 0.2716 0.2716 0.2842 0.2534 0.2410 0.2087 0.2039 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.17804261 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407869.58089504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85195000 PAW double counting = 61825.57424504 -60202.93418778 entropy T*S EENTRO = -0.00675367 eigenvalues EBANDS = -2300.67111264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.18129955 eV energy without entropy = -413.17454588 energy(sigma->0) = -413.17904833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10937 total energy-change (2. order) :-0.4597009E+00 (-0.4931326E-02) number of electron 674.0000009 magnetization 14.7184938 augmentation part 200.0103839 magnetization 11.8161481 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.234557 electrons x Angstroem Tr[quadrupol] -14259.382623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction -8.141055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57546E+00 rms(broyden)= 0.57545E+00 rms(prec ) = 0.60128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 7.5141 2.1025 1.7589 1.7589 1.2825 1.2825 0.9224 0.9224 0.8031 0.6645 0.6645 0.4651 0.4651 0.1127 0.2716 0.2716 0.3433 0.3122 0.2510 0.2422 0.2090 0.2041 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.50971828 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407859.41279539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35173763 PAW double counting = 61810.24650215 -60187.73570180 entropy T*S EENTRO = 0.00576029 eigenvalues EBANDS = -2311.01363352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64100042 eV energy without entropy = -413.64676072 energy(sigma->0) = -413.64292052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12394 total energy-change (2. order) :-0.3674929E+00 (-0.1119281E-01) number of electron 674.0000009 magnetization 8.7217833 augmentation part 200.0256864 magnetization 6.6007128 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.219658 electrons x Angstroem Tr[quadrupol] -14258.972443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001412 eV added-field ion interaction -7.623958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55174E+00 rms(broyden)= 0.55174E+00 rms(prec ) = 0.59351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 10.6281 2.3913 2.3913 2.1296 1.1535 1.1535 0.8899 0.8899 0.8659 0.6394 0.6394 0.5833 0.5833 0.1127 0.3624 0.2715 0.2715 0.3112 0.2500 0.2437 0.2039 0.2089 0.2122 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.02701337 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407840.29895113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98697793 PAW double counting = 61776.95991766 -60154.44937098 entropy T*S EENTRO = 0.01737783 eigenvalues EBANDS = -2330.65886997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00849334 eV energy without entropy = -414.02587117 energy(sigma->0) = -414.01428595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13919 total energy-change (2. order) :-0.9982729E-01 (-0.2597917E-01) number of electron 674.0000009 magnetization 4.8846759 augmentation part 200.0740822 magnetization 3.5766069 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.183244 electrons x Angstroem Tr[quadrupol] -14258.181532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000982 eV added-field ion interaction -3.626414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44447E+00 rms(broyden)= 0.44446E+00 rms(prec ) = 0.48768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 14.6417 2.4343 2.4343 2.0907 1.1119 1.1119 0.9279 0.9279 0.8837 0.6411 0.6411 0.6494 0.6494 0.4119 0.1127 0.2716 0.2716 0.3390 0.2966 0.2530 0.2409 0.2090 0.2040 0.1684 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.02498673 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407801.71849096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82136009 PAW double counting = 61722.01427876 -60099.43288006 entropy T*S EENTRO = 0.00900150 eigenvalues EBANDS = -2373.23398863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10832063 eV energy without entropy = -414.11732213 energy(sigma->0) = -414.11132113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13368 total energy-change (2. order) : 0.5161647E-01 (-0.1682103E-01) number of electron 674.0000009 magnetization 4.9471633 augmentation part 200.1278671 magnetization 4.3559688 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.147279 electrons x Angstroem Tr[quadrupol] -14257.510788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000635 eV added-field ion interaction -3.354086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32097E+00 rms(broyden)= 0.32096E+00 rms(prec ) = 0.33836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 16.5986 2.3556 2.3556 2.0021 1.2502 1.2502 0.9811 0.9811 0.8023 0.8023 0.6452 0.6452 0.5867 0.5536 0.3797 0.1127 0.2716 0.2716 0.3016 0.2938 0.2497 0.2422 0.2089 0.2041 0.1702 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29766278 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407771.68620157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71921537 PAW double counting = 61714.05762288 -60091.77205078 entropy T*S EENTRO = 0.00549581 eigenvalues EBANDS = -2403.08586059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05670416 eV energy without entropy = -414.06219997 energy(sigma->0) = -414.05853610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2655082E+00 (-0.5460018E-02) number of electron 674.0000009 magnetization 5.3627838 augmentation part 200.1360667 magnetization 4.6277526 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.127056 electrons x Angstroem Tr[quadrupol] -14257.360572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -2.893552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26246E+00 rms(broyden)= 0.26245E+00 rms(prec ) = 0.28661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 17.4668 2.3833 2.3833 1.9320 1.3837 1.3837 1.0818 1.0818 0.8014 0.8014 0.6472 0.6472 0.5749 0.5749 0.5168 0.1127 0.3513 0.2716 0.2716 0.3123 0.2642 0.2524 0.2412 0.2090 0.2040 0.1696 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75835854 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407764.93757450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32718795 PAW double counting = 61768.84916571 -60147.16278958 entropy T*S EENTRO = 0.00473154 eigenvalues EBANDS = -2409.56870394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32221235 eV energy without entropy = -414.32694389 energy(sigma->0) = -414.32378953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.8076292E+00 (-0.3723734E-02) number of electron 674.0000009 magnetization 4.6779469 augmentation part 200.1266007 magnetization 3.8140982 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.114310 electrons x Angstroem Tr[quadrupol] -14257.138690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -1.921157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18589E+00 rms(broyden)= 0.18588E+00 rms(prec ) = 0.19888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 19.2915 2.3192 2.3192 1.7746 1.6908 1.6908 1.2078 1.2078 0.8107 0.8107 0.6509 0.6509 0.6039 0.6039 0.5936 0.3803 0.1127 0.2716 0.2716 0.3206 0.2936 0.2548 0.2414 0.2414 0.2090 0.2041 0.1696 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73084357 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407755.21116731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38470364 PAW double counting = 61818.99512024 -60197.87251433 entropy T*S EENTRO = 0.00513702 eigenvalues EBANDS = -2419.56937635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12984156 eV energy without entropy = -415.13497859 energy(sigma->0) = -415.13155390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10999 total energy-change (2. order) :-0.9535880E+00 (-0.3612632E-02) number of electron 674.0000009 magnetization 3.9593439 augmentation part 200.1516377 magnetization 3.2165015 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.070717 electrons x Angstroem Tr[quadrupol] -14256.376190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -3.298451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18193E+00 rms(broyden)= 0.18193E+00 rms(prec ) = 0.19719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 20.5075 2.2448 2.2448 2.0138 2.0138 1.5535 1.2018 1.2018 0.8338 0.8338 0.6543 0.6543 0.6058 0.6058 0.6048 0.4123 0.1127 0.2716 0.2716 0.3418 0.3012 0.2749 0.2487 0.2422 0.2089 0.2042 0.2012 0.1695 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.35378618 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407733.61421814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25352194 PAW double counting = 61850.21962336 -60229.64474929 entropy T*S EENTRO = 0.00323796 eigenvalues EBANDS = -2439.06204350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08342955 eV energy without entropy = -416.08666751 energy(sigma->0) = -416.08450887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) :-0.3175145E+00 (-0.1755532E-02) number of electron 674.0000009 magnetization 3.4634381 augmentation part 200.1734547 magnetization 2.8733774 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.040570 electrons x Angstroem Tr[quadrupol] -14255.969998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -2.497530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12509E+00 rms(broyden)= 0.12509E+00 rms(prec ) = 0.13702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 21.4987 2.2828 2.2828 2.1650 2.1650 1.4043 1.1893 1.1893 0.8858 0.8858 0.6542 0.6542 0.6385 0.6385 0.5773 0.5773 0.3802 0.1127 0.2716 0.2716 0.3156 0.3067 0.2515 0.2515 0.2412 0.2090 0.2040 0.1672 0.1703 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.15480539 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407718.65540552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83307899 PAW double counting = 61857.53303694 -60237.17118047 entropy T*S EENTRO = 0.00312510 eigenvalues EBANDS = -2454.50581642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40094405 eV energy without entropy = -416.40406915 energy(sigma->0) = -416.40198575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.1355559E+00 (-0.8568336E-03) number of electron 674.0000009 magnetization 3.1080255 augmentation part 200.1878383 magnetization 2.6046523 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.031676 electrons x Angstroem Tr[quadrupol] -14255.664931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.139011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10259E+00 rms(broyden)= 0.10259E+00 rms(prec ) = 0.11099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 21.8102 2.3331 2.3331 2.1721 2.1721 1.3552 1.2008 1.2008 0.9263 0.9263 0.7090 0.7090 0.6293 0.6293 0.5851 0.5851 0.4432 0.1127 0.3577 0.2716 0.2716 0.3113 0.2855 0.2521 0.2426 0.2426 0.2090 0.2040 0.1699 0.1675 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51334288 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407709.32073090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66015867 PAW double counting = 61858.17485840 -60237.83533757 entropy T*S EENTRO = 0.00147613 eigenvalues EBANDS = -2464.13767952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53649998 eV energy without entropy = -416.53797611 energy(sigma->0) = -416.53699202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10811 total energy-change (2. order) :-0.1027074E+00 (-0.7907822E-03) number of electron 674.0000009 magnetization 2.3034168 augmentation part 200.1885896 magnetization 1.8597849 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.031973 electrons x Angstroem Tr[quadrupol] -14255.341472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -2.254446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85714E-01 rms(broyden)= 0.85713E-01 rms(prec ) = 0.88913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 22.2695 2.2558 2.2558 2.2495 2.2495 1.3022 1.3022 1.3108 1.0062 1.0062 0.8046 0.8046 0.6418 0.6418 0.6404 0.5858 0.5858 0.3832 0.1127 0.2716 0.2716 0.3242 0.3024 0.2868 0.2494 0.2417 0.2456 0.2090 0.2040 0.1698 0.1668 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39790702 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407700.83900432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55797059 PAW double counting = 61857.98716996 -60237.56511284 entropy T*S EENTRO = 0.00084086 eigenvalues EBANDS = -2472.58639055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63920734 eV energy without entropy = -416.64004819 energy(sigma->0) = -416.63948762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11901 total energy-change (2. order) :-0.1222796E+00 (-0.1713025E-02) number of electron 674.0000009 magnetization 1.2593503 augmentation part 200.1866577 magnetization 0.9616903 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.027934 electrons x Angstroem Tr[quadrupol] -14254.779075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.886304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74237E-01 rms(broyden)= 0.74234E-01 rms(prec ) = 0.77380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 22.9360 2.6356 2.6356 1.8167 1.8167 1.4004 1.4004 1.3546 1.3546 1.1243 0.8423 0.8423 0.6442 0.6442 0.6506 0.6021 0.6021 0.4226 0.1127 0.3594 0.2716 0.2716 0.3170 0.3091 0.2672 0.2040 0.2090 0.2501 0.2430 0.2399 0.1698 0.1669 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.76605667 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407684.25007723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43067339 PAW double counting = 61853.44783107 -60232.85284005 entropy T*S EENTRO = -0.00054649 eigenvalues EBANDS = -2489.70999627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76148697 eV energy without entropy = -416.76094049 energy(sigma->0) = -416.76130481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11889 total energy-change (2. order) :-0.1061918E+00 (-0.1710985E-02) number of electron 674.0000009 magnetization 0.8302190 augmentation part 200.1918273 magnetization 0.7403139 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.020398 electrons x Angstroem Tr[quadrupol] -14254.169061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.255719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81669E-01 rms(broyden)= 0.81667E-01 rms(prec ) = 0.87138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 23.2593 3.2895 2.1167 1.8639 1.8639 1.5589 1.5589 1.3329 1.3329 1.0797 0.8592 0.8592 0.6504 0.6504 0.6197 0.6197 0.6317 0.4868 0.1127 0.3706 0.2716 0.2716 0.3281 0.3084 0.2805 0.2476 0.2476 0.2401 0.2040 0.2090 0.2082 0.1698 0.1668 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.39665216 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407664.84801923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29046164 PAW double counting = 61844.64934750 -60223.92068075 entropy T*S EENTRO = -0.00087696 eigenvalues EBANDS = -2509.84197509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86767880 eV energy without entropy = -416.86680183 energy(sigma->0) = -416.86738648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10833 total energy-change (2. order) :-0.5826304E-01 (-0.4531998E-03) number of electron 674.0000009 magnetization 0.5505829 augmentation part 200.1968756 magnetization 0.5439192 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.019215 electrons x Angstroem Tr[quadrupol] -14253.926888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.125556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70833E-01 rms(broyden)= 0.70832E-01 rms(prec ) = 0.74655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 23.3155 3.4099 2.0941 2.0941 1.9864 1.5088 1.5088 1.3599 1.3599 1.0221 0.8783 0.8783 0.6629 0.6629 0.6614 0.6614 0.5772 0.5772 0.3866 0.3866 0.1127 0.2716 0.2716 0.3148 0.3042 0.2701 0.2515 0.2419 0.2419 0.2090 0.2040 0.1701 0.1661 0.1671 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52681643 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407656.78433959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21229578 PAW double counting = 61839.81814741 -60219.04067122 entropy T*S EENTRO = -0.00139657 eigenvalues EBANDS = -2518.06420603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92594184 eV energy without entropy = -416.92454527 energy(sigma->0) = -416.92547631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11170 total energy-change (2. order) :-0.9148679E-01 (-0.5113059E-03) number of electron 674.0000009 magnetization 0.4082769 augmentation part 200.2000809 magnetization 0.4414684 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.026316 electrons x Angstroem Tr[quadrupol] -14253.674895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.463022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51647E-01 rms(broyden)= 0.51647E-01 rms(prec ) = 0.54191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 23.2957 3.7211 2.3146 2.3146 1.8402 1.5840 1.5840 1.4203 1.4203 1.0033 1.0033 0.8642 0.8642 0.6546 0.6546 0.6226 0.6226 0.6193 0.6193 0.3905 0.1127 0.3548 0.2716 0.2716 0.3086 0.3037 0.2669 0.2506 0.2426 0.2407 0.2090 0.2040 0.1698 0.1668 0.1668 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18934073 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407649.04645957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10905519 PAW double counting = 61835.42457725 -60214.58017893 entropy T*S EENTRO = -0.00069228 eigenvalues EBANDS = -2525.52048295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01742862 eV energy without entropy = -417.01673634 energy(sigma->0) = -417.01719786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12366 total energy-change (2. order) :-0.7899134E-01 (-0.1266169E-02) number of electron 674.0000009 magnetization 0.2456681 augmentation part 200.1933541 magnetization 0.2713538 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.043206 electrons x Angstroem Tr[quadrupol] -14253.301704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -2.273051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42897E-01 rms(broyden)= 0.42896E-01 rms(prec ) = 0.48570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 23.4436 4.5675 2.2981 2.2981 1.7476 1.7476 1.6960 1.3765 1.3765 1.1497 1.1497 0.8484 0.8484 0.6574 0.6574 0.6278 0.6278 0.6045 0.6045 0.4062 0.3710 0.1127 0.2716 0.2716 0.3226 0.3005 0.3005 0.2637 0.2508 0.2415 0.2415 0.2090 0.2040 0.1698 0.1668 0.1668 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37927749 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407639.31202233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04947919 PAW double counting = 61834.27529733 -60213.28739489 entropy T*S EENTRO = -0.00010930 eigenvalues EBANDS = -2534.60835939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09641996 eV energy without entropy = -417.09631066 energy(sigma->0) = -417.09638353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11758 total energy-change (2. order) :-0.5975048E-01 (-0.6437620E-03) number of electron 674.0000009 magnetization 0.0048924 augmentation part 200.1885876 magnetization 0.0364903 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.055135 electrons x Angstroem Tr[quadrupol] -14253.026452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -2.736157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33942E-01 rms(broyden)= 0.33942E-01 rms(prec ) = 0.40936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 23.7963 5.6024 2.0779 2.0779 1.9010 1.9010 1.7178 1.3729 1.3729 1.2645 1.2645 0.8585 0.8585 0.6591 0.6591 0.6669 0.6669 0.6693 0.5971 0.5971 0.3966 0.1127 0.3641 0.2716 0.2716 0.3088 0.3088 0.2755 0.2584 0.2499 0.2430 0.2405 0.2090 0.2040 0.1698 0.1668 0.1668 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.91613772 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407631.79846254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99724631 PAW double counting = 61834.36133142 -60213.29716197 entropy T*S EENTRO = 0.00021743 eigenvalues EBANDS = -2541.74289075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15617044 eV energy without entropy = -417.15638787 energy(sigma->0) = -417.15624292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11066 total energy-change (2. order) :-0.8569466E-01 (-0.2289924E-03) number of electron 674.0000009 magnetization -0.2372608 augmentation part 200.1917993 magnetization -0.1683464 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.061164 electrons x Angstroem Tr[quadrupol] -14252.908395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -2.852874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28917E-01 rms(broyden)= 0.28917E-01 rms(prec ) = 0.33536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 23.9875 7.2072 2.4147 2.4147 2.0880 1.4221 1.4221 1.4985 1.4985 1.3604 1.3604 0.8710 0.8710 0.7509 0.7509 0.6546 0.6546 0.6551 0.6038 0.6038 0.4485 0.3875 0.1127 0.3513 0.2716 0.2716 0.3122 0.3016 0.2723 0.2505 0.2505 0.2418 0.2411 0.2090 0.2040 0.1698 0.1668 0.1668 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79940023 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407627.75687070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89472177 PAW double counting = 61834.58578804 -60213.56424269 entropy T*S EENTRO = 0.00038104 eigenvalues EBANDS = -2545.60845472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24186510 eV energy without entropy = -417.24224614 energy(sigma->0) = -417.24199211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11744 total energy-change (2. order) :-0.1074310E+00 (-0.4432761E-03) number of electron 674.0000009 magnetization -0.1317174 augmentation part 200.1965478 magnetization -0.0334727 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.072796 electrons x Angstroem Tr[quadrupol] -14252.770665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -3.178190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23658E-01 rms(broyden)= 0.23657E-01 rms(prec ) = 0.26207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 23.8177 8.8745 2.5134 2.5134 2.2846 1.5418 1.5418 1.3512 1.3512 1.4104 1.4104 0.8700 0.8700 0.8550 0.8550 0.6562 0.6562 0.6387 0.6387 0.5902 0.5902 0.4048 0.1127 0.3673 0.2716 0.2716 0.3303 0.3051 0.3051 0.2691 0.2498 0.2481 0.2417 0.2417 0.2090 0.2040 0.1698 0.1668 0.1668 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47403826 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407623.34357307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76729881 PAW double counting = 61836.13204724 -60215.19233922 entropy T*S EENTRO = 0.00041201 eigenvalues EBANDS = -2549.59459209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34929613 eV energy without entropy = -417.34970814 energy(sigma->0) = -417.34943347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11292 total energy-change (2. order) :-0.7510467E-01 (-0.1768634E-03) number of electron 674.0000009 magnetization -0.0774682 augmentation part 200.1948539 magnetization -0.0187260 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.085254 electrons x Angstroem Tr[quadrupol] -14252.766974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction -3.467768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14385E-01 rms(broyden)= 0.14384E-01 rms(prec ) = 0.16206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 23.7831 9.8103 2.6700 2.6700 2.2294 1.6391 1.6391 1.3343 1.3343 1.4052 1.4052 0.9371 0.9371 0.8624 0.8624 0.6604 0.6604 0.6578 0.6578 0.5664 0.5664 0.5538 0.3921 0.1127 0.3641 0.2716 0.2716 0.3202 0.3072 0.3007 0.2692 0.2040 0.2090 0.2504 0.2411 0.2421 0.2464 0.1698 0.1668 0.1668 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18440265 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407623.57971369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69696509 PAW double counting = 61838.95772650 -60218.06067186 entropy T*S EENTRO = 0.00024977 eigenvalues EBANDS = -2549.03077119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42440080 eV energy without entropy = -417.42465058 energy(sigma->0) = -417.42448406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.2651183E-01 (-0.5309868E-04) number of electron 674.0000009 magnetization -0.0838433 augmentation part 200.1949921 magnetization -0.0446590 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.091128 electrons x Angstroem Tr[quadrupol] -14252.789154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -3.706690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85166E-02 rms(broyden)= 0.85161E-02 rms(prec ) = 0.90438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 23.8384 10.3655 2.8026 2.8026 1.8637 1.8637 1.6764 1.6764 1.3297 1.3297 1.2798 0.9994 0.9994 0.8622 0.8622 0.6600 0.6600 0.6858 0.6858 0.6550 0.5974 0.5974 0.4021 0.1127 0.3680 0.2716 0.2716 0.3450 0.3134 0.3016 0.2951 0.2684 0.2040 0.2090 0.2506 0.2416 0.2416 0.2461 0.1698 0.1668 0.1668 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94545066 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407624.52707599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67253170 PAW double counting = 61839.36498158 -60218.49470691 entropy T*S EENTRO = 0.00011843 eigenvalues EBANDS = -2547.81962405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45091263 eV energy without entropy = -417.45103107 energy(sigma->0) = -417.45095211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10617 total energy-change (2. order) :-0.1537873E-01 (-0.2946393E-04) number of electron 674.0000009 magnetization -0.0669739 augmentation part 200.1958785 magnetization -0.0317603 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.097231 electrons x Angstroem Tr[quadrupol] -14252.827733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -3.664826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63985E-02 rms(broyden)= 0.63982E-02 rms(prec ) = 0.67169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 23.8006 10.8994 2.7755 2.7755 2.1838 2.1838 1.6914 1.6914 1.3289 1.3289 1.1187 1.1187 0.8630 0.8630 0.9053 0.9053 0.6580 0.6580 0.6706 0.6706 0.6215 0.6215 0.5162 0.3967 0.1127 0.3683 0.2716 0.2716 0.3297 0.3065 0.3045 0.2040 0.2090 0.2765 0.2663 0.2502 0.2410 0.2421 0.2461 0.1698 0.1668 0.1668 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98728056 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407625.35963158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65754229 PAW double counting = 61838.46584261 -60217.61376923 entropy T*S EENTRO = 0.00006411 eigenvalues EBANDS = -2547.01103207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46629136 eV energy without entropy = -417.46635548 energy(sigma->0) = -417.46631273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9896 total energy-change (2. order) :-0.8442415E-02 (-0.1575294E-04) number of electron 674.0000009 magnetization -0.0287673 augmentation part 200.1953357 magnetization -0.0008800 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.101669 electrons x Angstroem Tr[quadrupol] -14252.844691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction -3.832088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49547E-02 rms(broyden)= 0.49544E-02 rms(prec ) = 0.51903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 23.7339 11.3292 2.7006 2.7006 2.4342 2.4342 1.6908 1.6908 1.3329 1.3329 1.1916 1.1916 0.9707 0.9707 0.8623 0.8623 0.6585 0.6585 0.6512 0.6512 0.6653 0.5948 0.5948 0.4104 0.1127 0.3767 0.3601 0.2716 0.2716 0.3227 0.3039 0.3039 0.2040 0.2090 0.2703 0.2597 0.2501 0.2415 0.2415 0.2460 0.1698 0.1668 0.1668 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81999299 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407626.18278879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65226249 PAW double counting = 61838.04619117 -60217.19589364 entropy T*S EENTRO = -0.00001095 eigenvalues EBANDS = -2546.02189898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47473378 eV energy without entropy = -417.47472282 energy(sigma->0) = -417.47473013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9200 total energy-change (2. order) :-0.5069569E-02 (-0.1017807E-04) number of electron 674.0000009 magnetization 0.0092236 augmentation part 200.1944686 magnetization 0.0255643 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.106164 electrons x Angstroem Tr[quadrupol] -14252.873285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction -3.684761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34921E-02 rms(broyden)= 0.34919E-02 rms(prec ) = 0.40118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5594 23.7498 11.5903 2.7941 2.2744 1.9944 1.8001 1.8001 1.7266 1.3945 1.3945 0.9263 0.9263 0.7576 0.6870 0.6870 0.6101 0.6101 0.5528 0.5528 0.4746 0.4047 0.3682 0.3383 0.1816 0.1638 0.1696 0.1660 0.1671 0.2035 0.2113 0.3101 0.3073 0.2990 0.2761 0.2761 0.2383 0.2409 0.2444 0.2529 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96729258 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407626.93743217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65144584 PAW double counting = 61838.11389791 -60217.26168237 entropy T*S EENTRO = -0.00001365 eigenvalues EBANDS = -2545.42072342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47980335 eV energy without entropy = -417.47978969 energy(sigma->0) = -417.47979880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8349 total energy-change (2. order) :-0.2745536E-02 (-0.4529386E-05) number of electron 674.0000009 magnetization -0.0125887 augmentation part 200.1936326 magnetization -0.0063628 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.108162 electrons x Angstroem Tr[quadrupol] -14252.890928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -3.431395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27930E-02 rms(broyden)= 0.27928E-02 rms(prec ) = 0.34332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5556 23.8286 11.6859 3.0746 2.6617 1.8435 1.8435 1.7721 1.7721 1.4046 1.4046 0.9631 0.9631 0.7547 0.7547 0.7233 0.6333 0.6333 0.5876 0.5876 0.4885 0.4099 0.3642 0.3642 0.1795 0.1638 0.1696 0.1657 0.1671 0.3230 0.3128 0.2033 0.2076 0.2994 0.2869 0.2771 0.2771 0.2382 0.2524 0.2524 0.2411 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22064605 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407627.27318519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65195535 PAW double counting = 61838.32315062 -60217.46615275 entropy T*S EENTRO = -0.00002290 eigenvalues EBANDS = -2545.34635201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48254888 eV energy without entropy = -417.48252598 energy(sigma->0) = -417.48254125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7954 total energy-change (2. order) :-0.2267426E-02 (-0.4030615E-05) number of electron 674.0000009 magnetization -0.0271693 augmentation part 200.1946885 magnetization -0.0184357 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.110560 electrons x Angstroem Tr[quadrupol] -14252.911550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction -3.177595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22454E-02 rms(broyden)= 0.22452E-02 rms(prec ) = 0.23639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5560 23.8575 11.7920 3.5439 2.6945 1.9161 1.9161 1.6759 1.6759 1.4191 1.4191 1.3038 0.8973 0.8973 0.8247 0.6510 0.6510 0.6375 0.6375 0.6327 0.5434 0.4106 0.3759 0.3759 0.3551 0.1770 0.1638 0.1654 0.1695 0.1671 0.3263 0.3055 0.3055 0.2025 0.2069 0.2863 0.2781 0.2708 0.2380 0.2509 0.2509 0.2411 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47443070 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407627.52419696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64870127 PAW double counting = 61837.98804291 -60217.13755071 entropy T*S EENTRO = -0.00001126 eigenvalues EBANDS = -2545.34164421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48481631 eV energy without entropy = -417.48480505 energy(sigma->0) = -417.48481255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7394 total energy-change (2. order) :-0.9576897E-03 (-0.2073789E-05) number of electron 674.0000009 magnetization -0.0169514 augmentation part 200.1952323 magnetization -0.0062271 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.112568 electrons x Angstroem Tr[quadrupol] -14252.951233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -2.563606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20272E-02 rms(broyden)= 0.20271E-02 rms(prec ) = 0.21025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 23.8339 11.8850 3.7819 2.6783 1.9042 1.9042 1.7041 1.7041 1.4053 1.4053 1.5447 0.9095 0.9095 0.7859 0.6908 0.6908 0.6325 0.6325 0.5242 0.5242 0.5398 0.4088 0.3869 0.3698 0.3473 0.1745 0.1638 0.1651 0.1692 0.1671 0.2039 0.2080 0.3119 0.3119 0.3017 0.2785 0.2739 0.2739 0.2499 0.2499 0.2392 0.2413 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08840626 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407627.86109211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64765824 PAW double counting = 61837.71929541 -60216.87227994 entropy T*S EENTRO = -0.00001033 eigenvalues EBANDS = -2545.61516346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48577400 eV energy without entropy = -417.48576367 energy(sigma->0) = -417.48577056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6827 total energy-change (2. order) :-0.2808678E-03 (-0.8747456E-06) number of electron 674.0000009 magnetization -0.0012413 augmentation part 200.1948932 magnetization 0.0064444 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.115419 electrons x Angstroem Tr[quadrupol] -14252.729830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -7.105309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22366E-02 rms(broyden)= 0.22364E-02 rms(prec ) = 0.29820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 23.7936 11.9672 3.9293 2.6047 1.8260 1.8260 1.8896 1.8896 1.4129 1.4129 1.5257 0.8957 0.8957 0.8113 0.7669 0.7669 0.6571 0.6571 0.5831 0.5831 0.5668 0.4163 0.4076 0.3730 0.3730 0.1397 0.1638 0.1700 0.1669 0.1669 0.3322 0.2038 0.2069 0.3088 0.3088 0.3002 0.2786 0.2695 0.2695 0.2368 0.2505 0.2505 0.2414 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54668462 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407628.20489055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64894125 PAW double counting = 61837.75474968 -60216.90663970 entropy T*S EENTRO = -0.00001995 eigenvalues EBANDS = -2540.73229215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48605487 eV energy without entropy = -417.48603492 energy(sigma->0) = -417.48604822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) :-0.2543197E-03 (-0.5692385E-06) number of electron 674.0000009 magnetization 0.0031509 augmentation part 200.1945026 magnetization 0.0064649 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.117590 electrons x Angstroem Tr[quadrupol] -14252.627377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -9.344000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14744E-02 rms(broyden)= 0.14742E-02 rms(prec ) = 0.20990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 17.0268 11.9554 4.2664 2.2709 2.2709 1.8285 1.8285 1.5375 1.0693 1.0693 0.9950 0.9950 0.8227 0.7095 0.6196 0.6196 0.5653 0.5653 0.4504 0.4289 0.1186 0.3861 0.3651 0.1639 0.1669 0.1669 0.1698 0.2062 0.3269 0.3269 0.3136 0.3136 0.2934 0.2341 0.2561 0.2424 0.2483 0.2449 0.2703 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.30797884 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407628.51976734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65046106 PAW double counting = 61837.93183943 -60217.08252368 entropy T*S EENTRO = -0.00001739 eigenvalues EBANDS = -2538.18169205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48630919 eV energy without entropy = -417.48629180 energy(sigma->0) = -417.48630339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6550 total energy-change (2. order) :-0.2794052E-03 (-0.5725764E-06) number of electron 674.0000009 magnetization 0.0002238 augmentation part 200.1942889 magnetization 0.0018032 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.118186 electrons x Angstroem Tr[quadrupol] -14252.597706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction -10.096621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13771E-02 rms(broyden)= 0.13767E-02 rms(prec ) = 0.18426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 17.5219 11.9552 4.2968 2.3380 2.3018 1.8310 1.8310 1.4824 1.2142 1.0073 1.0073 1.0536 0.8302 0.6580 0.6580 0.6312 0.0427 0.5295 0.5295 0.5385 0.4477 0.3682 0.3682 0.3868 0.3800 0.1639 0.1668 0.1668 0.1698 0.2058 0.3335 0.3157 0.3054 0.2960 0.2342 0.2717 0.2662 0.2561 0.2479 0.2424 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55535363 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407628.83320714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65195735 PAW double counting = 61837.98594487 -60217.13456438 entropy T*S EENTRO = -0.00001344 eigenvalues EBANDS = -2537.11947142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48658859 eV energy without entropy = -417.48657516 energy(sigma->0) = -417.48658411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5541 total energy-change (2. order) :-0.2340745E-03 (-0.1484926E-06) number of electron 674.0000009 magnetization -0.0017964 augmentation part 200.1941730 magnetization 0.0004646 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.118589 electrons x Angstroem Tr[quadrupol] -14252.580087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000411 eV added-field ion interaction -10.484871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11396E-02 rms(broyden)= 0.11394E-02 rms(prec ) = 0.15769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 18.0333 11.9572 4.3359 2.5467 2.2532 1.8823 1.8823 1.4914 1.4914 1.0076 1.0076 0.9807 0.8353 0.7331 0.7331 0.5944 0.5944 0.5507 0.5507 0.0544 0.4753 0.4054 0.3587 0.3587 0.3883 0.3519 0.1638 0.1668 0.1668 0.1698 0.2058 0.3308 0.3122 0.3039 0.2882 0.2332 0.2703 0.2661 0.2560 0.2480 0.2417 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.16710122 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407628.92643397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65187057 PAW double counting = 61837.96017355 -60217.10882365 entropy T*S EENTRO = -0.00001816 eigenvalues EBANDS = -2536.63810416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48682267 eV energy without entropy = -417.48680451 energy(sigma->0) = -417.48681661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3863 total energy-change (2. order) :-0.1860059E-03 (-0.5746855E-07) number of electron 674.0000009 magnetization -0.0042192 augmentation part 200.1941092 magnetization -0.0015108 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.118979 electrons x Angstroem Tr[quadrupol] -14252.560240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -10.874370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59868E-03 rms(broyden)= 0.59826E-03 rms(prec ) = 0.68490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 17.9347 11.9539 4.6378 2.6614 2.2311 1.9620 1.9620 1.4672 1.2933 1.0988 1.0988 1.0502 0.8336 0.7430 0.7430 0.7019 0.5738 0.5738 0.5836 0.0651 0.5094 0.4416 0.3858 0.3858 0.3523 0.3523 0.1638 0.1698 0.1668 0.1668 0.3316 0.3316 0.2065 0.2271 0.3044 0.2981 0.2841 0.2706 0.2658 0.2545 0.2485 0.2427 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.77759917 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407628.96873770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65170426 PAW double counting = 61837.96742510 -60217.11630833 entropy T*S EENTRO = -0.00001506 eigenvalues EBANDS = -2536.20608805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48700867 eV energy without entropy = -417.48699361 energy(sigma->0) = -417.48700365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3875 total energy-change (2. order) :-0.2334061E-03 (-0.6229182E-07) number of electron 674.0000009 magnetization -0.0042141 augmentation part 200.1942008 magnetization -0.0012902 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.119145 electrons x Angstroem Tr[quadrupol] -14252.576179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -10.533985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60458E-03 rms(broyden)= 0.60420E-03 rms(prec ) = 0.67507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 17.9237 11.9495 4.9159 2.7215 2.2167 1.8834 1.8834 1.6159 1.2853 1.2853 1.0199 1.0199 0.9502 0.8444 0.7573 0.7573 0.5804 0.5804 0.5918 0.5918 0.0631 0.4705 0.3993 0.3993 0.3618 0.3618 0.3743 0.3337 0.1638 0.1698 0.1668 0.1668 0.2052 0.2158 0.3208 0.3046 0.2965 0.2421 0.2437 0.2478 0.2562 0.2593 0.2717 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.11798270 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.03225535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65152026 PAW double counting = 61837.92063248 -60217.07001160 entropy T*S EENTRO = -0.00001749 eigenvalues EBANDS = -2536.48250501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48724208 eV energy without entropy = -417.48722459 energy(sigma->0) = -417.48723625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4248 total energy-change (2. order) :-0.3256181E-03 (-0.9920514E-07) number of electron 674.0000009 magnetization -0.0006632 augmentation part 200.1942537 magnetization 0.0017196 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.119168 electrons x Angstroem Tr[quadrupol] -14252.609578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -9.824942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71657E-03 rms(broyden)= 0.71626E-03 rms(prec ) = 0.93494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 11.0592 11.0592 4.0991 2.5551 2.3814 1.6050 1.6050 1.5381 1.5381 0.9792 0.9792 1.0295 0.7608 0.7608 0.7793 0.6215 0.5890 0.5890 0.0461 0.5214 0.4077 0.3783 0.3783 0.3835 0.1639 0.1697 0.1668 0.1668 0.3454 0.3385 0.2163 0.3118 0.3097 0.2948 0.2702 0.2653 0.2388 0.2434 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.82702536 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.12968188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65141925 PAW double counting = 61837.87897948 -60217.02875028 entropy T*S EENTRO = -0.00001253 eigenvalues EBANDS = -2537.09395902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48756770 eV energy without entropy = -417.48755517 energy(sigma->0) = -417.48756352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4436 total energy-change (2. order) :-0.2554244E-03 (-0.1211998E-06) number of electron 674.0000009 magnetization -0.0008305 augmentation part 200.1942241 magnetization 0.0002609 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.119132 electrons x Angstroem Tr[quadrupol] -14252.660410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -8.755678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56158E-03 rms(broyden)= 0.56119E-03 rms(prec ) = 0.76619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 11.2060 11.2060 4.2419 2.8863 2.3011 1.8909 1.5980 1.5253 1.5253 0.9786 0.9786 1.0535 0.8049 0.8049 0.7799 0.5907 0.5907 0.5816 0.0464 0.5344 0.4999 0.3897 0.3897 0.3825 0.1639 0.1699 0.1668 0.1668 0.2154 0.3456 0.3305 0.3104 0.3104 0.3161 0.2378 0.2428 0.2449 0.2472 0.2653 0.2703 0.2934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89628985 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.21743005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65152201 PAW double counting = 61837.87993189 -60217.02967701 entropy T*S EENTRO = -0.00001564 eigenvalues EBANDS = -2538.07585610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48782312 eV energy without entropy = -417.48780749 energy(sigma->0) = -417.48781791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3275 total energy-change (2. order) :-0.1863113E-03 (-0.5095591E-07) number of electron 674.0000009 magnetization 0.0011475 augmentation part 200.1942164 magnetization 0.0021026 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.119040 electrons x Angstroem Tr[quadrupol] -14252.693541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -8.038581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41772E-03 rms(broyden)= 0.41719E-03 rms(prec ) = 0.57324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 11.3111 11.3111 4.6744 3.1510 2.2252 2.2252 1.6052 1.4782 1.4782 0.9831 0.9831 1.1068 0.8373 0.8373 0.7887 0.6975 0.6505 0.6061 0.6061 0.0450 0.5238 0.1639 0.1698 0.1668 0.1668 0.3886 0.3886 0.3769 0.3430 0.3430 0.3432 0.2147 0.3113 0.3113 0.2988 0.2873 0.2338 0.2702 0.2654 0.2472 0.2424 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61338783 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.22963251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65138249 PAW double counting = 61837.88244929 -60217.03222462 entropy T*S EENTRO = -0.00001455 eigenvalues EBANDS = -2538.78076930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48800943 eV energy without entropy = -417.48799488 energy(sigma->0) = -417.48800458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3870 total energy-change (2. order) :-0.1621061E-03 (-0.8019127E-07) number of electron 674.0000009 magnetization -0.0014135 augmentation part 200.1941281 magnetization -0.0011815 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.119119 electrons x Angstroem Tr[quadrupol] -14252.708489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -7.688479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18209E-03 rms(broyden)= 0.18083E-03 rms(prec ) = 0.19339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 11.8784 11.0750 5.2887 3.4513 2.3152 2.3152 1.5395 1.4567 1.4567 1.2357 1.0117 1.0117 1.0460 0.8770 0.7772 0.7133 0.7133 0.0413 0.5891 0.5891 0.5233 0.4890 0.1638 0.1700 0.1667 0.1667 0.3907 0.3907 0.3731 0.2068 0.2236 0.3437 0.3365 0.3244 0.3112 0.3112 0.2949 0.2704 0.2589 0.2653 0.2473 0.2440 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96348939 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.24818852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65140234 PAW double counting = 61837.88642984 -60217.03592567 entropy T*S EENTRO = -0.00001768 eigenvalues EBANDS = -2539.11277318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48817154 eV energy without entropy = -417.48815386 energy(sigma->0) = -417.48816565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4157 total energy-change (2. order) :-0.1678555E-03 (-0.1157914E-06) number of electron 674.0000009 magnetization -0.0011623 augmentation part 200.1941141 magnetization -0.0004450 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.118984 electrons x Angstroem Tr[quadrupol] -14252.723145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -7.324734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13102E-03 rms(broyden)= 0.12933E-03 rms(prec ) = 0.13645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 11.9213 10.7302 6.7667 3.4727 2.3090 2.3090 1.6635 1.3961 1.3961 1.3681 1.0290 1.0290 1.2035 0.8399 0.8399 0.6867 0.6867 0.6301 0.6301 0.6108 0.0401 0.5045 0.4434 0.3918 0.3899 0.1637 0.1699 0.1668 0.1668 0.2013 0.3616 0.2220 0.3380 0.3252 0.3160 0.3160 0.2971 0.2971 0.2422 0.2438 0.2474 0.2585 0.2702 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32723506 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.21858310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65112511 PAW double counting = 61837.86443261 -60217.01387288 entropy T*S EENTRO = -0.00001512 eigenvalues EBANDS = -2539.50607302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48833939 eV energy without entropy = -417.48832427 energy(sigma->0) = -417.48833435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5098437E-04 (-0.4153376E-07) number of electron 674.0000009 magnetization -0.0007295 augmentation part 200.1941117 magnetization -0.0002085 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.118976 electrons x Angstroem Tr[quadrupol] -14252.740075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -6.969274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11436E-03 rms(broyden)= 0.11243E-03 rms(prec ) = 0.13480E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 11.7472 6.6327 6.6327 3.3254 2.3778 1.9440 1.5871 1.4045 1.3326 0.9266 0.9266 1.0400 0.8707 0.8707 0.6865 0.6663 0.0120 0.6049 0.5626 0.4455 0.4455 0.4144 0.3893 0.3678 0.1637 0.1677 0.1667 0.1991 0.1991 0.3394 0.3307 0.3098 0.2973 0.2329 0.2818 0.2758 0.2651 0.2490 0.2468 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.68269518 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.22961236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65111256 PAW double counting = 61837.85503648 -60217.00444578 entropy T*S EENTRO = -0.00001669 eigenvalues EBANDS = -2539.85057171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48839038 eV energy without entropy = -417.48837369 energy(sigma->0) = -417.48838481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3629 total energy-change (2. order) :-0.4483385E-04 (-0.6811827E-07) number of electron 674.0000009 magnetization -0.0011104 augmentation part 200.1941038 magnetization -0.0008054 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.118949 electrons x Angstroem Tr[quadrupol] -14252.756562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -6.612811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66162E-04 rms(broyden)= 0.62758E-04 rms(prec ) = 0.69081E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2571 11.9938 6.7555 6.7555 3.3976 2.3866 1.9542 1.7161 1.4060 1.4060 0.9156 0.9156 1.0546 0.8812 0.8812 0.6970 0.6970 0.0115 0.6139 0.5603 0.5452 0.4491 0.4491 0.3945 0.3877 0.3683 0.1636 0.1677 0.1667 0.1955 0.1955 0.3346 0.3282 0.3080 0.2975 0.2849 0.2302 0.2747 0.2648 0.2488 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.03915796 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.22174232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65106050 PAW double counting = 61837.85797985 -60217.00738511 entropy T*S EENTRO = -0.00001564 eigenvalues EBANDS = -2540.21490240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48843521 eV energy without entropy = -417.48841958 energy(sigma->0) = -417.48843000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) :-0.1451376E-04 (-0.2682700E-07) number of electron 674.0000009 magnetization -0.0007816 augmentation part 200.1941111 magnetization -0.0004018 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.118907 electrons x Angstroem Tr[quadrupol] -14252.755880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -6.610491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66151E-04 rms(broyden)= 0.62752E-04 rms(prec ) = 0.67514E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 12.2315 6.8274 6.8274 3.3977 2.6657 2.0011 1.9096 1.4366 1.4366 0.9220 0.9220 1.0670 0.9086 0.9086 0.8044 0.6999 0.0131 0.6277 0.5927 0.5622 0.4480 0.4480 0.1636 0.1676 0.1667 0.1951 0.1951 0.3950 0.3876 0.3773 0.3572 0.3369 0.3267 0.2260 0.2963 0.3087 0.2446 0.2446 0.2490 0.2725 0.2725 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.04147831 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.20609459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65097741 PAW double counting = 61837.85954350 -60217.00895698 entropy T*S EENTRO = -0.00001624 eigenvalues EBANDS = -2540.23279307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48844973 eV energy without entropy = -417.48843348 energy(sigma->0) = -417.48844431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2775 total energy-change (2. order) :-0.7316376E-05 (-0.2303685E-07) number of electron 674.0000009 magnetization -0.0007816 augmentation part 200.1941111 magnetization -0.0004018 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.118894 electrons x Angstroem Tr[quadrupol] -14252.791451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -5.900281 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.75168857 Ewald energy TEWEN = 357726.45677862 -Hartree energ DENC = -407629.20148086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65095737 PAW double counting = 61837.86490007 -60217.01432473 entropy T*S EENTRO = -0.00001613 eigenvalues EBANDS = -2540.94759327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48845704 eV energy without entropy = -417.48844091 energy(sigma->0) = -417.48845167 -------------------------------------------------------------------------------------------------------- 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 -73.8582 2 -73.8576 3 -73.8548 4 -73.8541 5 -73.8440 6 -73.8334 7 -73.8409 8 -73.8508 9 -73.8577 10 -73.8515 11 -73.8620 12 -73.8359 13 -73.8572 14 -73.8563 15 -73.8606 16 -73.8532 17 -74.3790 18 -74.3821 19 -74.3677 20 -74.3501 21 -74.3774 22 -74.3698 23 -74.3603 24 -74.3788 25 -74.3461 26 -74.3677 27 -74.3605 28 -74.3685 29 -74.3864 30 -74.3768 31 -74.3699 32 -74.3476 33 -74.3552 34 -74.3382 35 -74.3614 36 -74.3666 37 -74.3620 38 -74.3575 39 -74.3629 40 -74.3633 41 -74.3423 42 -74.3471 43 -74.3445 44 -74.3418 45 -74.3350 46 -74.3593 47 -74.3898 48 -74.3553 49 -73.8126 50 -73.8507 51 -73.8141 52 -73.8604 53 -74.1923 54 -73.8294 55 -73.8343 56 -73.8570 57 -73.8628 58 -73.8464 59 -73.8482 60 -73.8450 61 -73.8635 62 -73.8511 63 -73.8277 64 -73.8629 65 -40.2213 66 -39.3489 67 -38.9188 68 -40.5929 69 -76.8990 70 -76.8621 71 -76.7937 72 -76.4619 73 -95.2220 E-fermi : -0.1872 XC(G=0): -5.1052 alpha+bet : -5.3926 Fermi energy: -0.1872348303 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8985 1.00000 2 -21.3792 1.00000 3 -20.9502 1.00000 4 -20.8277 1.00000 5 -12.5811 1.00000 6 -9.8066 1.00000 7 -9.5434 1.00000 8 -9.2455 1.00000 9 -8.4461 1.00000 10 -7.9723 1.00000 11 -7.9691 1.00000 12 -7.9665 1.00000 13 -7.9654 1.00000 14 -7.9608 1.00000 15 -7.9596 1.00000 16 -7.6586 1.00000 17 -7.3116 1.00000 18 -7.2729 1.00000 19 -7.2625 1.00000 20 -7.0402 1.00000 21 -7.0336 1.00000 22 -7.0304 1.00000 23 -6.9185 1.00000 24 -6.8911 1.00000 25 -6.8902 1.00000 26 -6.8873 1.00000 27 -6.8752 1.00000 28 -6.8732 1.00000 29 -6.8703 1.00000 30 -6.8679 1.00000 31 -6.8620 1.00000 32 -6.4986 1.00000 33 -6.4293 1.00000 34 -6.4275 1.00000 35 -6.4037 1.00000 36 -6.1315 1.00000 37 -6.1264 1.00000 38 -6.1253 1.00000 39 -6.1249 1.00000 40 -6.1236 1.00000 41 -6.1216 1.00000 42 -6.1192 1.00000 43 -6.1182 1.00000 44 -6.1171 1.00000 45 -6.1156 1.00000 46 -6.1145 1.00000 47 -6.1120 1.00000 48 -6.1097 1.00000 49 -6.1086 1.00000 50 -6.0937 1.00000 51 -6.0236 1.00000 52 -6.0213 1.00000 53 -6.0142 1.00000 54 -5.9713 1.00000 55 -5.9669 1.00000 56 -5.9623 1.00000 57 -5.9582 1.00000 58 -5.9554 1.00000 59 -5.9532 1.00000 60 -5.8214 1.00000 61 -5.7700 1.00000 62 -5.7637 1.00000 63 -5.7573 1.00000 64 -5.7547 1.00000 65 -5.7482 1.00000 66 -5.6628 1.00000 67 -5.6436 1.00000 68 -5.6390 1.00000 69 -5.6367 1.00000 70 -5.6337 1.00000 71 -5.6327 1.00000 72 -5.5808 1.00000 73 -5.3107 1.00000 74 -5.2880 1.00000 75 -5.2864 1.00000 76 -5.2855 1.00000 77 -5.2823 1.00000 78 -5.2773 1.00000 79 -5.2112 1.00000 80 -5.2029 1.00000 81 -5.1849 1.00000 82 -5.1457 1.00000 83 -5.1379 1.00000 84 -5.1300 1.00000 85 -5.1295 1.00000 86 -5.1261 1.00000 87 -5.1224 1.00000 88 -5.0907 1.00000 89 -5.0896 1.00000 90 -5.0880 1.00000 91 -5.0832 1.00000 92 -5.0776 1.00000 93 -5.0748 1.00000 94 -5.0406 1.00000 95 -4.7759 1.00000 96 -4.6838 1.00000 97 -4.6769 1.00000 98 -4.6741 1.00000 99 -4.6694 1.00000 100 -4.6649 1.00000 101 -4.6370 1.00000 102 -4.6252 1.00000 103 -4.6210 1.00000 104 -4.6206 1.00000 105 -4.6175 1.00000 106 -4.6149 1.00000 107 -4.6143 1.00000 108 -4.6123 1.00000 109 -4.6104 1.00000 110 -4.6088 1.00000 111 -4.6061 1.00000 112 -4.5986 1.00000 113 -4.5488 1.00000 114 -4.4801 1.00000 115 -4.4794 1.00000 116 -4.4768 1.00000 117 -4.4749 1.00000 118 -4.4725 1.00000 119 -4.3520 1.00000 120 -4.2579 1.00000 121 -4.1994 1.00000 122 -4.1920 1.00000 123 -4.1865 1.00000 124 -4.1852 1.00000 125 -4.1834 1.00000 126 -4.1817 1.00000 127 -4.1743 1.00000 128 -4.1706 1.00000 129 -4.1084 1.00000 130 -4.0988 1.00000 131 -4.0856 1.00000 132 -4.0697 1.00000 133 -4.0458 1.00000 134 -4.0364 1.00000 135 -4.0290 1.00000 136 -4.0263 1.00000 137 -4.0238 1.00000 138 -4.0181 1.00000 139 -3.9886 1.00000 140 -3.8855 1.00000 141 -3.8842 1.00000 142 -3.8779 1.00000 143 -3.8744 1.00000 144 -3.8712 1.00000 145 -3.8675 1.00000 146 -3.8643 1.00000 147 -3.8606 1.00000 148 -3.8404 1.00000 149 -3.7530 1.00000 150 -3.7512 1.00000 151 -3.6758 1.00000 152 -3.6526 1.00000 153 -3.6482 1.00000 154 -3.6467 1.00000 155 -3.6443 1.00000 156 -3.6379 1.00000 157 -3.6183 1.00000 158 -3.5665 1.00000 159 -3.5580 1.00000 160 -3.5566 1.00000 161 -3.4096 1.00000 162 -3.4017 1.00000 163 -3.3967 1.00000 164 -3.3947 1.00000 165 -3.3901 1.00000 166 -3.3836 1.00000 167 -3.3165 1.00000 168 -3.2977 1.00000 169 -3.2962 1.00000 170 -3.2922 1.00000 171 -3.2831 1.00000 172 -3.2786 1.00000 173 -3.2768 1.00000 174 -3.2681 1.00000 175 -3.2272 1.00000 176 -3.2195 1.00000 177 -3.2159 1.00000 178 -3.2090 1.00000 179 -3.2087 1.00000 180 -3.2067 1.00000 181 -3.2035 1.00000 182 -3.2000 1.00000 183 -3.1993 1.00000 184 -3.1970 1.00000 185 -3.1943 1.00000 186 -3.1934 1.00000 187 -3.1902 1.00000 188 -3.1897 1.00000 189 -3.1884 1.00000 190 -3.1852 1.00000 191 -3.1797 1.00000 192 -3.1780 1.00000 193 -3.1743 1.00000 194 -3.1694 1.00000 195 -3.0817 1.00000 196 -3.0714 1.00000 197 -3.0601 1.00000 198 -3.0544 1.00000 199 -3.0514 1.00000 200 -3.0448 1.00000 201 -3.0340 1.00000 202 -3.0060 1.00000 203 -2.9958 1.00000 204 -2.9914 1.00000 205 -2.9900 1.00000 206 -2.9674 1.00000 207 -2.9502 1.00000 208 -2.9117 1.00000 209 -2.9036 1.00000 210 -2.9022 1.00000 211 -2.8908 1.00000 212 -2.8774 1.00000 213 -2.8703 1.00000 214 -2.8652 1.00000 215 -2.8437 1.00000 216 -2.7765 1.00000 217 -2.6116 1.00000 218 -2.5652 1.00000 219 -2.4970 1.00000 220 -2.4944 1.00000 221 -2.4924 1.00000 222 -2.4881 1.00000 223 -2.4853 1.00000 224 -2.4819 1.00000 225 -2.4225 1.00000 226 -2.4201 1.00000 227 -2.4168 1.00000 228 -2.4136 1.00000 229 -2.4115 1.00000 230 -2.4084 1.00000 231 -2.3729 1.00000 232 -2.3719 1.00000 233 -2.3638 1.00000 234 -2.3067 1.00000 235 -2.2976 1.00000 236 -2.2720 1.00000 237 -2.2261 1.00000 238 -2.2254 1.00000 239 -2.2157 1.00000 240 -2.2147 1.00000 241 -2.2117 1.00000 242 -2.2044 1.00000 243 -2.1334 1.00000 244 -2.1239 1.00000 245 -2.1206 1.00000 246 -2.1181 1.00000 247 -2.0881 1.00000 248 -2.0192 1.00000 249 -1.8510 1.00000 250 -1.8442 1.00000 251 -1.8415 1.00000 252 -1.8227 1.00000 253 -1.8209 1.00000 254 -1.8190 1.00000 255 -1.7863 1.00000 256 -1.7687 1.00000 257 -1.7605 1.00000 258 -1.7570 1.00000 259 -1.7470 1.00000 260 -1.7385 1.00000 261 -1.7364 1.00000 262 -1.7334 1.00000 263 -1.7120 1.00000 264 -1.7101 1.00000 265 -1.7079 1.00000 266 -1.7043 1.00000 267 -1.7012 1.00000 268 -1.6997 1.00000 269 -1.5538 1.00000 270 -1.5473 1.00000 271 -1.5425 1.00000 272 -1.5277 1.00000 273 -1.5172 1.00000 274 -1.5137 1.00000 275 -1.4924 1.00000 276 -1.4688 1.00000 277 -1.4655 1.00000 278 -1.4627 1.00000 279 -1.4470 1.00000 280 -1.4354 1.00000 281 -1.4158 1.00000 282 -1.4133 1.00000 283 -1.4094 1.00000 284 -1.4037 1.00000 285 -1.3979 1.00000 286 -1.3889 1.00000 287 -1.3811 1.00000 288 -1.2674 1.00000 289 -1.2616 1.00000 290 -1.2517 1.00000 291 -1.2467 1.00000 292 -1.2457 1.00000 293 -1.2427 1.00000 294 -1.2159 1.00000 295 -1.1498 1.00000 296 -1.1465 1.00000 297 -1.1366 1.00000 298 -0.9727 1.00000 299 -0.9433 1.00000 300 -0.9188 1.00000 301 -0.7551 1.00000 302 -0.7510 1.00000 303 -0.7301 1.00000 304 -0.7264 1.00000 305 -0.7240 1.00000 306 -0.7176 1.00000 307 -0.6715 1.00000 308 -0.6678 1.00000 309 -0.6107 1.00000 310 -0.5479 1.00000 311 -0.5287 1.00000 312 -0.5253 1.00000 313 -0.5225 1.00000 314 -0.5109 1.00000 315 -0.4541 1.00000 316 -0.4120 1.00000 317 -0.4076 1.00000 318 -0.3486 1.00002 319 -0.3264 1.00030 320 -0.3217 1.00048 321 -0.3186 1.00064 322 -0.2221 0.95905 323 -0.2062 0.79731 324 -0.1663 0.17802 325 -0.1654 0.16605 326 -0.1575 0.08279 327 -0.1492 0.02091 328 -0.1473 0.01054 329 -0.1462 0.00466 330 -0.1445 -0.00255 331 -0.1419 -0.01255 332 -0.1378 -0.02387 333 -0.1368 -0.02609 334 -0.1339 -0.03075 335 -0.1145 -0.02961 336 -0.0971 -0.01429 337 -0.0944 -0.01233 338 -0.0903 -0.00969 339 0.0430 -0.00000 340 0.0622 -0.00000 341 0.0818 -0.00000 342 0.0857 -0.00000 343 0.0870 -0.00000 344 0.0871 -0.00000 345 0.0887 -0.00000 346 0.0941 -0.00000 347 0.1049 -0.00000 348 0.1061 -0.00000 349 0.1119 -0.00000 350 0.1151 -0.00000 351 0.1173 -0.00000 352 0.1188 -0.00000 353 0.2605 -0.00000 354 0.3821 -0.00000 355 0.3828 -0.00000 356 0.3941 -0.00000 357 0.4126 -0.00000 358 0.4131 -0.00000 359 0.4199 -0.00000 360 0.5594 -0.00000 361 0.7355 -0.00000 362 0.7624 -0.00000 363 0.8151 -0.00000 364 1.8676 0.00000 365 1.8704 0.00000 366 1.8723 0.00000 367 1.8744 0.00000 368 1.8748 0.00000 369 1.8751 0.00000 370 2.0578 0.00000 371 2.1430 0.00000 372 2.1891 0.00000 373 2.1976 0.00000 374 2.2021 0.00000 375 2.2088 0.00000 376 2.2145 0.00000 377 2.2254 0.00000 378 2.3322 0.00000 379 2.3912 0.00000 380 2.3970 0.00000 381 2.4046 0.00000 382 2.4100 0.00000 383 2.4158 0.00000 384 2.4774 0.00000 385 2.5410 0.00000 386 2.5458 0.00000 387 2.5807 0.00000 388 2.8785 0.00000 389 2.8872 0.00000 390 2.8909 0.00000 391 3.3144 0.00000 392 3.4912 0.00000 393 3.5138 0.00000 394 3.5212 0.00000 395 3.5414 0.00000 396 3.5761 0.00000 397 3.7406 0.00000 398 4.3477 0.00000 399 4.4068 0.00000 400 4.5171 0.00000 401 4.5360 0.00000 402 4.5384 0.00000 403 4.5602 0.00000 404 4.8478 0.00000 405 4.9677 0.00000 406 5.2528 0.00000 407 5.3012 0.00000 408 5.3431 0.00000 409 5.3706 0.00000 410 5.4033 0.00000 411 5.4434 0.00000 412 5.4665 0.00000 413 5.5533 0.00000 414 5.7103 0.00000 415 5.8044 0.00000 416 5.8435 0.00000 417 5.8674 0.00000 418 5.8989 0.00000 419 5.9289 0.00000 420 6.0007 0.00000 421 6.0850 0.00000 422 6.2445 0.00000 423 6.3432 0.00000 424 6.3899 0.00000 425 6.4509 0.00000 426 6.4551 0.00000 427 6.4744 0.00000 428 6.4803 0.00000 429 6.5029 0.00000 430 6.6423 0.00000 431 6.7101 0.00000 432 6.7936 0.00000 433 6.8374 0.00000 434 6.8445 0.00000 435 6.8698 0.00000 436 6.8944 0.00000 437 7.0483 0.00000 438 7.1460 0.00000 439 7.1712 0.00000 440 7.1872 0.00000 441 7.2340 0.00000 442 7.2928 0.00000 443 7.3104 0.00000 444 7.3707 0.00000 445 7.3859 0.00000 446 7.4247 0.00000 447 7.4624 0.00000 448 7.4803 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8985 1.00000 2 -21.3791 1.00000 3 -20.9501 1.00000 4 -20.8276 1.00000 5 -12.5812 1.00000 6 -9.5733 1.00000 7 -9.5332 1.00000 8 -9.2452 1.00000 9 -8.8817 1.00000 10 -8.2742 1.00000 11 -8.2692 1.00000 12 -8.2077 1.00000 13 -7.6727 1.00000 14 -7.5469 1.00000 15 -7.3839 1.00000 16 -7.3793 1.00000 17 -7.2679 1.00000 18 -7.2384 1.00000 19 -7.0744 1.00000 20 -7.0496 1.00000 21 -7.0443 1.00000 22 -7.0357 1.00000 23 -7.0303 1.00000 24 -6.8683 1.00000 25 -6.8630 1.00000 26 -6.8075 1.00000 27 -6.7102 1.00000 28 -6.7039 1.00000 29 -6.6745 1.00000 30 -6.6447 1.00000 31 -6.6406 1.00000 32 -6.5749 1.00000 33 -6.5338 1.00000 34 -6.5119 1.00000 35 -6.4652 1.00000 36 -6.4247 1.00000 37 -6.4174 1.00000 38 -6.3810 1.00000 39 -6.3093 1.00000 40 -6.3048 1.00000 41 -6.2994 1.00000 42 -6.2791 1.00000 43 -6.2712 1.00000 44 -6.1712 1.00000 45 -6.1662 1.00000 46 -6.1474 1.00000 47 -6.1015 1.00000 48 -6.0592 1.00000 49 -6.0508 1.00000 50 -5.9948 1.00000 51 -5.9927 1.00000 52 -5.9701 1.00000 53 -5.9622 1.00000 54 -5.9431 1.00000 55 -5.9393 1.00000 56 -5.9238 1.00000 57 -5.9082 1.00000 58 -5.9010 1.00000 59 -5.8968 1.00000 60 -5.8930 1.00000 61 -5.8896 1.00000 62 -5.8873 1.00000 63 -5.8760 1.00000 64 -5.8099 1.00000 65 -5.8045 1.00000 66 -5.7521 1.00000 67 -5.7298 1.00000 68 -5.7053 1.00000 69 -5.6621 1.00000 70 -5.6335 1.00000 71 -5.6008 1.00000 72 -5.5542 1.00000 73 -5.5459 1.00000 74 -5.5413 1.00000 75 -5.5181 1.00000 76 -5.4766 1.00000 77 -5.4724 1.00000 78 -5.3506 1.00000 79 -5.3458 1.00000 80 -5.2452 1.00000 81 -5.2347 1.00000 82 -5.1908 1.00000 83 -5.1738 1.00000 84 -5.1417 1.00000 85 -5.1287 1.00000 86 -5.1161 1.00000 87 -5.0678 1.00000 88 -5.0238 1.00000 89 -5.0162 1.00000 90 -5.0032 1.00000 91 -4.9950 1.00000 92 -4.9643 1.00000 93 -4.9499 1.00000 94 -4.9303 1.00000 95 -4.9240 1.00000 96 -4.8876 1.00000 97 -4.8472 1.00000 98 -4.8298 1.00000 99 -4.7903 1.00000 100 -4.7688 1.00000 101 -4.7307 1.00000 102 -4.7255 1.00000 103 -4.7125 1.00000 104 -4.6939 1.00000 105 -4.6867 1.00000 106 -4.6627 1.00000 107 -4.6500 1.00000 108 -4.5972 1.00000 109 -4.5674 1.00000 110 -4.5531 1.00000 111 -4.5376 1.00000 112 -4.5227 1.00000 113 -4.5030 1.00000 114 -4.4822 1.00000 115 -4.4510 1.00000 116 -4.4256 1.00000 117 -4.3810 1.00000 118 -4.3130 1.00000 119 -4.3106 1.00000 120 -4.3033 1.00000 121 -4.2714 1.00000 122 -4.2600 1.00000 123 -4.2298 1.00000 124 -4.1880 1.00000 125 -4.1480 1.00000 126 -4.1123 1.00000 127 -4.1044 1.00000 128 -4.0999 1.00000 129 -4.0935 1.00000 130 -4.0698 1.00000 131 -4.0451 1.00000 132 -4.0074 1.00000 133 -3.9999 1.00000 134 -3.9978 1.00000 135 -3.9894 1.00000 136 -3.9831 1.00000 137 -3.9403 1.00000 138 -3.9308 1.00000 139 -3.9226 1.00000 140 -3.9060 1.00000 141 -3.9006 1.00000 142 -3.8760 1.00000 143 -3.8705 1.00000 144 -3.8431 1.00000 145 -3.8130 1.00000 146 -3.8013 1.00000 147 -3.7165 1.00000 148 -3.7104 1.00000 149 -3.7013 1.00000 150 -3.6939 1.00000 151 -3.6850 1.00000 152 -3.6827 1.00000 153 -3.6656 1.00000 154 -3.6556 1.00000 155 -3.6149 1.00000 156 -3.6134 1.00000 157 -3.5912 1.00000 158 -3.5689 1.00000 159 -3.5622 1.00000 160 -3.5453 1.00000 161 -3.5333 1.00000 162 -3.5025 1.00000 163 -3.4975 1.00000 164 -3.4907 1.00000 165 -3.4815 1.00000 166 -3.4778 1.00000 167 -3.4698 1.00000 168 -3.4425 1.00000 169 -3.4340 1.00000 170 -3.4281 1.00000 171 -3.3786 1.00000 172 -3.3742 1.00000 173 -3.3547 1.00000 174 -3.3451 1.00000 175 -3.3425 1.00000 176 -3.3295 1.00000 177 -3.3165 1.00000 178 -3.3109 1.00000 179 -3.2969 1.00000 180 -3.2888 1.00000 181 -3.2822 1.00000 182 -3.2303 1.00000 183 -3.2223 1.00000 184 -3.2003 1.00000 185 -3.1849 1.00000 186 -3.1780 1.00000 187 -3.1696 1.00000 188 -3.1602 1.00000 189 -3.1486 1.00000 190 -3.1370 1.00000 191 -3.1326 1.00000 192 -3.1295 1.00000 193 -3.1247 1.00000 194 -3.1065 1.00000 195 -3.1037 1.00000 196 -3.0945 1.00000 197 -3.0809 1.00000 198 -3.0476 1.00000 199 -3.0263 1.00000 200 -2.9515 1.00000 201 -2.9270 1.00000 202 -2.9150 1.00000 203 -2.8674 1.00000 204 -2.8437 1.00000 205 -2.8372 1.00000 206 -2.8191 1.00000 207 -2.8161 1.00000 208 -2.8003 1.00000 209 -2.7269 1.00000 210 -2.7173 1.00000 211 -2.7037 1.00000 212 -2.7014 1.00000 213 -2.6986 1.00000 214 -2.6601 1.00000 215 -2.5936 1.00000 216 -2.5529 1.00000 217 -2.5397 1.00000 218 -2.5365 1.00000 219 -2.5311 1.00000 220 -2.5156 1.00000 221 -2.4699 1.00000 222 -2.3829 1.00000 223 -2.3678 1.00000 224 -2.3629 1.00000 225 -2.3608 1.00000 226 -2.3578 1.00000 227 -2.3545 1.00000 228 -2.3499 1.00000 229 -2.3449 1.00000 230 -2.3387 1.00000 231 -2.3351 1.00000 232 -2.3187 1.00000 233 -2.2965 1.00000 234 -2.2751 1.00000 235 -2.2578 1.00000 236 -2.2543 1.00000 237 -2.2308 1.00000 238 -2.1651 1.00000 239 -2.1616 1.00000 240 -2.1541 1.00000 241 -2.1528 1.00000 242 -2.1081 1.00000 243 -2.0920 1.00000 244 -2.0672 1.00000 245 -2.0213 1.00000 246 -1.9845 1.00000 247 -1.9555 1.00000 248 -1.9479 1.00000 249 -1.9203 1.00000 250 -1.9090 1.00000 251 -1.8860 1.00000 252 -1.8811 1.00000 253 -1.7986 1.00000 254 -1.7953 1.00000 255 -1.7772 1.00000 256 -1.7599 1.00000 257 -1.7046 1.00000 258 -1.6994 1.00000 259 -1.6107 1.00000 260 -1.5926 1.00000 261 -1.5888 1.00000 262 -1.5733 1.00000 263 -1.5707 1.00000 264 -1.5531 1.00000 265 -1.5515 1.00000 266 -1.5072 1.00000 267 -1.4998 1.00000 268 -1.4215 1.00000 269 -1.4028 1.00000 270 -1.3912 1.00000 271 -1.3852 1.00000 272 -1.3787 1.00000 273 -1.3644 1.00000 274 -1.3351 1.00000 275 -1.3269 1.00000 276 -1.3080 1.00000 277 -1.3007 1.00000 278 -1.2953 1.00000 279 -1.2886 1.00000 280 -1.2829 1.00000 281 -1.2607 1.00000 282 -1.2538 1.00000 283 -1.2449 1.00000 284 -1.2178 1.00000 285 -1.1973 1.00000 286 -1.1855 1.00000 287 -1.1709 1.00000 288 -1.1432 1.00000 289 -1.1242 1.00000 290 -1.0939 1.00000 291 -1.0909 1.00000 292 -1.0458 1.00000 293 -1.0352 1.00000 294 -1.0298 1.00000 295 -1.0279 1.00000 296 -1.0135 1.00000 297 -0.9774 1.00000 298 -0.8716 1.00000 299 -0.8622 1.00000 300 -0.8306 1.00000 301 -0.8223 1.00000 302 -0.8076 1.00000 303 -0.8027 1.00000 304 -0.7818 1.00000 305 -0.7603 1.00000 306 -0.7385 1.00000 307 -0.7042 1.00000 308 -0.6928 1.00000 309 -0.6765 1.00000 310 -0.6383 1.00000 311 -0.6236 1.00000 312 -0.6214 1.00000 313 -0.6045 1.00000 314 -0.5733 1.00000 315 -0.5578 1.00000 316 -0.5537 1.00000 317 -0.5165 1.00000 318 -0.5057 1.00000 319 -0.4944 1.00000 320 -0.4865 1.00000 321 -0.4451 1.00000 322 -0.4336 1.00000 323 -0.4069 1.00000 324 -0.3952 1.00000 325 -0.3771 1.00000 326 -0.3723 1.00000 327 -0.3684 1.00000 328 -0.3611 1.00001 329 -0.3543 1.00001 330 -0.3286 1.00024 331 -0.3226 1.00044 332 -0.3120 1.00119 333 -0.3089 1.00156 334 -0.2990 1.00347 335 -0.2894 1.00692 336 -0.2445 1.03439 337 -0.2047 0.77694 338 -0.1839 0.44332 339 -0.1764 0.32109 340 -0.1620 0.12714 341 -0.1244 -0.03531 342 -0.1188 -0.03286 343 -0.1118 -0.02729 344 -0.1080 -0.02378 345 -0.1042 -0.02026 346 -0.0971 -0.01431 347 -0.0791 -0.00457 348 -0.0760 -0.00363 349 0.0462 -0.00000 350 0.0779 -0.00000 351 0.0849 -0.00000 352 0.1138 -0.00000 353 0.1236 -0.00000 354 0.1421 -0.00000 355 0.1528 -0.00000 356 0.1584 -0.00000 357 0.3716 -0.00000 358 0.4630 -0.00000 359 0.4815 -0.00000 360 0.4836 -0.00000 361 0.5860 -0.00000 362 0.6321 -0.00000 363 0.6594 -0.00000 364 0.6668 -0.00000 365 0.7624 -0.00000 366 1.3031 0.00000 367 1.4132 0.00000 368 1.4199 0.00000 369 1.5126 0.00000 370 1.5919 0.00000 371 1.6913 0.00000 372 1.7308 0.00000 373 1.7881 0.00000 374 1.7899 0.00000 375 1.8936 0.00000 376 1.9998 0.00000 377 2.1119 0.00000 378 2.1247 0.00000 379 2.2890 0.00000 380 2.3038 0.00000 381 2.7253 0.00000 382 2.7824 0.00000 383 2.7992 0.00000 384 2.8442 0.00000 385 2.9938 0.00000 386 3.0741 0.00000 387 3.3168 0.00000 388 3.3339 0.00000 389 3.3449 0.00000 390 3.3916 0.00000 391 3.5501 0.00000 392 3.8037 0.00000 393 3.8578 0.00000 394 3.9907 0.00000 395 4.0250 0.00000 396 4.0936 0.00000 397 4.1153 0.00000 398 4.1562 0.00000 399 4.2586 0.00000 400 4.2799 0.00000 401 4.7367 0.00000 402 5.0067 0.00000 403 5.0632 0.00000 404 5.0729 0.00000 405 5.2159 0.00000 406 5.2651 0.00000 407 5.3577 0.00000 408 5.4224 0.00000 409 5.4455 0.00000 410 5.4828 0.00000 411 5.5272 0.00000 412 5.5773 0.00000 413 5.7333 0.00000 414 5.7795 0.00000 415 5.7886 0.00000 416 5.8662 0.00000 417 5.8948 0.00000 418 5.9440 0.00000 419 5.9807 0.00000 420 5.9897 0.00000 421 5.9985 0.00000 422 6.0119 0.00000 423 6.0234 0.00000 424 6.0625 0.00000 425 6.0912 0.00000 426 6.1270 0.00000 427 6.1873 0.00000 428 6.3402 0.00000 429 6.4068 0.00000 430 6.4708 0.00000 431 6.4812 0.00000 432 6.5589 0.00000 433 6.6744 0.00000 434 6.7350 0.00000 435 6.7421 0.00000 436 6.7789 0.00000 437 6.8193 0.00000 438 6.8339 0.00000 439 6.8603 0.00000 440 6.8829 0.00000 441 6.9518 0.00000 442 6.9887 0.00000 443 7.0148 0.00000 444 7.0388 0.00000 445 7.1071 0.00000 446 7.1591 0.00000 447 7.2311 0.00000 448 7.3012 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.8984 1.00000 2 -21.3792 1.00000 3 -20.9501 1.00000 4 -20.8277 1.00000 5 -12.5811 1.00000 6 -9.5745 1.00000 7 -9.5320 1.00000 8 -9.2455 1.00000 9 -8.8813 1.00000 10 -8.2742 1.00000 11 -8.2698 1.00000 12 -8.2076 1.00000 13 -7.6737 1.00000 14 -7.5419 1.00000 15 -7.3844 1.00000 16 -7.3799 1.00000 17 -7.2657 1.00000 18 -7.2468 1.00000 19 -7.0741 1.00000 20 -7.0510 1.00000 21 -7.0475 1.00000 22 -7.0358 1.00000 23 -7.0235 1.00000 24 -6.8666 1.00000 25 -6.8617 1.00000 26 -6.8081 1.00000 27 -6.7083 1.00000 28 -6.7039 1.00000 29 -6.6727 1.00000 30 -6.6435 1.00000 31 -6.6395 1.00000 32 -6.5844 1.00000 33 -6.5322 1.00000 34 -6.5105 1.00000 35 -6.4608 1.00000 36 -6.4232 1.00000 37 -6.4202 1.00000 38 -6.3754 1.00000 39 -6.3161 1.00000 40 -6.3033 1.00000 41 -6.2967 1.00000 42 -6.2772 1.00000 43 -6.2718 1.00000 44 -6.1679 1.00000 45 -6.1640 1.00000 46 -6.1486 1.00000 47 -6.1101 1.00000 48 -6.0617 1.00000 49 -6.0562 1.00000 50 -5.9971 1.00000 51 -5.9940 1.00000 52 -5.9692 1.00000 53 -5.9636 1.00000 54 -5.9443 1.00000 55 -5.9337 1.00000 56 -5.9215 1.00000 57 -5.9118 1.00000 58 -5.9069 1.00000 59 -5.8982 1.00000 60 -5.8957 1.00000 61 -5.8891 1.00000 62 -5.8871 1.00000 63 -5.8845 1.00000 64 -5.8087 1.00000 65 -5.8011 1.00000 66 -5.7493 1.00000 67 -5.7304 1.00000 68 -5.6996 1.00000 69 -5.6621 1.00000 70 -5.6342 1.00000 71 -5.5934 1.00000 72 -5.5536 1.00000 73 -5.5495 1.00000 74 -5.5418 1.00000 75 -5.5129 1.00000 76 -5.4747 1.00000 77 -5.4731 1.00000 78 -5.3520 1.00000 79 -5.3490 1.00000 80 -5.2359 1.00000 81 -5.2335 1.00000 82 -5.1819 1.00000 83 -5.1763 1.00000 84 -5.1456 1.00000 85 -5.1328 1.00000 86 -5.1113 1.00000 87 -5.0672 1.00000 88 -5.0299 1.00000 89 -5.0180 1.00000 90 -4.9986 1.00000 91 -4.9882 1.00000 92 -4.9638 1.00000 93 -4.9514 1.00000 94 -4.9356 1.00000 95 -4.9241 1.00000 96 -4.8953 1.00000 97 -4.8377 1.00000 98 -4.8281 1.00000 99 -4.7872 1.00000 100 -4.7668 1.00000 101 -4.7418 1.00000 102 -4.7272 1.00000 103 -4.7154 1.00000 104 -4.6936 1.00000 105 -4.6857 1.00000 106 -4.6634 1.00000 107 -4.6473 1.00000 108 -4.5920 1.00000 109 -4.5684 1.00000 110 -4.5519 1.00000 111 -4.5392 1.00000 112 -4.5195 1.00000 113 -4.5018 1.00000 114 -4.4916 1.00000 115 -4.4503 1.00000 116 -4.4302 1.00000 117 -4.3918 1.00000 118 -4.3222 1.00000 119 -4.3086 1.00000 120 -4.3027 1.00000 121 -4.2732 1.00000 122 -4.2593 1.00000 123 -4.1967 1.00000 124 -4.1868 1.00000 125 -4.1615 1.00000 126 -4.1110 1.00000 127 -4.1059 1.00000 128 -4.1015 1.00000 129 -4.0932 1.00000 130 -4.0673 1.00000 131 -4.0511 1.00000 132 -4.0113 1.00000 133 -4.0000 1.00000 134 -3.9986 1.00000 135 -3.9911 1.00000 136 -3.9788 1.00000 137 -3.9470 1.00000 138 -3.9346 1.00000 139 -3.9234 1.00000 140 -3.9018 1.00000 141 -3.8952 1.00000 142 -3.8744 1.00000 143 -3.8698 1.00000 144 -3.8381 1.00000 145 -3.8109 1.00000 146 -3.8053 1.00000 147 -3.7188 1.00000 148 -3.7097 1.00000 149 -3.7022 1.00000 150 -3.6956 1.00000 151 -3.6837 1.00000 152 -3.6816 1.00000 153 -3.6651 1.00000 154 -3.6553 1.00000 155 -3.6182 1.00000 156 -3.6125 1.00000 157 -3.5905 1.00000 158 -3.5674 1.00000 159 -3.5615 1.00000 160 -3.5444 1.00000 161 -3.5354 1.00000 162 -3.5011 1.00000 163 -3.4930 1.00000 164 -3.4901 1.00000 165 -3.4817 1.00000 166 -3.4744 1.00000 167 -3.4674 1.00000 168 -3.4394 1.00000 169 -3.4301 1.00000 170 -3.4249 1.00000 171 -3.3772 1.00000 172 -3.3742 1.00000 173 -3.3558 1.00000 174 -3.3444 1.00000 175 -3.3386 1.00000 176 -3.3302 1.00000 177 -3.3109 1.00000 178 -3.3061 1.00000 179 -3.2962 1.00000 180 -3.2865 1.00000 181 -3.2838 1.00000 182 -3.2348 1.00000 183 -3.2195 1.00000 184 -3.2007 1.00000 185 -3.1851 1.00000 186 -3.1797 1.00000 187 -3.1698 1.00000 188 -3.1594 1.00000 189 -3.1506 1.00000 190 -3.1407 1.00000 191 -3.1353 1.00000 192 -3.1308 1.00000 193 -3.1279 1.00000 194 -3.1120 1.00000 195 -3.1055 1.00000 196 -3.0906 1.00000 197 -3.0816 1.00000 198 -3.0502 1.00000 199 -3.0275 1.00000 200 -2.9525 1.00000 201 -2.9247 1.00000 202 -2.9143 1.00000 203 -2.8679 1.00000 204 -2.8407 1.00000 205 -2.8377 1.00000 206 -2.8196 1.00000 207 -2.8167 1.00000 208 -2.8015 1.00000 209 -2.7409 1.00000 210 -2.7192 1.00000 211 -2.7090 1.00000 212 -2.7015 1.00000 213 -2.6869 1.00000 214 -2.6495 1.00000 215 -2.5946 1.00000 216 -2.5506 1.00000 217 -2.5410 1.00000 218 -2.5385 1.00000 219 -2.5335 1.00000 220 -2.5086 1.00000 221 -2.4878 1.00000 222 -2.3767 1.00000 223 -2.3749 1.00000 224 -2.3665 1.00000 225 -2.3621 1.00000 226 -2.3590 1.00000 227 -2.3536 1.00000 228 -2.3456 1.00000 229 -2.3396 1.00000 230 -2.3370 1.00000 231 -2.3320 1.00000 232 -2.3200 1.00000 233 -2.2955 1.00000 234 -2.2695 1.00000 235 -2.2667 1.00000 236 -2.2538 1.00000 237 -2.2430 1.00000 238 -2.1637 1.00000 239 -2.1611 1.00000 240 -2.1538 1.00000 241 -2.1489 1.00000 242 -2.1100 1.00000 243 -2.0899 1.00000 244 -2.0775 1.00000 245 -2.0037 1.00000 246 -1.9817 1.00000 247 -1.9563 1.00000 248 -1.9493 1.00000 249 -1.9230 1.00000 250 -1.9086 1.00000 251 -1.8877 1.00000 252 -1.8838 1.00000 253 -1.7999 1.00000 254 -1.7960 1.00000 255 -1.7741 1.00000 256 -1.7678 1.00000 257 -1.7037 1.00000 258 -1.6997 1.00000 259 -1.6132 1.00000 260 -1.5931 1.00000 261 -1.5851 1.00000 262 -1.5699 1.00000 263 -1.5683 1.00000 264 -1.5537 1.00000 265 -1.5517 1.00000 266 -1.5056 1.00000 267 -1.4951 1.00000 268 -1.4154 1.00000 269 -1.4126 1.00000 270 -1.3905 1.00000 271 -1.3872 1.00000 272 -1.3794 1.00000 273 -1.3616 1.00000 274 -1.3352 1.00000 275 -1.3312 1.00000 276 -1.3037 1.00000 277 -1.3003 1.00000 278 -1.2939 1.00000 279 -1.2894 1.00000 280 -1.2830 1.00000 281 -1.2598 1.00000 282 -1.2533 1.00000 283 -1.2415 1.00000 284 -1.2187 1.00000 285 -1.1945 1.00000 286 -1.1850 1.00000 287 -1.1735 1.00000 288 -1.1448 1.00000 289 -1.1303 1.00000 290 -1.0940 1.00000 291 -1.0916 1.00000 292 -1.0487 1.00000 293 -1.0373 1.00000 294 -1.0296 1.00000 295 -1.0234 1.00000 296 -1.0143 1.00000 297 -0.9755 1.00000 298 -0.8704 1.00000 299 -0.8618 1.00000 300 -0.8355 1.00000 301 -0.8224 1.00000 302 -0.8100 1.00000 303 -0.8021 1.00000 304 -0.7652 1.00000 305 -0.7599 1.00000 306 -0.7451 1.00000 307 -0.7049 1.00000 308 -0.6920 1.00000 309 -0.6761 1.00000 310 -0.6365 1.00000 311 -0.6262 1.00000 312 -0.6220 1.00000 313 -0.5999 1.00000 314 -0.5724 1.00000 315 -0.5585 1.00000 316 -0.5548 1.00000 317 -0.5197 1.00000 318 -0.4998 1.00000 319 -0.4977 1.00000 320 -0.4828 1.00000 321 -0.4441 1.00000 322 -0.4318 1.00000 323 -0.4096 1.00000 324 -0.3929 1.00000 325 -0.3772 1.00000 326 -0.3749 1.00000 327 -0.3675 1.00000 328 -0.3618 1.00000 329 -0.3514 1.00002 330 -0.3299 1.00021 331 -0.3222 1.00045 332 -0.3122 1.00116 333 -0.3106 1.00134 334 -0.3026 1.00262 335 -0.2925 1.00559 336 -0.2504 1.03525 337 -0.2086 0.82699 338 -0.1871 0.49712 339 -0.1780 0.34594 340 -0.1630 0.13807 341 -0.1233 -0.03504 342 -0.1181 -0.03236 343 -0.1141 -0.02928 344 -0.1098 -0.02543 345 -0.1051 -0.02109 346 -0.0997 -0.01638 347 -0.0782 -0.00427 348 -0.0767 -0.00381 349 0.0484 -0.00000 350 0.0786 -0.00000 351 0.0871 -0.00000 352 0.1148 -0.00000 353 0.1296 -0.00000 354 0.1436 -0.00000 355 0.1533 -0.00000 356 0.1611 -0.00000 357 0.3671 -0.00000 358 0.4670 -0.00000 359 0.4821 -0.00000 360 0.4838 -0.00000 361 0.5840 -0.00000 362 0.6285 -0.00000 363 0.6584 -0.00000 364 0.6705 -0.00000 365 0.7670 -0.00000 366 1.3069 0.00000 367 1.4127 0.00000 368 1.4211 0.00000 369 1.5112 0.00000 370 1.5958 0.00000 371 1.6886 0.00000 372 1.7449 0.00000 373 1.7885 0.00000 374 1.7891 0.00000 375 1.8948 0.00000 376 1.9889 0.00000 377 2.1111 0.00000 378 2.1206 0.00000 379 2.2881 0.00000 380 2.3013 0.00000 381 2.7276 0.00000 382 2.7847 0.00000 383 2.8022 0.00000 384 2.8225 0.00000 385 3.0067 0.00000 386 3.1127 0.00000 387 3.2821 0.00000 388 3.3354 0.00000 389 3.3373 0.00000 390 3.3928 0.00000 391 3.5551 0.00000 392 3.7805 0.00000 393 3.8864 0.00000 394 3.9973 0.00000 395 4.0188 0.00000 396 4.0847 0.00000 397 4.1132 0.00000 398 4.1463 0.00000 399 4.2521 0.00000 400 4.2896 0.00000 401 4.7792 0.00000 402 4.9558 0.00000 403 5.0622 0.00000 404 5.0699 0.00000 405 5.2052 0.00000 406 5.2986 0.00000 407 5.3791 0.00000 408 5.4068 0.00000 409 5.4468 0.00000 410 5.4881 0.00000 411 5.5139 0.00000 412 5.6043 0.00000 413 5.7013 0.00000 414 5.7532 0.00000 415 5.7825 0.00000 416 5.8858 0.00000 417 5.9078 0.00000 418 5.9430 0.00000 419 5.9709 0.00000 420 5.9824 0.00000 421 6.0014 0.00000 422 6.0068 0.00000 423 6.0156 0.00000 424 6.0316 0.00000 425 6.1054 0.00000 426 6.1278 0.00000 427 6.2299 0.00000 428 6.3714 0.00000 429 6.4139 0.00000 430 6.4614 0.00000 431 6.4924 0.00000 432 6.5796 0.00000 433 6.6348 0.00000 434 6.7037 0.00000 435 6.7522 0.00000 436 6.7828 0.00000 437 6.8092 0.00000 438 6.8365 0.00000 439 6.8816 0.00000 440 6.9297 0.00000 441 6.9520 0.00000 442 6.9674 0.00000 443 6.9948 0.00000 444 7.0236 0.00000 445 7.0613 0.00000 446 7.1746 0.00000 447 7.2333 0.00000 448 7.2942 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.8985 1.00000 2 -21.3790 1.00000 3 -20.9502 1.00000 4 -20.8277 1.00000 5 -12.5812 1.00000 6 -9.5764 1.00000 7 -9.5305 1.00000 8 -9.2449 1.00000 9 -8.8819 1.00000 10 -8.2721 1.00000 11 -8.2703 1.00000 12 -8.2083 1.00000 13 -7.6819 1.00000 14 -7.5295 1.00000 15 -7.3826 1.00000 16 -7.3784 1.00000 17 -7.2677 1.00000 18 -7.2487 1.00000 19 -7.0725 1.00000 20 -7.0524 1.00000 21 -7.0482 1.00000 22 -7.0418 1.00000 23 -7.0278 1.00000 24 -6.8684 1.00000 25 -6.8604 1.00000 26 -6.8059 1.00000 27 -6.7102 1.00000 28 -6.7058 1.00000 29 -6.6697 1.00000 30 -6.6430 1.00000 31 -6.6388 1.00000 32 -6.5742 1.00000 33 -6.5359 1.00000 34 -6.5063 1.00000 35 -6.4680 1.00000 36 -6.4230 1.00000 37 -6.4155 1.00000 38 -6.3876 1.00000 39 -6.3145 1.00000 40 -6.3044 1.00000 41 -6.2991 1.00000 42 -6.2810 1.00000 43 -6.2691 1.00000 44 -6.1703 1.00000 45 -6.1666 1.00000 46 -6.1511 1.00000 47 -6.1102 1.00000 48 -6.0567 1.00000 49 -6.0512 1.00000 50 -5.9940 1.00000 51 -5.9886 1.00000 52 -5.9672 1.00000 53 -5.9604 1.00000 54 -5.9407 1.00000 55 -5.9344 1.00000 56 -5.9281 1.00000 57 -5.9149 1.00000 58 -5.9022 1.00000 59 -5.8981 1.00000 60 -5.8909 1.00000 61 -5.8879 1.00000 62 -5.8859 1.00000 63 -5.8832 1.00000 64 -5.8073 1.00000 65 -5.8015 1.00000 66 -5.7438 1.00000 67 -5.7310 1.00000 68 -5.6949 1.00000 69 -5.6654 1.00000 70 -5.6330 1.00000 71 -5.5965 1.00000 72 -5.5523 1.00000 73 -5.5479 1.00000 74 -5.5413 1.00000 75 -5.5173 1.00000 76 -5.4795 1.00000 77 -5.4745 1.00000 78 -5.3489 1.00000 79 -5.3461 1.00000 80 -5.2458 1.00000 81 -5.2347 1.00000 82 -5.1858 1.00000 83 -5.1732 1.00000 84 -5.1445 1.00000 85 -5.1303 1.00000 86 -5.1135 1.00000 87 -5.0579 1.00000 88 -5.0261 1.00000 89 -5.0162 1.00000 90 -5.0033 1.00000 91 -4.9964 1.00000 92 -4.9683 1.00000 93 -4.9527 1.00000 94 -4.9279 1.00000 95 -4.9205 1.00000 96 -4.9001 1.00000 97 -4.8357 1.00000 98 -4.8324 1.00000 99 -4.7865 1.00000 100 -4.7708 1.00000 101 -4.7531 1.00000 102 -4.7258 1.00000 103 -4.7109 1.00000 104 -4.6893 1.00000 105 -4.6870 1.00000 106 -4.6710 1.00000 107 -4.6512 1.00000 108 -4.5827 1.00000 109 -4.5665 1.00000 110 -4.5525 1.00000 111 -4.5376 1.00000 112 -4.5109 1.00000 113 -4.5047 1.00000 114 -4.4878 1.00000 115 -4.4518 1.00000 116 -4.4319 1.00000 117 -4.3974 1.00000 118 -4.3288 1.00000 119 -4.3121 1.00000 120 -4.3046 1.00000 121 -4.2686 1.00000 122 -4.2520 1.00000 123 -4.1919 1.00000 124 -4.1806 1.00000 125 -4.1654 1.00000 126 -4.1172 1.00000 127 -4.1008 1.00000 128 -4.0961 1.00000 129 -4.0895 1.00000 130 -4.0709 1.00000 131 -4.0583 1.00000 132 -3.9995 1.00000 133 -3.9966 1.00000 134 -3.9931 1.00000 135 -3.9852 1.00000 136 -3.9724 1.00000 137 -3.9386 1.00000 138 -3.9371 1.00000 139 -3.9232 1.00000 140 -3.9116 1.00000 141 -3.9015 1.00000 142 -3.8831 1.00000 143 -3.8717 1.00000 144 -3.8275 1.00000 145 -3.8162 1.00000 146 -3.8094 1.00000 147 -3.7153 1.00000 148 -3.7094 1.00000 149 -3.6975 1.00000 150 -3.6930 1.00000 151 -3.6859 1.00000 152 -3.6838 1.00000 153 -3.6658 1.00000 154 -3.6541 1.00000 155 -3.6127 1.00000 156 -3.6113 1.00000 157 -3.5910 1.00000 158 -3.5738 1.00000 159 -3.5679 1.00000 160 -3.5426 1.00000 161 -3.5366 1.00000 162 -3.5084 1.00000 163 -3.4979 1.00000 164 -3.4932 1.00000 165 -3.4869 1.00000 166 -3.4853 1.00000 167 -3.4714 1.00000 168 -3.4514 1.00000 169 -3.4455 1.00000 170 -3.4303 1.00000 171 -3.3819 1.00000 172 -3.3763 1.00000 173 -3.3580 1.00000 174 -3.3534 1.00000 175 -3.3414 1.00000 176 -3.3348 1.00000 177 -3.3208 1.00000 178 -3.3155 1.00000 179 -3.3011 1.00000 180 -3.2894 1.00000 181 -3.2857 1.00000 182 -3.2301 1.00000 183 -3.2200 1.00000 184 -3.2054 1.00000 185 -3.1823 1.00000 186 -3.1749 1.00000 187 -3.1691 1.00000 188 -3.1592 1.00000 189 -3.1409 1.00000 190 -3.1361 1.00000 191 -3.1329 1.00000 192 -3.1163 1.00000 193 -3.1086 1.00000 194 -3.1046 1.00000 195 -3.1004 1.00000 196 -3.0907 1.00000 197 -3.0728 1.00000 198 -3.0373 1.00000 199 -3.0255 1.00000 200 -2.9454 1.00000 201 -2.9253 1.00000 202 -2.9195 1.00000 203 -2.8565 1.00000 204 -2.8482 1.00000 205 -2.8355 1.00000 206 -2.8208 1.00000 207 -2.8154 1.00000 208 -2.7983 1.00000 209 -2.7309 1.00000 210 -2.7217 1.00000 211 -2.7093 1.00000 212 -2.7027 1.00000 213 -2.6934 1.00000 214 -2.6505 1.00000 215 -2.6161 1.00000 216 -2.5486 1.00000 217 -2.5451 1.00000 218 -2.5377 1.00000 219 -2.5254 1.00000 220 -2.5004 1.00000 221 -2.4921 1.00000 222 -2.3773 1.00000 223 -2.3743 1.00000 224 -2.3642 1.00000 225 -2.3600 1.00000 226 -2.3578 1.00000 227 -2.3540 1.00000 228 -2.3469 1.00000 229 -2.3439 1.00000 230 -2.3408 1.00000 231 -2.3329 1.00000 232 -2.3242 1.00000 233 -2.2973 1.00000 234 -2.2598 1.00000 235 -2.2597 1.00000 236 -2.2508 1.00000 237 -2.2395 1.00000 238 -2.1705 1.00000 239 -2.1618 1.00000 240 -2.1573 1.00000 241 -2.1463 1.00000 242 -2.1108 1.00000 243 -2.0867 1.00000 244 -2.0674 1.00000 245 -2.0144 1.00000 246 -1.9862 1.00000 247 -1.9552 1.00000 248 -1.9509 1.00000 249 -1.9072 1.00000 250 -1.9036 1.00000 251 -1.8978 1.00000 252 -1.8770 1.00000 253 -1.7991 1.00000 254 -1.7946 1.00000 255 -1.7760 1.00000 256 -1.7619 1.00000 257 -1.7019 1.00000 258 -1.6985 1.00000 259 -1.6088 1.00000 260 -1.6008 1.00000 261 -1.5932 1.00000 262 -1.5754 1.00000 263 -1.5686 1.00000 264 -1.5537 1.00000 265 -1.5481 1.00000 266 -1.5070 1.00000 267 -1.4939 1.00000 268 -1.4166 1.00000 269 -1.4068 1.00000 270 -1.3933 1.00000 271 -1.3846 1.00000 272 -1.3807 1.00000 273 -1.3729 1.00000 274 -1.3319 1.00000 275 -1.3273 1.00000 276 -1.3113 1.00000 277 -1.3014 1.00000 278 -1.2956 1.00000 279 -1.2880 1.00000 280 -1.2838 1.00000 281 -1.2663 1.00000 282 -1.2486 1.00000 283 -1.2428 1.00000 284 -1.2180 1.00000 285 -1.1958 1.00000 286 -1.1833 1.00000 287 -1.1731 1.00000 288 -1.1433 1.00000 289 -1.1187 1.00000 290 -1.0946 1.00000 291 -1.0900 1.00000 292 -1.0461 1.00000 293 -1.0372 1.00000 294 -1.0292 1.00000 295 -1.0251 1.00000 296 -1.0139 1.00000 297 -0.9774 1.00000 298 -0.8715 1.00000 299 -0.8612 1.00000 300 -0.8317 1.00000 301 -0.8254 1.00000 302 -0.8124 1.00000 303 -0.8080 1.00000 304 -0.7809 1.00000 305 -0.7637 1.00000 306 -0.7391 1.00000 307 -0.7049 1.00000 308 -0.6919 1.00000 309 -0.6748 1.00000 310 -0.6451 1.00000 311 -0.6247 1.00000 312 -0.6222 1.00000 313 -0.5984 1.00000 314 -0.5731 1.00000 315 -0.5581 1.00000 316 -0.5525 1.00000 317 -0.5153 1.00000 318 -0.5035 1.00000 319 -0.4971 1.00000 320 -0.4857 1.00000 321 -0.4453 1.00000 322 -0.4331 1.00000 323 -0.4049 1.00000 324 -0.3992 1.00000 325 -0.3813 1.00000 326 -0.3775 1.00000 327 -0.3725 1.00000 328 -0.3588 1.00001 329 -0.3541 1.00001 330 -0.3286 1.00024 331 -0.3207 1.00052 332 -0.3120 1.00119 333 -0.3099 1.00142 334 -0.2915 1.00599 335 -0.2897 1.00679 336 -0.2370 1.02464 337 -0.1964 0.65187 338 -0.1798 0.37505 339 -0.1681 0.20153 340 -0.1584 0.09060 341 -0.1204 -0.03380 342 -0.1132 -0.02853 343 -0.1090 -0.02468 344 -0.1077 -0.02348 345 -0.1023 -0.01861 346 -0.0952 -0.01291 347 -0.0780 -0.00422 348 -0.0759 -0.00360 349 0.0522 -0.00000 350 0.0772 -0.00000 351 0.0812 -0.00000 352 0.1070 -0.00000 353 0.1232 -0.00000 354 0.1369 -0.00000 355 0.1516 -0.00000 356 0.1536 -0.00000 357 0.3726 -0.00000 358 0.4677 -0.00000 359 0.4804 -0.00000 360 0.4836 -0.00000 361 0.5688 -0.00000 362 0.6333 -0.00000 363 0.6554 -0.00000 364 0.6688 -0.00000 365 0.7723 -0.00000 366 1.3031 0.00000 367 1.4168 0.00000 368 1.4255 0.00000 369 1.5141 0.00000 370 1.5697 0.00000 371 1.6841 0.00000 372 1.7485 0.00000 373 1.7874 0.00000 374 1.7912 0.00000 375 1.8857 0.00000 376 2.0094 0.00000 377 2.1101 0.00000 378 2.1207 0.00000 379 2.2887 0.00000 380 2.3038 0.00000 381 2.7153 0.00000 382 2.7818 0.00000 383 2.8001 0.00000 384 2.8452 0.00000 385 3.0039 0.00000 386 3.0747 0.00000 387 3.3302 0.00000 388 3.3352 0.00000 389 3.3489 0.00000 390 3.3808 0.00000 391 3.5143 0.00000 392 3.8215 0.00000 393 3.8737 0.00000 394 3.9784 0.00000 395 4.0146 0.00000 396 4.0642 0.00000 397 4.1161 0.00000 398 4.1306 0.00000 399 4.2495 0.00000 400 4.2945 0.00000 401 4.8150 0.00000 402 4.9650 0.00000 403 5.0609 0.00000 404 5.0713 0.00000 405 5.2427 0.00000 406 5.2751 0.00000 407 5.3594 0.00000 408 5.3978 0.00000 409 5.4458 0.00000 410 5.4713 0.00000 411 5.5177 0.00000 412 5.6089 0.00000 413 5.7413 0.00000 414 5.7634 0.00000 415 5.7852 0.00000 416 5.8622 0.00000 417 5.8871 0.00000 418 5.9331 0.00000 419 5.9707 0.00000 420 5.9835 0.00000 421 6.0068 0.00000 422 6.0140 0.00000 423 6.0258 0.00000 424 6.0416 0.00000 425 6.1040 0.00000 426 6.1336 0.00000 427 6.1879 0.00000 428 6.3576 0.00000 429 6.4384 0.00000 430 6.4830 0.00000 431 6.4893 0.00000 432 6.5675 0.00000 433 6.6663 0.00000 434 6.7336 0.00000 435 6.7402 0.00000 436 6.7894 0.00000 437 6.8005 0.00000 438 6.8331 0.00000 439 6.8619 0.00000 440 6.9192 0.00000 441 6.9406 0.00000 442 6.9731 0.00000 443 6.9835 0.00000 444 7.0396 0.00000 445 7.1025 0.00000 446 7.1331 0.00000 447 7.2367 0.00000 448 7.2885 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.8985 1.00000 2 -21.3791 1.00000 3 -20.9502 1.00000 4 -20.8277 1.00000 5 -12.5812 1.00000 6 -9.5466 1.00000 7 -9.2457 1.00000 8 -9.0997 1.00000 9 -9.0965 1.00000 10 -9.0917 1.00000 11 -7.8225 1.00000 12 -7.7589 1.00000 13 -7.7505 1.00000 14 -7.5876 1.00000 15 -7.4040 1.00000 16 -7.3967 1.00000 17 -7.3946 1.00000 18 -7.2531 1.00000 19 -6.9365 1.00000 20 -6.9272 1.00000 21 -6.9258 1.00000 22 -6.9234 1.00000 23 -6.9173 1.00000 24 -6.9128 1.00000 25 -6.6823 1.00000 26 -6.6350 1.00000 27 -6.6317 1.00000 28 -6.6275 1.00000 29 -6.6241 1.00000 30 -6.6226 1.00000 31 -6.5754 1.00000 32 -6.5616 1.00000 33 -6.5603 1.00000 34 -6.5580 1.00000 35 -6.5544 1.00000 36 -6.5491 1.00000 37 -6.4996 1.00000 38 -6.4176 1.00000 39 -6.4155 1.00000 40 -6.4122 1.00000 41 -6.4074 1.00000 42 -6.4054 1.00000 43 -6.3734 1.00000 44 -6.3590 1.00000 45 -6.3551 1.00000 46 -6.3115 1.00000 47 -6.1221 1.00000 48 -6.1153 1.00000 49 -6.1131 1.00000 50 -6.1111 1.00000 51 -6.1063 1.00000 52 -6.1024 1.00000 53 -5.9935 1.00000 54 -5.9879 1.00000 55 -5.9811 1.00000 56 -5.9358 1.00000 57 -5.9197 1.00000 58 -5.9148 1.00000 59 -5.9131 1.00000 60 -5.9104 1.00000 61 -5.9018 1.00000 62 -5.7162 1.00000 63 -5.6395 1.00000 64 -5.6318 1.00000 65 -5.6164 1.00000 66 -5.6103 1.00000 67 -5.6099 1.00000 68 -5.6073 1.00000 69 -5.6036 1.00000 70 -5.6008 1.00000 71 -5.5945 1.00000 72 -5.5692 1.00000 73 -5.5664 1.00000 74 -5.5341 1.00000 75 -5.4763 1.00000 76 -5.4717 1.00000 77 -5.4665 1.00000 78 -5.4638 1.00000 79 -5.4629 1.00000 80 -5.4574 1.00000 81 -5.3538 1.00000 82 -5.3444 1.00000 83 -5.3368 1.00000 84 -5.1460 1.00000 85 -5.1391 1.00000 86 -5.1202 1.00000 87 -5.0872 1.00000 88 -5.0290 1.00000 89 -4.9945 1.00000 90 -4.9938 1.00000 91 -4.9916 1.00000 92 -4.9881 1.00000 93 -4.9809 1.00000 94 -4.9767 1.00000 95 -4.9737 1.00000 96 -4.9637 1.00000 97 -4.9497 1.00000 98 -4.9316 1.00000 99 -4.8585 1.00000 100 -4.8432 1.00000 101 -4.8423 1.00000 102 -4.7536 1.00000 103 -4.6976 1.00000 104 -4.6575 1.00000 105 -4.6525 1.00000 106 -4.6491 1.00000 107 -4.6434 1.00000 108 -4.6318 1.00000 109 -4.6269 1.00000 110 -4.5582 1.00000 111 -4.4978 1.00000 112 -4.4943 1.00000 113 -4.4475 1.00000 114 -4.3688 1.00000 115 -4.3655 1.00000 116 -4.3355 1.00000 117 -4.2830 1.00000 118 -4.2723 1.00000 119 -4.2680 1.00000 120 -4.2635 1.00000 121 -4.2631 1.00000 122 -4.2600 1.00000 123 -4.2577 1.00000 124 -4.2525 1.00000 125 -4.2487 1.00000 126 -4.2448 1.00000 127 -4.2410 1.00000 128 -4.2285 1.00000 129 -4.1312 1.00000 130 -3.9833 1.00000 131 -3.9706 1.00000 132 -3.9687 1.00000 133 -3.9426 1.00000 134 -3.9368 1.00000 135 -3.9343 1.00000 136 -3.9292 1.00000 137 -3.9179 1.00000 138 -3.9097 1.00000 139 -3.8822 1.00000 140 -3.8741 1.00000 141 -3.8032 1.00000 142 -3.7984 1.00000 143 -3.7856 1.00000 144 -3.7831 1.00000 145 -3.7787 1.00000 146 -3.7702 1.00000 147 -3.7198 1.00000 148 -3.6989 1.00000 149 -3.6967 1.00000 150 -3.6920 1.00000 151 -3.6888 1.00000 152 -3.6866 1.00000 153 -3.6845 1.00000 154 -3.6687 1.00000 155 -3.6559 1.00000 156 -3.6525 1.00000 157 -3.6180 1.00000 158 -3.6153 1.00000 159 -3.6113 1.00000 160 -3.6043 1.00000 161 -3.5976 1.00000 162 -3.5869 1.00000 163 -3.5499 1.00000 164 -3.5434 1.00000 165 -3.5240 1.00000 166 -3.4794 1.00000 167 -3.4722 1.00000 168 -3.4382 1.00000 169 -3.4084 1.00000 170 -3.4059 1.00000 171 -3.4009 1.00000 172 -3.3966 1.00000 173 -3.3942 1.00000 174 -3.3912 1.00000 175 -3.3870 1.00000 176 -3.3859 1.00000 177 -3.3725 1.00000 178 -3.3574 1.00000 179 -3.3498 1.00000 180 -3.3447 1.00000 181 -3.3107 1.00000 182 -3.3096 1.00000 183 -3.3031 1.00000 184 -3.2594 1.00000 185 -3.2531 1.00000 186 -3.2407 1.00000 187 -3.2242 1.00000 188 -3.2199 1.00000 189 -3.2052 1.00000 190 -3.1685 1.00000 191 -3.1571 1.00000 192 -3.0977 1.00000 193 -3.0846 1.00000 194 -3.0726 1.00000 195 -3.0683 1.00000 196 -3.0561 1.00000 197 -2.9898 1.00000 198 -2.9689 1.00000 199 -2.9584 1.00000 200 -2.9565 1.00000 201 -2.9491 1.00000 202 -2.9355 1.00000 203 -2.8919 1.00000 204 -2.8832 1.00000 205 -2.8577 1.00000 206 -2.8056 1.00000 207 -2.7813 1.00000 208 -2.7762 1.00000 209 -2.6931 1.00000 210 -2.6840 1.00000 211 -2.6602 1.00000 212 -2.6501 1.00000 213 -2.6070 1.00000 214 -2.4138 1.00000 215 -2.4021 1.00000 216 -2.3781 1.00000 217 -2.3309 1.00000 218 -2.3266 1.00000 219 -2.3207 1.00000 220 -2.3186 1.00000 221 -2.3152 1.00000 222 -2.3088 1.00000 223 -2.2869 1.00000 224 -2.2805 1.00000 225 -2.2750 1.00000 226 -2.2281 1.00000 227 -2.2204 1.00000 228 -2.2150 1.00000 229 -2.2051 1.00000 230 -2.1797 1.00000 231 -2.1783 1.00000 232 -2.1682 1.00000 233 -2.1637 1.00000 234 -2.1584 1.00000 235 -2.1484 1.00000 236 -2.1425 1.00000 237 -2.1337 1.00000 238 -2.1274 1.00000 239 -2.0540 1.00000 240 -2.0459 1.00000 241 -2.0404 1.00000 242 -2.0327 1.00000 243 -2.0287 1.00000 244 -2.0264 1.00000 245 -2.0111 1.00000 246 -1.9845 1.00000 247 -1.9238 1.00000 248 -1.9059 1.00000 249 -1.9047 1.00000 250 -1.8973 1.00000 251 -1.8926 1.00000 252 -1.8870 1.00000 253 -1.8770 1.00000 254 -1.8676 1.00000 255 -1.8470 1.00000 256 -1.8447 1.00000 257 -1.8283 1.00000 258 -1.8129 1.00000 259 -1.7995 1.00000 260 -1.7949 1.00000 261 -1.7885 1.00000 262 -1.5721 1.00000 263 -1.5554 1.00000 264 -1.5136 1.00000 265 -1.4576 1.00000 266 -1.4514 1.00000 267 -1.4446 1.00000 268 -1.4038 1.00000 269 -1.3970 1.00000 270 -1.3909 1.00000 271 -1.3883 1.00000 272 -1.3850 1.00000 273 -1.3609 1.00000 274 -1.2943 1.00000 275 -1.2900 1.00000 276 -1.2677 1.00000 277 -1.1872 1.00000 278 -1.1808 1.00000 279 -1.1754 1.00000 280 -1.1697 1.00000 281 -1.1663 1.00000 282 -1.1654 1.00000 283 -1.1519 1.00000 284 -1.1455 1.00000 285 -1.1179 1.00000 286 -1.0596 1.00000 287 -1.0459 1.00000 288 -1.0317 1.00000 289 -1.0229 1.00000 290 -1.0188 1.00000 291 -1.0168 1.00000 292 -1.0118 1.00000 293 -1.0054 1.00000 294 -1.0018 1.00000 295 -0.9970 1.00000 296 -0.9926 1.00000 297 -0.9728 1.00000 298 -0.9651 1.00000 299 -0.9638 1.00000 300 -0.9552 1.00000 301 -0.9096 1.00000 302 -0.9037 1.00000 303 -0.8734 1.00000 304 -0.7941 1.00000 305 -0.7294 1.00000 306 -0.7262 1.00000 307 -0.7134 1.00000 308 -0.7056 1.00000 309 -0.7011 1.00000 310 -0.6597 1.00000 311 -0.6067 1.00000 312 -0.6033 1.00000 313 -0.5962 1.00000 314 -0.5359 1.00000 315 -0.5292 1.00000 316 -0.5210 1.00000 317 -0.5177 1.00000 318 -0.5146 1.00000 319 -0.4984 1.00000 320 -0.4892 1.00000 321 -0.4829 1.00000 322 -0.4740 1.00000 323 -0.4329 1.00000 324 -0.4253 1.00000 325 -0.4186 1.00000 326 -0.4168 1.00000 327 -0.4097 1.00000 328 -0.4023 1.00000 329 -0.3847 1.00000 330 -0.3775 1.00000 331 -0.3699 1.00000 332 -0.3647 1.00000 333 -0.3628 1.00000 334 -0.3573 1.00001 335 -0.3538 1.00001 336 -0.3500 1.00002 337 -0.3473 1.00003 338 -0.3454 1.00004 339 -0.3407 1.00006 340 -0.3217 1.00048 341 -0.3113 1.00125 342 -0.3069 1.00184 343 -0.1890 0.53056 344 -0.0860 -0.00738 345 -0.0760 -0.00363 346 -0.0728 -0.00283 347 -0.0682 -0.00195 348 -0.0617 -0.00111 349 -0.0430 -0.00018 350 -0.0248 -0.00002 351 -0.0205 -0.00001 352 0.0113 -0.00000 353 0.2506 -0.00000 354 0.2533 -0.00000 355 0.2672 -0.00000 356 0.2706 -0.00000 357 0.2732 -0.00000 358 0.2791 -0.00000 359 0.4790 -0.00000 360 0.4854 -0.00000 361 0.4943 -0.00000 362 0.4972 -0.00000 363 0.5015 -0.00000 364 0.5034 -0.00000 365 0.6045 -0.00000 366 0.6190 -0.00000 367 0.6886 -0.00000 368 1.0280 -0.00000 369 1.0407 -0.00000 370 1.1561 0.00000 371 1.4877 0.00000 372 1.5230 0.00000 373 1.5456 0.00000 374 1.5496 0.00000 375 1.5600 0.00000 376 1.7056 0.00000 377 2.5445 0.00000 378 2.5890 0.00000 379 2.6483 0.00000 380 2.6964 0.00000 381 2.7170 0.00000 382 2.8500 0.00000 383 3.0986 0.00000 384 3.1075 0.00000 385 3.1126 0.00000 386 3.4227 0.00000 387 3.5767 0.00000 388 3.5846 0.00000 389 3.5970 0.00000 390 3.7907 0.00000 391 3.8244 0.00000 392 3.8362 0.00000 393 3.8555 0.00000 394 3.8751 0.00000 395 3.9659 0.00000 396 4.0437 0.00000 397 4.0541 0.00000 398 4.0756 0.00000 399 4.4482 0.00000 400 4.4558 0.00000 401 4.4766 0.00000 402 4.6942 0.00000 403 4.7472 0.00000 404 4.7610 0.00000 405 4.7821 0.00000 406 5.0338 0.00000 407 5.3005 0.00000 408 5.3599 0.00000 409 5.4095 0.00000 410 5.4625 0.00000 411 5.5302 0.00000 412 5.6502 0.00000 413 5.7300 0.00000 414 5.7784 0.00000 415 5.7910 0.00000 416 5.8238 0.00000 417 5.8673 0.00000 418 5.9187 0.00000 419 5.9511 0.00000 420 5.9953 0.00000 421 6.0367 0.00000 422 6.0877 0.00000 423 6.1327 0.00000 424 6.2435 0.00000 425 6.2788 0.00000 426 6.3300 0.00000 427 6.3976 0.00000 428 6.4398 0.00000 429 6.4805 0.00000 430 6.5072 0.00000 431 6.5275 0.00000 432 6.5671 0.00000 433 6.6390 0.00000 434 6.6507 0.00000 435 6.6595 0.00000 436 6.6999 0.00000 437 6.7785 0.00000 438 6.9098 0.00000 439 6.9493 0.00000 440 6.9768 0.00000 441 7.0303 0.00000 442 7.0516 0.00000 443 7.2528 0.00000 444 7.3102 0.00000 445 7.3518 0.00000 446 7.4026 0.00000 447 7.4878 0.00000 448 7.6392 0.00000 Fermi energy: -0.1872348303 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8985 1.00000 2 -21.3792 1.00000 3 -20.9502 1.00000 4 -20.8277 1.00000 5 -12.5811 1.00000 6 -9.8067 1.00000 7 -9.5434 1.00000 8 -9.2455 1.00000 9 -8.4461 1.00000 10 -7.9723 1.00000 11 -7.9691 1.00000 12 -7.9665 1.00000 13 -7.9654 1.00000 14 -7.9608 1.00000 15 -7.9596 1.00000 16 -7.6586 1.00000 17 -7.3116 1.00000 18 -7.2729 1.00000 19 -7.2625 1.00000 20 -7.0402 1.00000 21 -7.0336 1.00000 22 -7.0304 1.00000 23 -6.9185 1.00000 24 -6.8911 1.00000 25 -6.8902 1.00000 26 -6.8874 1.00000 27 -6.8752 1.00000 28 -6.8732 1.00000 29 -6.8703 1.00000 30 -6.8679 1.00000 31 -6.8620 1.00000 32 -6.4986 1.00000 33 -6.4293 1.00000 34 -6.4275 1.00000 35 -6.4037 1.00000 36 -6.1315 1.00000 37 -6.1264 1.00000 38 -6.1253 1.00000 39 -6.1249 1.00000 40 -6.1236 1.00000 41 -6.1216 1.00000 42 -6.1192 1.00000 43 -6.1182 1.00000 44 -6.1171 1.00000 45 -6.1156 1.00000 46 -6.1145 1.00000 47 -6.1120 1.00000 48 -6.1097 1.00000 49 -6.1086 1.00000 50 -6.0937 1.00000 51 -6.0236 1.00000 52 -6.0213 1.00000 53 -6.0142 1.00000 54 -5.9713 1.00000 55 -5.9670 1.00000 56 -5.9624 1.00000 57 -5.9582 1.00000 58 -5.9554 1.00000 59 -5.9532 1.00000 60 -5.8214 1.00000 61 -5.7700 1.00000 62 -5.7637 1.00000 63 -5.7573 1.00000 64 -5.7547 1.00000 65 -5.7482 1.00000 66 -5.6628 1.00000 67 -5.6436 1.00000 68 -5.6390 1.00000 69 -5.6367 1.00000 70 -5.6337 1.00000 71 -5.6327 1.00000 72 -5.5808 1.00000 73 -5.3107 1.00000 74 -5.2880 1.00000 75 -5.2864 1.00000 76 -5.2855 1.00000 77 -5.2823 1.00000 78 -5.2773 1.00000 79 -5.2112 1.00000 80 -5.2029 1.00000 81 -5.1849 1.00000 82 -5.1457 1.00000 83 -5.1379 1.00000 84 -5.1300 1.00000 85 -5.1295 1.00000 86 -5.1261 1.00000 87 -5.1224 1.00000 88 -5.0908 1.00000 89 -5.0896 1.00000 90 -5.0880 1.00000 91 -5.0832 1.00000 92 -5.0776 1.00000 93 -5.0748 1.00000 94 -5.0406 1.00000 95 -4.7759 1.00000 96 -4.6838 1.00000 97 -4.6769 1.00000 98 -4.6741 1.00000 99 -4.6694 1.00000 100 -4.6649 1.00000 101 -4.6370 1.00000 102 -4.6252 1.00000 103 -4.6210 1.00000 104 -4.6206 1.00000 105 -4.6175 1.00000 106 -4.6149 1.00000 107 -4.6143 1.00000 108 -4.6123 1.00000 109 -4.6104 1.00000 110 -4.6088 1.00000 111 -4.6061 1.00000 112 -4.5986 1.00000 113 -4.5488 1.00000 114 -4.4801 1.00000 115 -4.4794 1.00000 116 -4.4768 1.00000 117 -4.4749 1.00000 118 -4.4725 1.00000 119 -4.3520 1.00000 120 -4.2579 1.00000 121 -4.1994 1.00000 122 -4.1920 1.00000 123 -4.1865 1.00000 124 -4.1852 1.00000 125 -4.1835 1.00000 126 -4.1817 1.00000 127 -4.1743 1.00000 128 -4.1706 1.00000 129 -4.1084 1.00000 130 -4.0988 1.00000 131 -4.0856 1.00000 132 -4.0697 1.00000 133 -4.0458 1.00000 134 -4.0364 1.00000 135 -4.0290 1.00000 136 -4.0263 1.00000 137 -4.0238 1.00000 138 -4.0181 1.00000 139 -3.9886 1.00000 140 -3.8855 1.00000 141 -3.8843 1.00000 142 -3.8779 1.00000 143 -3.8744 1.00000 144 -3.8712 1.00000 145 -3.8676 1.00000 146 -3.8643 1.00000 147 -3.8606 1.00000 148 -3.8404 1.00000 149 -3.7530 1.00000 150 -3.7512 1.00000 151 -3.6758 1.00000 152 -3.6526 1.00000 153 -3.6482 1.00000 154 -3.6467 1.00000 155 -3.6443 1.00000 156 -3.6379 1.00000 157 -3.6183 1.00000 158 -3.5665 1.00000 159 -3.5580 1.00000 160 -3.5566 1.00000 161 -3.4096 1.00000 162 -3.4017 1.00000 163 -3.3967 1.00000 164 -3.3947 1.00000 165 -3.3901 1.00000 166 -3.3836 1.00000 167 -3.3165 1.00000 168 -3.2977 1.00000 169 -3.2962 1.00000 170 -3.2922 1.00000 171 -3.2832 1.00000 172 -3.2786 1.00000 173 -3.2768 1.00000 174 -3.2682 1.00000 175 -3.2272 1.00000 176 -3.2195 1.00000 177 -3.2159 1.00000 178 -3.2090 1.00000 179 -3.2087 1.00000 180 -3.2067 1.00000 181 -3.2035 1.00000 182 -3.2000 1.00000 183 -3.1993 1.00000 184 -3.1970 1.00000 185 -3.1943 1.00000 186 -3.1934 1.00000 187 -3.1902 1.00000 188 -3.1897 1.00000 189 -3.1884 1.00000 190 -3.1852 1.00000 191 -3.1797 1.00000 192 -3.1780 1.00000 193 -3.1744 1.00000 194 -3.1694 1.00000 195 -3.0817 1.00000 196 -3.0714 1.00000 197 -3.0601 1.00000 198 -3.0544 1.00000 199 -3.0514 1.00000 200 -3.0448 1.00000 201 -3.0340 1.00000 202 -3.0060 1.00000 203 -2.9958 1.00000 204 -2.9914 1.00000 205 -2.9900 1.00000 206 -2.9674 1.00000 207 -2.9502 1.00000 208 -2.9117 1.00000 209 -2.9036 1.00000 210 -2.9022 1.00000 211 -2.8908 1.00000 212 -2.8774 1.00000 213 -2.8703 1.00000 214 -2.8652 1.00000 215 -2.8437 1.00000 216 -2.7765 1.00000 217 -2.6116 1.00000 218 -2.5652 1.00000 219 -2.4970 1.00000 220 -2.4944 1.00000 221 -2.4924 1.00000 222 -2.4881 1.00000 223 -2.4853 1.00000 224 -2.4819 1.00000 225 -2.4225 1.00000 226 -2.4201 1.00000 227 -2.4168 1.00000 228 -2.4136 1.00000 229 -2.4115 1.00000 230 -2.4084 1.00000 231 -2.3730 1.00000 232 -2.3719 1.00000 233 -2.3638 1.00000 234 -2.3067 1.00000 235 -2.2976 1.00000 236 -2.2720 1.00000 237 -2.2261 1.00000 238 -2.2254 1.00000 239 -2.2157 1.00000 240 -2.2147 1.00000 241 -2.2117 1.00000 242 -2.2044 1.00000 243 -2.1334 1.00000 244 -2.1239 1.00000 245 -2.1206 1.00000 246 -2.1181 1.00000 247 -2.0881 1.00000 248 -2.0193 1.00000 249 -1.8510 1.00000 250 -1.8442 1.00000 251 -1.8415 1.00000 252 -1.8227 1.00000 253 -1.8209 1.00000 254 -1.8190 1.00000 255 -1.7863 1.00000 256 -1.7687 1.00000 257 -1.7605 1.00000 258 -1.7570 1.00000 259 -1.7470 1.00000 260 -1.7385 1.00000 261 -1.7364 1.00000 262 -1.7334 1.00000 263 -1.7120 1.00000 264 -1.7101 1.00000 265 -1.7080 1.00000 266 -1.7043 1.00000 267 -1.7013 1.00000 268 -1.6997 1.00000 269 -1.5538 1.00000 270 -1.5473 1.00000 271 -1.5425 1.00000 272 -1.5277 1.00000 273 -1.5172 1.00000 274 -1.5137 1.00000 275 -1.4925 1.00000 276 -1.4689 1.00000 277 -1.4655 1.00000 278 -1.4628 1.00000 279 -1.4471 1.00000 280 -1.4354 1.00000 281 -1.4158 1.00000 282 -1.4133 1.00000 283 -1.4094 1.00000 284 -1.4037 1.00000 285 -1.3979 1.00000 286 -1.3889 1.00000 287 -1.3811 1.00000 288 -1.2674 1.00000 289 -1.2617 1.00000 290 -1.2518 1.00000 291 -1.2467 1.00000 292 -1.2457 1.00000 293 -1.2427 1.00000 294 -1.2159 1.00000 295 -1.1498 1.00000 296 -1.1465 1.00000 297 -1.1367 1.00000 298 -0.9728 1.00000 299 -0.9433 1.00000 300 -0.9188 1.00000 301 -0.7551 1.00000 302 -0.7510 1.00000 303 -0.7301 1.00000 304 -0.7265 1.00000 305 -0.7240 1.00000 306 -0.7176 1.00000 307 -0.6715 1.00000 308 -0.6678 1.00000 309 -0.6107 1.00000 310 -0.5479 1.00000 311 -0.5287 1.00000 312 -0.5253 1.00000 313 -0.5225 1.00000 314 -0.5109 1.00000 315 -0.4541 1.00000 316 -0.4120 1.00000 317 -0.4076 1.00000 318 -0.3486 1.00002 319 -0.3264 1.00030 320 -0.3217 1.00048 321 -0.3186 1.00064 322 -0.2221 0.95915 323 -0.2063 0.79750 324 -0.1663 0.17819 325 -0.1654 0.16624 326 -0.1576 0.08291 327 -0.1492 0.02099 328 -0.1474 0.01061 329 -0.1462 0.00472 330 -0.1446 -0.00250 331 -0.1419 -0.01251 332 -0.1378 -0.02384 333 -0.1368 -0.02606 334 -0.1339 -0.03073 335 -0.1145 -0.02962 336 -0.0971 -0.01430 337 -0.0944 -0.01234 338 -0.0903 -0.00969 339 0.0430 -0.00000 340 0.0622 -0.00000 341 0.0818 -0.00000 342 0.0857 -0.00000 343 0.0870 -0.00000 344 0.0871 -0.00000 345 0.0887 -0.00000 346 0.0941 -0.00000 347 0.1049 -0.00000 348 0.1060 -0.00000 349 0.1119 -0.00000 350 0.1151 -0.00000 351 0.1173 -0.00000 352 0.1188 -0.00000 353 0.2605 -0.00000 354 0.3821 -0.00000 355 0.3827 -0.00000 356 0.3941 -0.00000 357 0.4125 -0.00000 358 0.4131 -0.00000 359 0.4199 -0.00000 360 0.5594 -0.00000 361 0.7355 -0.00000 362 0.7624 -0.00000 363 0.8151 -0.00000 364 1.8676 0.00000 365 1.8704 0.00000 366 1.8723 0.00000 367 1.8744 0.00000 368 1.8748 0.00000 369 1.8751 0.00000 370 2.0578 0.00000 371 2.1430 0.00000 372 2.1891 0.00000 373 2.1976 0.00000 374 2.2021 0.00000 375 2.2088 0.00000 376 2.2145 0.00000 377 2.2254 0.00000 378 2.3322 0.00000 379 2.3912 0.00000 380 2.3970 0.00000 381 2.4046 0.00000 382 2.4100 0.00000 383 2.4158 0.00000 384 2.4774 0.00000 385 2.5410 0.00000 386 2.5458 0.00000 387 2.5807 0.00000 388 2.8785 0.00000 389 2.8872 0.00000 390 2.8909 0.00000 391 3.3145 0.00000 392 3.4912 0.00000 393 3.5138 0.00000 394 3.5212 0.00000 395 3.5414 0.00000 396 3.5762 0.00000 397 3.7407 0.00000 398 4.3483 0.00000 399 4.4073 0.00000 400 4.5171 0.00000 401 4.5363 0.00000 402 4.5387 0.00000 403 4.5604 0.00000 404 4.8654 0.00000 405 4.9698 0.00000 406 5.2544 0.00000 407 5.3022 0.00000 408 5.3438 0.00000 409 5.3716 0.00000 410 5.4034 0.00000 411 5.4438 0.00000 412 5.4762 0.00000 413 5.5783 0.00000 414 5.7119 0.00000 415 5.8070 0.00000 416 5.8590 0.00000 417 5.8709 0.00000 418 5.8991 0.00000 419 5.9292 0.00000 420 6.0013 0.00000 421 6.0878 0.00000 422 6.2530 0.00000 423 6.3439 0.00000 424 6.3921 0.00000 425 6.4534 0.00000 426 6.4664 0.00000 427 6.4833 0.00000 428 6.5017 0.00000 429 6.5480 0.00000 430 6.6738 0.00000 431 6.7375 0.00000 432 6.8232 0.00000 433 6.8615 0.00000 434 6.8879 0.00000 435 6.9607 0.00000 436 7.0789 0.00000 437 7.1190 0.00000 438 7.2134 0.00000 439 7.2933 0.00000 440 7.3064 0.00000 441 7.3601 0.00000 442 7.3858 0.00000 443 7.4060 0.00000 444 7.4396 0.00000 445 7.4925 0.00000 446 7.5427 0.00000 447 8.7454 0.00000 448 8.8585 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8985 1.00000 2 -21.3791 1.00000 3 -20.9501 1.00000 4 -20.8276 1.00000 5 -12.5812 1.00000 6 -9.5733 1.00000 7 -9.5332 1.00000 8 -9.2452 1.00000 9 -8.8817 1.00000 10 -8.2742 1.00000 11 -8.2692 1.00000 12 -8.2077 1.00000 13 -7.6727 1.00000 14 -7.5469 1.00000 15 -7.3839 1.00000 16 -7.3793 1.00000 17 -7.2679 1.00000 18 -7.2384 1.00000 19 -7.0744 1.00000 20 -7.0496 1.00000 21 -7.0443 1.00000 22 -7.0357 1.00000 23 -7.0303 1.00000 24 -6.8683 1.00000 25 -6.8630 1.00000 26 -6.8075 1.00000 27 -6.7102 1.00000 28 -6.7039 1.00000 29 -6.6745 1.00000 30 -6.6447 1.00000 31 -6.6406 1.00000 32 -6.5749 1.00000 33 -6.5338 1.00000 34 -6.5119 1.00000 35 -6.4652 1.00000 36 -6.4247 1.00000 37 -6.4174 1.00000 38 -6.3810 1.00000 39 -6.3093 1.00000 40 -6.3049 1.00000 41 -6.2994 1.00000 42 -6.2791 1.00000 43 -6.2713 1.00000 44 -6.1712 1.00000 45 -6.1662 1.00000 46 -6.1474 1.00000 47 -6.1015 1.00000 48 -6.0592 1.00000 49 -6.0508 1.00000 50 -5.9948 1.00000 51 -5.9927 1.00000 52 -5.9701 1.00000 53 -5.9622 1.00000 54 -5.9431 1.00000 55 -5.9393 1.00000 56 -5.9238 1.00000 57 -5.9082 1.00000 58 -5.9010 1.00000 59 -5.8968 1.00000 60 -5.8930 1.00000 61 -5.8896 1.00000 62 -5.8874 1.00000 63 -5.8760 1.00000 64 -5.8099 1.00000 65 -5.8045 1.00000 66 -5.7521 1.00000 67 -5.7298 1.00000 68 -5.7053 1.00000 69 -5.6621 1.00000 70 -5.6335 1.00000 71 -5.6008 1.00000 72 -5.5542 1.00000 73 -5.5459 1.00000 74 -5.5413 1.00000 75 -5.5181 1.00000 76 -5.4766 1.00000 77 -5.4724 1.00000 78 -5.3506 1.00000 79 -5.3459 1.00000 80 -5.2452 1.00000 81 -5.2347 1.00000 82 -5.1908 1.00000 83 -5.1738 1.00000 84 -5.1417 1.00000 85 -5.1287 1.00000 86 -5.1161 1.00000 87 -5.0678 1.00000 88 -5.0238 1.00000 89 -5.0162 1.00000 90 -5.0032 1.00000 91 -4.9950 1.00000 92 -4.9643 1.00000 93 -4.9499 1.00000 94 -4.9303 1.00000 95 -4.9240 1.00000 96 -4.8876 1.00000 97 -4.8472 1.00000 98 -4.8299 1.00000 99 -4.7903 1.00000 100 -4.7688 1.00000 101 -4.7307 1.00000 102 -4.7255 1.00000 103 -4.7125 1.00000 104 -4.6939 1.00000 105 -4.6867 1.00000 106 -4.6627 1.00000 107 -4.6500 1.00000 108 -4.5972 1.00000 109 -4.5674 1.00000 110 -4.5531 1.00000 111 -4.5376 1.00000 112 -4.5227 1.00000 113 -4.5030 1.00000 114 -4.4822 1.00000 115 -4.4510 1.00000 116 -4.4256 1.00000 117 -4.3810 1.00000 118 -4.3130 1.00000 119 -4.3106 1.00000 120 -4.3034 1.00000 121 -4.2715 1.00000 122 -4.2600 1.00000 123 -4.2299 1.00000 124 -4.1880 1.00000 125 -4.1480 1.00000 126 -4.1123 1.00000 127 -4.1044 1.00000 128 -4.0999 1.00000 129 -4.0935 1.00000 130 -4.0698 1.00000 131 -4.0451 1.00000 132 -4.0074 1.00000 133 -3.9999 1.00000 134 -3.9978 1.00000 135 -3.9894 1.00000 136 -3.9831 1.00000 137 -3.9403 1.00000 138 -3.9308 1.00000 139 -3.9226 1.00000 140 -3.9060 1.00000 141 -3.9006 1.00000 142 -3.8760 1.00000 143 -3.8705 1.00000 144 -3.8431 1.00000 145 -3.8130 1.00000 146 -3.8013 1.00000 147 -3.7165 1.00000 148 -3.7104 1.00000 149 -3.7013 1.00000 150 -3.6939 1.00000 151 -3.6850 1.00000 152 -3.6827 1.00000 153 -3.6656 1.00000 154 -3.6556 1.00000 155 -3.6149 1.00000 156 -3.6134 1.00000 157 -3.5912 1.00000 158 -3.5689 1.00000 159 -3.5622 1.00000 160 -3.5453 1.00000 161 -3.5333 1.00000 162 -3.5025 1.00000 163 -3.4975 1.00000 164 -3.4907 1.00000 165 -3.4815 1.00000 166 -3.4778 1.00000 167 -3.4698 1.00000 168 -3.4425 1.00000 169 -3.4340 1.00000 170 -3.4281 1.00000 171 -3.3786 1.00000 172 -3.3742 1.00000 173 -3.3548 1.00000 174 -3.3451 1.00000 175 -3.3425 1.00000 176 -3.3295 1.00000 177 -3.3165 1.00000 178 -3.3109 1.00000 179 -3.2969 1.00000 180 -3.2888 1.00000 181 -3.2823 1.00000 182 -3.2303 1.00000 183 -3.2224 1.00000 184 -3.2003 1.00000 185 -3.1849 1.00000 186 -3.1780 1.00000 187 -3.1696 1.00000 188 -3.1602 1.00000 189 -3.1486 1.00000 190 -3.1370 1.00000 191 -3.1327 1.00000 192 -3.1295 1.00000 193 -3.1247 1.00000 194 -3.1066 1.00000 195 -3.1037 1.00000 196 -3.0945 1.00000 197 -3.0809 1.00000 198 -3.0476 1.00000 199 -3.0263 1.00000 200 -2.9515 1.00000 201 -2.9270 1.00000 202 -2.9150 1.00000 203 -2.8674 1.00000 204 -2.8437 1.00000 205 -2.8372 1.00000 206 -2.8191 1.00000 207 -2.8161 1.00000 208 -2.8003 1.00000 209 -2.7269 1.00000 210 -2.7173 1.00000 211 -2.7037 1.00000 212 -2.7014 1.00000 213 -2.6986 1.00000 214 -2.6602 1.00000 215 -2.5936 1.00000 216 -2.5530 1.00000 217 -2.5397 1.00000 218 -2.5365 1.00000 219 -2.5311 1.00000 220 -2.5156 1.00000 221 -2.4699 1.00000 222 -2.3829 1.00000 223 -2.3678 1.00000 224 -2.3629 1.00000 225 -2.3608 1.00000 226 -2.3578 1.00000 227 -2.3545 1.00000 228 -2.3499 1.00000 229 -2.3449 1.00000 230 -2.3387 1.00000 231 -2.3351 1.00000 232 -2.3187 1.00000 233 -2.2965 1.00000 234 -2.2751 1.00000 235 -2.2578 1.00000 236 -2.2544 1.00000 237 -2.2308 1.00000 238 -2.1651 1.00000 239 -2.1616 1.00000 240 -2.1541 1.00000 241 -2.1528 1.00000 242 -2.1081 1.00000 243 -2.0920 1.00000 244 -2.0672 1.00000 245 -2.0213 1.00000 246 -1.9845 1.00000 247 -1.9555 1.00000 248 -1.9479 1.00000 249 -1.9204 1.00000 250 -1.9090 1.00000 251 -1.8860 1.00000 252 -1.8811 1.00000 253 -1.7986 1.00000 254 -1.7953 1.00000 255 -1.7772 1.00000 256 -1.7599 1.00000 257 -1.7046 1.00000 258 -1.6994 1.00000 259 -1.6107 1.00000 260 -1.5927 1.00000 261 -1.5888 1.00000 262 -1.5733 1.00000 263 -1.5707 1.00000 264 -1.5531 1.00000 265 -1.5516 1.00000 266 -1.5072 1.00000 267 -1.4998 1.00000 268 -1.4215 1.00000 269 -1.4028 1.00000 270 -1.3912 1.00000 271 -1.3852 1.00000 272 -1.3787 1.00000 273 -1.3644 1.00000 274 -1.3351 1.00000 275 -1.3269 1.00000 276 -1.3080 1.00000 277 -1.3007 1.00000 278 -1.2953 1.00000 279 -1.2886 1.00000 280 -1.2829 1.00000 281 -1.2607 1.00000 282 -1.2538 1.00000 283 -1.2449 1.00000 284 -1.2179 1.00000 285 -1.1973 1.00000 286 -1.1855 1.00000 287 -1.1709 1.00000 288 -1.1432 1.00000 289 -1.1242 1.00000 290 -1.0939 1.00000 291 -1.0909 1.00000 292 -1.0458 1.00000 293 -1.0352 1.00000 294 -1.0298 1.00000 295 -1.0279 1.00000 296 -1.0135 1.00000 297 -0.9774 1.00000 298 -0.8716 1.00000 299 -0.8622 1.00000 300 -0.8306 1.00000 301 -0.8223 1.00000 302 -0.8076 1.00000 303 -0.8027 1.00000 304 -0.7818 1.00000 305 -0.7603 1.00000 306 -0.7385 1.00000 307 -0.7043 1.00000 308 -0.6928 1.00000 309 -0.6765 1.00000 310 -0.6383 1.00000 311 -0.6236 1.00000 312 -0.6214 1.00000 313 -0.6045 1.00000 314 -0.5733 1.00000 315 -0.5579 1.00000 316 -0.5537 1.00000 317 -0.5165 1.00000 318 -0.5057 1.00000 319 -0.4944 1.00000 320 -0.4865 1.00000 321 -0.4451 1.00000 322 -0.4336 1.00000 323 -0.4069 1.00000 324 -0.3952 1.00000 325 -0.3771 1.00000 326 -0.3723 1.00000 327 -0.3685 1.00000 328 -0.3611 1.00001 329 -0.3543 1.00001 330 -0.3286 1.00024 331 -0.3226 1.00044 332 -0.3120 1.00118 333 -0.3089 1.00155 334 -0.2990 1.00347 335 -0.2894 1.00691 336 -0.2445 1.03440 337 -0.2047 0.77714 338 -0.1839 0.44354 339 -0.1764 0.32132 340 -0.1620 0.12728 341 -0.1244 -0.03531 342 -0.1188 -0.03287 343 -0.1119 -0.02731 344 -0.1080 -0.02379 345 -0.1042 -0.02027 346 -0.0971 -0.01432 347 -0.0791 -0.00458 348 -0.0761 -0.00364 349 0.0462 -0.00000 350 0.0779 -0.00000 351 0.0849 -0.00000 352 0.1138 -0.00000 353 0.1236 -0.00000 354 0.1421 -0.00000 355 0.1528 -0.00000 356 0.1584 -0.00000 357 0.3716 -0.00000 358 0.4630 -0.00000 359 0.4815 -0.00000 360 0.4836 -0.00000 361 0.5860 -0.00000 362 0.6321 -0.00000 363 0.6594 -0.00000 364 0.6667 -0.00000 365 0.7624 -0.00000 366 1.3030 0.00000 367 1.4132 0.00000 368 1.4199 0.00000 369 1.5126 0.00000 370 1.5919 0.00000 371 1.6912 0.00000 372 1.7308 0.00000 373 1.7881 0.00000 374 1.7899 0.00000 375 1.8936 0.00000 376 1.9998 0.00000 377 2.1119 0.00000 378 2.1247 0.00000 379 2.2890 0.00000 380 2.3038 0.00000 381 2.7253 0.00000 382 2.7824 0.00000 383 2.7992 0.00000 384 2.8441 0.00000 385 2.9938 0.00000 386 3.0741 0.00000 387 3.3168 0.00000 388 3.3339 0.00000 389 3.3449 0.00000 390 3.3916 0.00000 391 3.5503 0.00000 392 3.8037 0.00000 393 3.8578 0.00000 394 3.9907 0.00000 395 4.0250 0.00000 396 4.0936 0.00000 397 4.1153 0.00000 398 4.1563 0.00000 399 4.2587 0.00000 400 4.2799 0.00000 401 4.7420 0.00000 402 5.0142 0.00000 403 5.0634 0.00000 404 5.0734 0.00000 405 5.2198 0.00000 406 5.2663 0.00000 407 5.3741 0.00000 408 5.4266 0.00000 409 5.4408 0.00000 410 5.4832 0.00000 411 5.5304 0.00000 412 5.5795 0.00000 413 5.7359 0.00000 414 5.7801 0.00000 415 5.8010 0.00000 416 5.8853 0.00000 417 5.9200 0.00000 418 5.9454 0.00000 419 5.9806 0.00000 420 5.9900 0.00000 421 5.9988 0.00000 422 6.0119 0.00000 423 6.0251 0.00000 424 6.0671 0.00000 425 6.1084 0.00000 426 6.1282 0.00000 427 6.1974 0.00000 428 6.3589 0.00000 429 6.4258 0.00000 430 6.4942 0.00000 431 6.5122 0.00000 432 6.5748 0.00000 433 6.6810 0.00000 434 6.7371 0.00000 435 6.7461 0.00000 436 6.7837 0.00000 437 6.8217 0.00000 438 6.8363 0.00000 439 6.8631 0.00000 440 6.9001 0.00000 441 6.9553 0.00000 442 7.0004 0.00000 443 7.0440 0.00000 444 7.0668 0.00000 445 7.1578 0.00000 446 7.2146 0.00000 447 7.3104 0.00000 448 8.1081 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.8984 1.00000 2 -21.3792 1.00000 3 -20.9501 1.00000 4 -20.8277 1.00000 5 -12.5811 1.00000 6 -9.5745 1.00000 7 -9.5320 1.00000 8 -9.2455 1.00000 9 -8.8813 1.00000 10 -8.2742 1.00000 11 -8.2698 1.00000 12 -8.2076 1.00000 13 -7.6737 1.00000 14 -7.5419 1.00000 15 -7.3844 1.00000 16 -7.3799 1.00000 17 -7.2657 1.00000 18 -7.2468 1.00000 19 -7.0741 1.00000 20 -7.0510 1.00000 21 -7.0475 1.00000 22 -7.0358 1.00000 23 -7.0235 1.00000 24 -6.8666 1.00000 25 -6.8617 1.00000 26 -6.8081 1.00000 27 -6.7083 1.00000 28 -6.7039 1.00000 29 -6.6727 1.00000 30 -6.6435 1.00000 31 -6.6395 1.00000 32 -6.5844 1.00000 33 -6.5322 1.00000 34 -6.5105 1.00000 35 -6.4608 1.00000 36 -6.4232 1.00000 37 -6.4202 1.00000 38 -6.3754 1.00000 39 -6.3162 1.00000 40 -6.3033 1.00000 41 -6.2967 1.00000 42 -6.2772 1.00000 43 -6.2718 1.00000 44 -6.1679 1.00000 45 -6.1641 1.00000 46 -6.1486 1.00000 47 -6.1101 1.00000 48 -6.0618 1.00000 49 -6.0562 1.00000 50 -5.9971 1.00000 51 -5.9940 1.00000 52 -5.9693 1.00000 53 -5.9636 1.00000 54 -5.9443 1.00000 55 -5.9337 1.00000 56 -5.9215 1.00000 57 -5.9118 1.00000 58 -5.9069 1.00000 59 -5.8982 1.00000 60 -5.8957 1.00000 61 -5.8891 1.00000 62 -5.8871 1.00000 63 -5.8845 1.00000 64 -5.8088 1.00000 65 -5.8011 1.00000 66 -5.7493 1.00000 67 -5.7304 1.00000 68 -5.6996 1.00000 69 -5.6621 1.00000 70 -5.6342 1.00000 71 -5.5934 1.00000 72 -5.5536 1.00000 73 -5.5496 1.00000 74 -5.5418 1.00000 75 -5.5129 1.00000 76 -5.4747 1.00000 77 -5.4731 1.00000 78 -5.3520 1.00000 79 -5.3490 1.00000 80 -5.2359 1.00000 81 -5.2335 1.00000 82 -5.1819 1.00000 83 -5.1763 1.00000 84 -5.1456 1.00000 85 -5.1328 1.00000 86 -5.1113 1.00000 87 -5.0672 1.00000 88 -5.0299 1.00000 89 -5.0180 1.00000 90 -4.9986 1.00000 91 -4.9882 1.00000 92 -4.9638 1.00000 93 -4.9515 1.00000 94 -4.9356 1.00000 95 -4.9241 1.00000 96 -4.8953 1.00000 97 -4.8377 1.00000 98 -4.8281 1.00000 99 -4.7872 1.00000 100 -4.7669 1.00000 101 -4.7418 1.00000 102 -4.7272 1.00000 103 -4.7155 1.00000 104 -4.6937 1.00000 105 -4.6858 1.00000 106 -4.6634 1.00000 107 -4.6473 1.00000 108 -4.5920 1.00000 109 -4.5684 1.00000 110 -4.5519 1.00000 111 -4.5392 1.00000 112 -4.5195 1.00000 113 -4.5018 1.00000 114 -4.4916 1.00000 115 -4.4503 1.00000 116 -4.4302 1.00000 117 -4.3918 1.00000 118 -4.3222 1.00000 119 -4.3087 1.00000 120 -4.3027 1.00000 121 -4.2732 1.00000 122 -4.2593 1.00000 123 -4.1967 1.00000 124 -4.1868 1.00000 125 -4.1615 1.00000 126 -4.1110 1.00000 127 -4.1059 1.00000 128 -4.1015 1.00000 129 -4.0933 1.00000 130 -4.0673 1.00000 131 -4.0512 1.00000 132 -4.0113 1.00000 133 -4.0000 1.00000 134 -3.9986 1.00000 135 -3.9911 1.00000 136 -3.9788 1.00000 137 -3.9471 1.00000 138 -3.9346 1.00000 139 -3.9234 1.00000 140 -3.9018 1.00000 141 -3.8952 1.00000 142 -3.8744 1.00000 143 -3.8698 1.00000 144 -3.8381 1.00000 145 -3.8109 1.00000 146 -3.8053 1.00000 147 -3.7188 1.00000 148 -3.7097 1.00000 149 -3.7022 1.00000 150 -3.6956 1.00000 151 -3.6837 1.00000 152 -3.6816 1.00000 153 -3.6651 1.00000 154 -3.6553 1.00000 155 -3.6182 1.00000 156 -3.6125 1.00000 157 -3.5905 1.00000 158 -3.5674 1.00000 159 -3.5615 1.00000 160 -3.5444 1.00000 161 -3.5354 1.00000 162 -3.5011 1.00000 163 -3.4930 1.00000 164 -3.4901 1.00000 165 -3.4817 1.00000 166 -3.4744 1.00000 167 -3.4674 1.00000 168 -3.4394 1.00000 169 -3.4301 1.00000 170 -3.4249 1.00000 171 -3.3772 1.00000 172 -3.3742 1.00000 173 -3.3558 1.00000 174 -3.3444 1.00000 175 -3.3386 1.00000 176 -3.3302 1.00000 177 -3.3109 1.00000 178 -3.3061 1.00000 179 -3.2963 1.00000 180 -3.2865 1.00000 181 -3.2838 1.00000 182 -3.2348 1.00000 183 -3.2195 1.00000 184 -3.2008 1.00000 185 -3.1851 1.00000 186 -3.1797 1.00000 187 -3.1698 1.00000 188 -3.1594 1.00000 189 -3.1506 1.00000 190 -3.1407 1.00000 191 -3.1353 1.00000 192 -3.1309 1.00000 193 -3.1279 1.00000 194 -3.1120 1.00000 195 -3.1055 1.00000 196 -3.0906 1.00000 197 -3.0816 1.00000 198 -3.0502 1.00000 199 -3.0275 1.00000 200 -2.9525 1.00000 201 -2.9247 1.00000 202 -2.9143 1.00000 203 -2.8679 1.00000 204 -2.8407 1.00000 205 -2.8377 1.00000 206 -2.8196 1.00000 207 -2.8167 1.00000 208 -2.8015 1.00000 209 -2.7409 1.00000 210 -2.7192 1.00000 211 -2.7090 1.00000 212 -2.7015 1.00000 213 -2.6869 1.00000 214 -2.6496 1.00000 215 -2.5946 1.00000 216 -2.5506 1.00000 217 -2.5410 1.00000 218 -2.5385 1.00000 219 -2.5335 1.00000 220 -2.5086 1.00000 221 -2.4878 1.00000 222 -2.3767 1.00000 223 -2.3749 1.00000 224 -2.3665 1.00000 225 -2.3621 1.00000 226 -2.3590 1.00000 227 -2.3536 1.00000 228 -2.3456 1.00000 229 -2.3396 1.00000 230 -2.3370 1.00000 231 -2.3320 1.00000 232 -2.3200 1.00000 233 -2.2955 1.00000 234 -2.2695 1.00000 235 -2.2667 1.00000 236 -2.2538 1.00000 237 -2.2430 1.00000 238 -2.1637 1.00000 239 -2.1611 1.00000 240 -2.1538 1.00000 241 -2.1489 1.00000 242 -2.1100 1.00000 243 -2.0899 1.00000 244 -2.0776 1.00000 245 -2.0037 1.00000 246 -1.9817 1.00000 247 -1.9563 1.00000 248 -1.9493 1.00000 249 -1.9230 1.00000 250 -1.9086 1.00000 251 -1.8877 1.00000 252 -1.8838 1.00000 253 -1.7999 1.00000 254 -1.7960 1.00000 255 -1.7741 1.00000 256 -1.7678 1.00000 257 -1.7037 1.00000 258 -1.6998 1.00000 259 -1.6132 1.00000 260 -1.5932 1.00000 261 -1.5851 1.00000 262 -1.5699 1.00000 263 -1.5683 1.00000 264 -1.5537 1.00000 265 -1.5518 1.00000 266 -1.5056 1.00000 267 -1.4951 1.00000 268 -1.4154 1.00000 269 -1.4126 1.00000 270 -1.3906 1.00000 271 -1.3872 1.00000 272 -1.3794 1.00000 273 -1.3616 1.00000 274 -1.3352 1.00000 275 -1.3312 1.00000 276 -1.3037 1.00000 277 -1.3003 1.00000 278 -1.2939 1.00000 279 -1.2894 1.00000 280 -1.2830 1.00000 281 -1.2598 1.00000 282 -1.2533 1.00000 283 -1.2415 1.00000 284 -1.2187 1.00000 285 -1.1945 1.00000 286 -1.1850 1.00000 287 -1.1735 1.00000 288 -1.1448 1.00000 289 -1.1303 1.00000 290 -1.0940 1.00000 291 -1.0916 1.00000 292 -1.0488 1.00000 293 -1.0373 1.00000 294 -1.0296 1.00000 295 -1.0234 1.00000 296 -1.0143 1.00000 297 -0.9755 1.00000 298 -0.8705 1.00000 299 -0.8618 1.00000 300 -0.8356 1.00000 301 -0.8224 1.00000 302 -0.8100 1.00000 303 -0.8021 1.00000 304 -0.7652 1.00000 305 -0.7599 1.00000 306 -0.7451 1.00000 307 -0.7050 1.00000 308 -0.6920 1.00000 309 -0.6761 1.00000 310 -0.6365 1.00000 311 -0.6262 1.00000 312 -0.6220 1.00000 313 -0.5999 1.00000 314 -0.5724 1.00000 315 -0.5585 1.00000 316 -0.5549 1.00000 317 -0.5198 1.00000 318 -0.4998 1.00000 319 -0.4977 1.00000 320 -0.4828 1.00000 321 -0.4441 1.00000 322 -0.4318 1.00000 323 -0.4096 1.00000 324 -0.3930 1.00000 325 -0.3773 1.00000 326 -0.3749 1.00000 327 -0.3675 1.00000 328 -0.3618 1.00000 329 -0.3514 1.00002 330 -0.3300 1.00021 331 -0.3222 1.00045 332 -0.3122 1.00116 333 -0.3106 1.00134 334 -0.3026 1.00262 335 -0.2926 1.00558 336 -0.2504 1.03525 337 -0.2086 0.82718 338 -0.1871 0.49734 339 -0.1780 0.34617 340 -0.1630 0.13821 341 -0.1233 -0.03505 342 -0.1181 -0.03237 343 -0.1141 -0.02930 344 -0.1098 -0.02545 345 -0.1051 -0.02110 346 -0.0997 -0.01639 347 -0.0782 -0.00427 348 -0.0767 -0.00382 349 0.0484 -0.00000 350 0.0786 -0.00000 351 0.0870 -0.00000 352 0.1148 -0.00000 353 0.1296 -0.00000 354 0.1436 -0.00000 355 0.1533 -0.00000 356 0.1611 -0.00000 357 0.3671 -0.00000 358 0.4670 -0.00000 359 0.4821 -0.00000 360 0.4838 -0.00000 361 0.5840 -0.00000 362 0.6285 -0.00000 363 0.6584 -0.00000 364 0.6705 -0.00000 365 0.7670 -0.00000 366 1.3069 0.00000 367 1.4127 0.00000 368 1.4211 0.00000 369 1.5112 0.00000 370 1.5958 0.00000 371 1.6886 0.00000 372 1.7449 0.00000 373 1.7885 0.00000 374 1.7891 0.00000 375 1.8948 0.00000 376 1.9888 0.00000 377 2.1111 0.00000 378 2.1206 0.00000 379 2.2881 0.00000 380 2.3013 0.00000 381 2.7276 0.00000 382 2.7847 0.00000 383 2.8022 0.00000 384 2.8225 0.00000 385 3.0067 0.00000 386 3.1128 0.00000 387 3.2821 0.00000 388 3.3354 0.00000 389 3.3373 0.00000 390 3.3928 0.00000 391 3.5553 0.00000 392 3.7805 0.00000 393 3.8864 0.00000 394 3.9973 0.00000 395 4.0188 0.00000 396 4.0847 0.00000 397 4.1132 0.00000 398 4.1463 0.00000 399 4.2521 0.00000 400 4.2896 0.00000 401 4.7844 0.00000 402 4.9644 0.00000 403 5.0623 0.00000 404 5.0699 0.00000 405 5.2057 0.00000 406 5.3020 0.00000 407 5.3929 0.00000 408 5.4113 0.00000 409 5.4414 0.00000 410 5.4887 0.00000 411 5.5168 0.00000 412 5.6163 0.00000 413 5.7081 0.00000 414 5.7595 0.00000 415 5.7867 0.00000 416 5.8940 0.00000 417 5.9283 0.00000 418 5.9481 0.00000 419 5.9764 0.00000 420 5.9853 0.00000 421 6.0030 0.00000 422 6.0115 0.00000 423 6.0181 0.00000 424 6.0321 0.00000 425 6.1093 0.00000 426 6.1319 0.00000 427 6.2401 0.00000 428 6.3821 0.00000 429 6.4543 0.00000 430 6.4873 0.00000 431 6.5145 0.00000 432 6.5858 0.00000 433 6.6410 0.00000 434 6.7134 0.00000 435 6.7570 0.00000 436 6.7869 0.00000 437 6.8115 0.00000 438 6.8421 0.00000 439 6.9081 0.00000 440 6.9438 0.00000 441 6.9637 0.00000 442 7.0296 0.00000 443 7.0506 0.00000 444 7.1400 0.00000 445 7.2303 0.00000 446 7.2730 0.00000 447 7.8938 0.00000 448 8.4903 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.8985 1.00000 2 -21.3790 1.00000 3 -20.9502 1.00000 4 -20.8277 1.00000 5 -12.5811 1.00000 6 -9.5764 1.00000 7 -9.5305 1.00000 8 -9.2449 1.00000 9 -8.8819 1.00000 10 -8.2721 1.00000 11 -8.2703 1.00000 12 -8.2083 1.00000 13 -7.6819 1.00000 14 -7.5295 1.00000 15 -7.3826 1.00000 16 -7.3784 1.00000 17 -7.2677 1.00000 18 -7.2487 1.00000 19 -7.0725 1.00000 20 -7.0524 1.00000 21 -7.0482 1.00000 22 -7.0418 1.00000 23 -7.0278 1.00000 24 -6.8684 1.00000 25 -6.8604 1.00000 26 -6.8060 1.00000 27 -6.7102 1.00000 28 -6.7058 1.00000 29 -6.6697 1.00000 30 -6.6430 1.00000 31 -6.6388 1.00000 32 -6.5742 1.00000 33 -6.5359 1.00000 34 -6.5063 1.00000 35 -6.4680 1.00000 36 -6.4230 1.00000 37 -6.4156 1.00000 38 -6.3876 1.00000 39 -6.3145 1.00000 40 -6.3044 1.00000 41 -6.2992 1.00000 42 -6.2810 1.00000 43 -6.2691 1.00000 44 -6.1703 1.00000 45 -6.1666 1.00000 46 -6.1511 1.00000 47 -6.1102 1.00000 48 -6.0567 1.00000 49 -6.0512 1.00000 50 -5.9940 1.00000 51 -5.9886 1.00000 52 -5.9673 1.00000 53 -5.9604 1.00000 54 -5.9407 1.00000 55 -5.9344 1.00000 56 -5.9281 1.00000 57 -5.9149 1.00000 58 -5.9022 1.00000 59 -5.8981 1.00000 60 -5.8909 1.00000 61 -5.8879 1.00000 62 -5.8859 1.00000 63 -5.8832 1.00000 64 -5.8073 1.00000 65 -5.8015 1.00000 66 -5.7438 1.00000 67 -5.7310 1.00000 68 -5.6949 1.00000 69 -5.6654 1.00000 70 -5.6330 1.00000 71 -5.5965 1.00000 72 -5.5523 1.00000 73 -5.5479 1.00000 74 -5.5413 1.00000 75 -5.5173 1.00000 76 -5.4795 1.00000 77 -5.4745 1.00000 78 -5.3489 1.00000 79 -5.3461 1.00000 80 -5.2458 1.00000 81 -5.2347 1.00000 82 -5.1858 1.00000 83 -5.1732 1.00000 84 -5.1445 1.00000 85 -5.1303 1.00000 86 -5.1135 1.00000 87 -5.0579 1.00000 88 -5.0261 1.00000 89 -5.0162 1.00000 90 -5.0033 1.00000 91 -4.9964 1.00000 92 -4.9683 1.00000 93 -4.9527 1.00000 94 -4.9279 1.00000 95 -4.9205 1.00000 96 -4.9001 1.00000 97 -4.8357 1.00000 98 -4.8324 1.00000 99 -4.7865 1.00000 100 -4.7708 1.00000 101 -4.7531 1.00000 102 -4.7258 1.00000 103 -4.7109 1.00000 104 -4.6893 1.00000 105 -4.6870 1.00000 106 -4.6710 1.00000 107 -4.6512 1.00000 108 -4.5828 1.00000 109 -4.5665 1.00000 110 -4.5525 1.00000 111 -4.5376 1.00000 112 -4.5109 1.00000 113 -4.5047 1.00000 114 -4.4878 1.00000 115 -4.4519 1.00000 116 -4.4319 1.00000 117 -4.3974 1.00000 118 -4.3288 1.00000 119 -4.3121 1.00000 120 -4.3046 1.00000 121 -4.2687 1.00000 122 -4.2520 1.00000 123 -4.1919 1.00000 124 -4.1806 1.00000 125 -4.1654 1.00000 126 -4.1172 1.00000 127 -4.1008 1.00000 128 -4.0961 1.00000 129 -4.0895 1.00000 130 -4.0709 1.00000 131 -4.0583 1.00000 132 -3.9995 1.00000 133 -3.9966 1.00000 134 -3.9931 1.00000 135 -3.9852 1.00000 136 -3.9724 1.00000 137 -3.9386 1.00000 138 -3.9371 1.00000 139 -3.9232 1.00000 140 -3.9116 1.00000 141 -3.9015 1.00000 142 -3.8831 1.00000 143 -3.8717 1.00000 144 -3.8275 1.00000 145 -3.8162 1.00000 146 -3.8094 1.00000 147 -3.7153 1.00000 148 -3.7094 1.00000 149 -3.6975 1.00000 150 -3.6931 1.00000 151 -3.6859 1.00000 152 -3.6838 1.00000 153 -3.6658 1.00000 154 -3.6541 1.00000 155 -3.6127 1.00000 156 -3.6113 1.00000 157 -3.5910 1.00000 158 -3.5738 1.00000 159 -3.5679 1.00000 160 -3.5426 1.00000 161 -3.5366 1.00000 162 -3.5085 1.00000 163 -3.4979 1.00000 164 -3.4932 1.00000 165 -3.4869 1.00000 166 -3.4853 1.00000 167 -3.4714 1.00000 168 -3.4514 1.00000 169 -3.4455 1.00000 170 -3.4303 1.00000 171 -3.3819 1.00000 172 -3.3763 1.00000 173 -3.3580 1.00000 174 -3.3534 1.00000 175 -3.3414 1.00000 176 -3.3348 1.00000 177 -3.3209 1.00000 178 -3.3155 1.00000 179 -3.3012 1.00000 180 -3.2894 1.00000 181 -3.2858 1.00000 182 -3.2301 1.00000 183 -3.2200 1.00000 184 -3.2054 1.00000 185 -3.1823 1.00000 186 -3.1749 1.00000 187 -3.1691 1.00000 188 -3.1592 1.00000 189 -3.1409 1.00000 190 -3.1361 1.00000 191 -3.1329 1.00000 192 -3.1163 1.00000 193 -3.1087 1.00000 194 -3.1047 1.00000 195 -3.1004 1.00000 196 -3.0907 1.00000 197 -3.0728 1.00000 198 -3.0373 1.00000 199 -3.0255 1.00000 200 -2.9454 1.00000 201 -2.9253 1.00000 202 -2.9195 1.00000 203 -2.8565 1.00000 204 -2.8482 1.00000 205 -2.8355 1.00000 206 -2.8208 1.00000 207 -2.8154 1.00000 208 -2.7983 1.00000 209 -2.7309 1.00000 210 -2.7218 1.00000 211 -2.7093 1.00000 212 -2.7027 1.00000 213 -2.6934 1.00000 214 -2.6505 1.00000 215 -2.6161 1.00000 216 -2.5486 1.00000 217 -2.5451 1.00000 218 -2.5377 1.00000 219 -2.5254 1.00000 220 -2.5004 1.00000 221 -2.4921 1.00000 222 -2.3773 1.00000 223 -2.3743 1.00000 224 -2.3642 1.00000 225 -2.3600 1.00000 226 -2.3578 1.00000 227 -2.3540 1.00000 228 -2.3469 1.00000 229 -2.3439 1.00000 230 -2.3408 1.00000 231 -2.3329 1.00000 232 -2.3242 1.00000 233 -2.2973 1.00000 234 -2.2599 1.00000 235 -2.2597 1.00000 236 -2.2508 1.00000 237 -2.2395 1.00000 238 -2.1705 1.00000 239 -2.1618 1.00000 240 -2.1573 1.00000 241 -2.1463 1.00000 242 -2.1108 1.00000 243 -2.0867 1.00000 244 -2.0674 1.00000 245 -2.0145 1.00000 246 -1.9862 1.00000 247 -1.9552 1.00000 248 -1.9509 1.00000 249 -1.9072 1.00000 250 -1.9036 1.00000 251 -1.8978 1.00000 252 -1.8770 1.00000 253 -1.7991 1.00000 254 -1.7946 1.00000 255 -1.7760 1.00000 256 -1.7619 1.00000 257 -1.7019 1.00000 258 -1.6985 1.00000 259 -1.6088 1.00000 260 -1.6008 1.00000 261 -1.5932 1.00000 262 -1.5754 1.00000 263 -1.5686 1.00000 264 -1.5537 1.00000 265 -1.5481 1.00000 266 -1.5070 1.00000 267 -1.4939 1.00000 268 -1.4166 1.00000 269 -1.4068 1.00000 270 -1.3934 1.00000 271 -1.3846 1.00000 272 -1.3807 1.00000 273 -1.3730 1.00000 274 -1.3319 1.00000 275 -1.3273 1.00000 276 -1.3113 1.00000 277 -1.3014 1.00000 278 -1.2956 1.00000 279 -1.2880 1.00000 280 -1.2838 1.00000 281 -1.2663 1.00000 282 -1.2486 1.00000 283 -1.2428 1.00000 284 -1.2180 1.00000 285 -1.1958 1.00000 286 -1.1833 1.00000 287 -1.1731 1.00000 288 -1.1433 1.00000 289 -1.1187 1.00000 290 -1.0946 1.00000 291 -1.0900 1.00000 292 -1.0461 1.00000 293 -1.0372 1.00000 294 -1.0292 1.00000 295 -1.0251 1.00000 296 -1.0139 1.00000 297 -0.9774 1.00000 298 -0.8715 1.00000 299 -0.8612 1.00000 300 -0.8317 1.00000 301 -0.8254 1.00000 302 -0.8124 1.00000 303 -0.8080 1.00000 304 -0.7809 1.00000 305 -0.7637 1.00000 306 -0.7391 1.00000 307 -0.7049 1.00000 308 -0.6919 1.00000 309 -0.6748 1.00000 310 -0.6451 1.00000 311 -0.6247 1.00000 312 -0.6222 1.00000 313 -0.5984 1.00000 314 -0.5732 1.00000 315 -0.5581 1.00000 316 -0.5525 1.00000 317 -0.5153 1.00000 318 -0.5035 1.00000 319 -0.4971 1.00000 320 -0.4857 1.00000 321 -0.4453 1.00000 322 -0.4331 1.00000 323 -0.4049 1.00000 324 -0.3992 1.00000 325 -0.3813 1.00000 326 -0.3775 1.00000 327 -0.3725 1.00000 328 -0.3588 1.00001 329 -0.3541 1.00001 330 -0.3286 1.00024 331 -0.3208 1.00052 332 -0.3120 1.00118 333 -0.3099 1.00142 334 -0.2916 1.00599 335 -0.2897 1.00678 336 -0.2370 1.02467 337 -0.1964 0.65212 338 -0.1798 0.37526 339 -0.1682 0.20171 340 -0.1584 0.09072 341 -0.1204 -0.03381 342 -0.1132 -0.02854 343 -0.1090 -0.02470 344 -0.1077 -0.02350 345 -0.1023 -0.01863 346 -0.0952 -0.01292 347 -0.0780 -0.00422 348 -0.0759 -0.00361 349 0.0522 -0.00000 350 0.0772 -0.00000 351 0.0812 -0.00000 352 0.1070 -0.00000 353 0.1232 -0.00000 354 0.1369 -0.00000 355 0.1516 -0.00000 356 0.1536 -0.00000 357 0.3726 -0.00000 358 0.4677 -0.00000 359 0.4804 -0.00000 360 0.4836 -0.00000 361 0.5688 -0.00000 362 0.6333 -0.00000 363 0.6554 -0.00000 364 0.6688 -0.00000 365 0.7723 -0.00000 366 1.3031 0.00000 367 1.4168 0.00000 368 1.4255 0.00000 369 1.5141 0.00000 370 1.5697 0.00000 371 1.6840 0.00000 372 1.7485 0.00000 373 1.7874 0.00000 374 1.7912 0.00000 375 1.8857 0.00000 376 2.0094 0.00000 377 2.1101 0.00000 378 2.1207 0.00000 379 2.2887 0.00000 380 2.3038 0.00000 381 2.7153 0.00000 382 2.7818 0.00000 383 2.8001 0.00000 384 2.8452 0.00000 385 3.0039 0.00000 386 3.0747 0.00000 387 3.3302 0.00000 388 3.3352 0.00000 389 3.3489 0.00000 390 3.3808 0.00000 391 3.5145 0.00000 392 3.8215 0.00000 393 3.8737 0.00000 394 3.9786 0.00000 395 4.0147 0.00000 396 4.0642 0.00000 397 4.1161 0.00000 398 4.1307 0.00000 399 4.2495 0.00000 400 4.2945 0.00000 401 4.8198 0.00000 402 4.9733 0.00000 403 5.0614 0.00000 404 5.0713 0.00000 405 5.2469 0.00000 406 5.2762 0.00000 407 5.3754 0.00000 408 5.4026 0.00000 409 5.4387 0.00000 410 5.4715 0.00000 411 5.5203 0.00000 412 5.6151 0.00000 413 5.7432 0.00000 414 5.7649 0.00000 415 5.8066 0.00000 416 5.8666 0.00000 417 5.9100 0.00000 418 5.9403 0.00000 419 5.9705 0.00000 420 5.9856 0.00000 421 6.0073 0.00000 422 6.0137 0.00000 423 6.0270 0.00000 424 6.0501 0.00000 425 6.1089 0.00000 426 6.1413 0.00000 427 6.1982 0.00000 428 6.3807 0.00000 429 6.4659 0.00000 430 6.5017 0.00000 431 6.5141 0.00000 432 6.5770 0.00000 433 6.6809 0.00000 434 6.7390 0.00000 435 6.7454 0.00000 436 6.7902 0.00000 437 6.8035 0.00000 438 6.8400 0.00000 439 6.8800 0.00000 440 6.9443 0.00000 441 6.9696 0.00000 442 7.0127 0.00000 443 7.0793 0.00000 444 7.1471 0.00000 445 7.2442 0.00000 446 7.4307 0.00000 447 7.8889 0.00000 448 8.0409 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.8985 1.00000 2 -21.3791 1.00000 3 -20.9502 1.00000 4 -20.8277 1.00000 5 -12.5812 1.00000 6 -9.5466 1.00000 7 -9.2457 1.00000 8 -9.0997 1.00000 9 -9.0965 1.00000 10 -9.0917 1.00000 11 -7.8225 1.00000 12 -7.7589 1.00000 13 -7.7505 1.00000 14 -7.5876 1.00000 15 -7.4040 1.00000 16 -7.3967 1.00000 17 -7.3946 1.00000 18 -7.2531 1.00000 19 -6.9365 1.00000 20 -6.9272 1.00000 21 -6.9258 1.00000 22 -6.9234 1.00000 23 -6.9173 1.00000 24 -6.9128 1.00000 25 -6.6823 1.00000 26 -6.6350 1.00000 27 -6.6317 1.00000 28 -6.6275 1.00000 29 -6.6241 1.00000 30 -6.6226 1.00000 31 -6.5754 1.00000 32 -6.5616 1.00000 33 -6.5603 1.00000 34 -6.5580 1.00000 35 -6.5544 1.00000 36 -6.5491 1.00000 37 -6.4996 1.00000 38 -6.4176 1.00000 39 -6.4155 1.00000 40 -6.4122 1.00000 41 -6.4074 1.00000 42 -6.4054 1.00000 43 -6.3734 1.00000 44 -6.3590 1.00000 45 -6.3551 1.00000 46 -6.3115 1.00000 47 -6.1221 1.00000 48 -6.1153 1.00000 49 -6.1131 1.00000 50 -6.1111 1.00000 51 -6.1063 1.00000 52 -6.1024 1.00000 53 -5.9935 1.00000 54 -5.9879 1.00000 55 -5.9811 1.00000 56 -5.9358 1.00000 57 -5.9197 1.00000 58 -5.9148 1.00000 59 -5.9131 1.00000 60 -5.9104 1.00000 61 -5.9019 1.00000 62 -5.7162 1.00000 63 -5.6395 1.00000 64 -5.6318 1.00000 65 -5.6165 1.00000 66 -5.6103 1.00000 67 -5.6099 1.00000 68 -5.6073 1.00000 69 -5.6036 1.00000 70 -5.6008 1.00000 71 -5.5945 1.00000 72 -5.5692 1.00000 73 -5.5664 1.00000 74 -5.5341 1.00000 75 -5.4763 1.00000 76 -5.4717 1.00000 77 -5.4665 1.00000 78 -5.4639 1.00000 79 -5.4629 1.00000 80 -5.4574 1.00000 81 -5.3538 1.00000 82 -5.3444 1.00000 83 -5.3368 1.00000 84 -5.1460 1.00000 85 -5.1391 1.00000 86 -5.1202 1.00000 87 -5.0872 1.00000 88 -5.0290 1.00000 89 -4.9945 1.00000 90 -4.9939 1.00000 91 -4.9916 1.00000 92 -4.9881 1.00000 93 -4.9810 1.00000 94 -4.9767 1.00000 95 -4.9737 1.00000 96 -4.9637 1.00000 97 -4.9497 1.00000 98 -4.9316 1.00000 99 -4.8586 1.00000 100 -4.8432 1.00000 101 -4.8423 1.00000 102 -4.7536 1.00000 103 -4.6976 1.00000 104 -4.6575 1.00000 105 -4.6525 1.00000 106 -4.6491 1.00000 107 -4.6434 1.00000 108 -4.6319 1.00000 109 -4.6269 1.00000 110 -4.5583 1.00000 111 -4.4978 1.00000 112 -4.4943 1.00000 113 -4.4476 1.00000 114 -4.3689 1.00000 115 -4.3655 1.00000 116 -4.3355 1.00000 117 -4.2830 1.00000 118 -4.2723 1.00000 119 -4.2680 1.00000 120 -4.2635 1.00000 121 -4.2631 1.00000 122 -4.2600 1.00000 123 -4.2577 1.00000 124 -4.2525 1.00000 125 -4.2487 1.00000 126 -4.2448 1.00000 127 -4.2410 1.00000 128 -4.2285 1.00000 129 -4.1312 1.00000 130 -3.9833 1.00000 131 -3.9706 1.00000 132 -3.9687 1.00000 133 -3.9426 1.00000 134 -3.9368 1.00000 135 -3.9344 1.00000 136 -3.9292 1.00000 137 -3.9179 1.00000 138 -3.9097 1.00000 139 -3.8822 1.00000 140 -3.8741 1.00000 141 -3.8032 1.00000 142 -3.7985 1.00000 143 -3.7856 1.00000 144 -3.7831 1.00000 145 -3.7787 1.00000 146 -3.7702 1.00000 147 -3.7198 1.00000 148 -3.6989 1.00000 149 -3.6967 1.00000 150 -3.6920 1.00000 151 -3.6888 1.00000 152 -3.6866 1.00000 153 -3.6845 1.00000 154 -3.6687 1.00000 155 -3.6559 1.00000 156 -3.6525 1.00000 157 -3.6180 1.00000 158 -3.6153 1.00000 159 -3.6113 1.00000 160 -3.6043 1.00000 161 -3.5976 1.00000 162 -3.5869 1.00000 163 -3.5499 1.00000 164 -3.5434 1.00000 165 -3.5240 1.00000 166 -3.4794 1.00000 167 -3.4722 1.00000 168 -3.4382 1.00000 169 -3.4084 1.00000 170 -3.4059 1.00000 171 -3.4009 1.00000 172 -3.3966 1.00000 173 -3.3942 1.00000 174 -3.3912 1.00000 175 -3.3870 1.00000 176 -3.3859 1.00000 177 -3.3725 1.00000 178 -3.3574 1.00000 179 -3.3498 1.00000 180 -3.3447 1.00000 181 -3.3107 1.00000 182 -3.3096 1.00000 183 -3.3031 1.00000 184 -3.2594 1.00000 185 -3.2531 1.00000 186 -3.2407 1.00000 187 -3.2242 1.00000 188 -3.2199 1.00000 189 -3.2052 1.00000 190 -3.1685 1.00000 191 -3.1571 1.00000 192 -3.0977 1.00000 193 -3.0846 1.00000 194 -3.0727 1.00000 195 -3.0683 1.00000 196 -3.0561 1.00000 197 -2.9898 1.00000 198 -2.9689 1.00000 199 -2.9584 1.00000 200 -2.9565 1.00000 201 -2.9491 1.00000 202 -2.9355 1.00000 203 -2.8919 1.00000 204 -2.8832 1.00000 205 -2.8578 1.00000 206 -2.8056 1.00000 207 -2.7813 1.00000 208 -2.7762 1.00000 209 -2.6931 1.00000 210 -2.6840 1.00000 211 -2.6602 1.00000 212 -2.6501 1.00000 213 -2.6070 1.00000 214 -2.4139 1.00000 215 -2.4021 1.00000 216 -2.3781 1.00000 217 -2.3309 1.00000 218 -2.3266 1.00000 219 -2.3208 1.00000 220 -2.3186 1.00000 221 -2.3152 1.00000 222 -2.3089 1.00000 223 -2.2869 1.00000 224 -2.2805 1.00000 225 -2.2750 1.00000 226 -2.2281 1.00000 227 -2.2204 1.00000 228 -2.2150 1.00000 229 -2.2051 1.00000 230 -2.1797 1.00000 231 -2.1783 1.00000 232 -2.1682 1.00000 233 -2.1637 1.00000 234 -2.1584 1.00000 235 -2.1484 1.00000 236 -2.1425 1.00000 237 -2.1337 1.00000 238 -2.1274 1.00000 239 -2.0540 1.00000 240 -2.0459 1.00000 241 -2.0404 1.00000 242 -2.0327 1.00000 243 -2.0287 1.00000 244 -2.0264 1.00000 245 -2.0111 1.00000 246 -1.9845 1.00000 247 -1.9238 1.00000 248 -1.9059 1.00000 249 -1.9047 1.00000 250 -1.8973 1.00000 251 -1.8926 1.00000 252 -1.8870 1.00000 253 -1.8770 1.00000 254 -1.8676 1.00000 255 -1.8471 1.00000 256 -1.8448 1.00000 257 -1.8283 1.00000 258 -1.8129 1.00000 259 -1.7995 1.00000 260 -1.7949 1.00000 261 -1.7885 1.00000 262 -1.5721 1.00000 263 -1.5554 1.00000 264 -1.5136 1.00000 265 -1.4576 1.00000 266 -1.4514 1.00000 267 -1.4446 1.00000 268 -1.4038 1.00000 269 -1.3970 1.00000 270 -1.3909 1.00000 271 -1.3883 1.00000 272 -1.3850 1.00000 273 -1.3609 1.00000 274 -1.2943 1.00000 275 -1.2900 1.00000 276 -1.2678 1.00000 277 -1.1872 1.00000 278 -1.1808 1.00000 279 -1.1754 1.00000 280 -1.1697 1.00000 281 -1.1663 1.00000 282 -1.1654 1.00000 283 -1.1519 1.00000 284 -1.1455 1.00000 285 -1.1179 1.00000 286 -1.0596 1.00000 287 -1.0459 1.00000 288 -1.0317 1.00000 289 -1.0229 1.00000 290 -1.0188 1.00000 291 -1.0168 1.00000 292 -1.0118 1.00000 293 -1.0054 1.00000 294 -1.0018 1.00000 295 -0.9970 1.00000 296 -0.9926 1.00000 297 -0.9728 1.00000 298 -0.9651 1.00000 299 -0.9638 1.00000 300 -0.9552 1.00000 301 -0.9096 1.00000 302 -0.9037 1.00000 303 -0.8734 1.00000 304 -0.7941 1.00000 305 -0.7294 1.00000 306 -0.7262 1.00000 307 -0.7134 1.00000 308 -0.7056 1.00000 309 -0.7011 1.00000 310 -0.6598 1.00000 311 -0.6067 1.00000 312 -0.6033 1.00000 313 -0.5962 1.00000 314 -0.5359 1.00000 315 -0.5292 1.00000 316 -0.5210 1.00000 317 -0.5177 1.00000 318 -0.5147 1.00000 319 -0.4985 1.00000 320 -0.4892 1.00000 321 -0.4829 1.00000 322 -0.4740 1.00000 323 -0.4329 1.00000 324 -0.4253 1.00000 325 -0.4187 1.00000 326 -0.4168 1.00000 327 -0.4097 1.00000 328 -0.4023 1.00000 329 -0.3847 1.00000 330 -0.3775 1.00000 331 -0.3700 1.00000 332 -0.3648 1.00000 333 -0.3628 1.00000 334 -0.3573 1.00001 335 -0.3538 1.00001 336 -0.3500 1.00002 337 -0.3474 1.00003 338 -0.3454 1.00004 339 -0.3407 1.00006 340 -0.3217 1.00048 341 -0.3114 1.00125 342 -0.3069 1.00184 343 -0.1891 0.53080 344 -0.0860 -0.00738 345 -0.0760 -0.00364 346 -0.0729 -0.00284 347 -0.0682 -0.00195 348 -0.0617 -0.00111 349 -0.0430 -0.00018 350 -0.0248 -0.00002 351 -0.0205 -0.00001 352 0.0113 -0.00000 353 0.2506 -0.00000 354 0.2533 -0.00000 355 0.2672 -0.00000 356 0.2705 -0.00000 357 0.2732 -0.00000 358 0.2791 -0.00000 359 0.4790 -0.00000 360 0.4854 -0.00000 361 0.4943 -0.00000 362 0.4972 -0.00000 363 0.5015 -0.00000 364 0.5034 -0.00000 365 0.6045 -0.00000 366 0.6190 -0.00000 367 0.6886 -0.00000 368 1.0280 -0.00000 369 1.0407 -0.00000 370 1.1561 0.00000 371 1.4877 0.00000 372 1.5230 0.00000 373 1.5455 0.00000 374 1.5496 0.00000 375 1.5599 0.00000 376 1.7056 0.00000 377 2.5445 0.00000 378 2.5890 0.00000 379 2.6483 0.00000 380 2.6964 0.00000 381 2.7170 0.00000 382 2.8500 0.00000 383 3.0986 0.00000 384 3.1075 0.00000 385 3.1126 0.00000 386 3.4228 0.00000 387 3.5767 0.00000 388 3.5846 0.00000 389 3.5970 0.00000 390 3.7907 0.00000 391 3.8244 0.00000 392 3.8362 0.00000 393 3.8555 0.00000 394 3.8751 0.00000 395 3.9659 0.00000 396 4.0437 0.00000 397 4.0541 0.00000 398 4.0756 0.00000 399 4.4482 0.00000 400 4.4558 0.00000 401 4.4766 0.00000 402 4.6947 0.00000 403 4.7475 0.00000 404 4.7611 0.00000 405 4.7846 0.00000 406 5.0377 0.00000 407 5.3019 0.00000 408 5.3686 0.00000 409 5.4146 0.00000 410 5.4816 0.00000 411 5.5331 0.00000 412 5.6634 0.00000 413 5.7308 0.00000 414 5.7800 0.00000 415 5.7994 0.00000 416 5.8331 0.00000 417 5.8712 0.00000 418 5.9233 0.00000 419 5.9556 0.00000 420 6.0026 0.00000 421 6.0400 0.00000 422 6.0900 0.00000 423 6.1683 0.00000 424 6.2917 0.00000 425 6.3139 0.00000 426 6.3423 0.00000 427 6.4051 0.00000 428 6.4415 0.00000 429 6.4811 0.00000 430 6.5074 0.00000 431 6.5299 0.00000 432 6.5712 0.00000 433 6.6398 0.00000 434 6.6593 0.00000 435 6.6716 0.00000 436 6.7128 0.00000 437 6.8515 0.00000 438 6.9209 0.00000 439 6.9771 0.00000 440 7.0360 0.00000 441 7.2329 0.00000 442 7.5887 0.00000 443 7.6102 0.00000 444 7.6448 0.00000 445 7.7517 0.00000 446 7.7909 0.00000 447 7.9499 0.00000 448 9.1416 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -6.686 0.000 0.000 -0.012 0.000 -6.783 0.000 0.000 0.000 -6.570 -0.001 -0.001 -0.011 0.000 -6.670 -0.001 0.000 -0.001 -6.563 0.000 0.001 0.000 -0.001 -6.664 -0.012 -0.001 0.000 -6.573 0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.686 0.000 -0.011 0.001 -6.783 0.000 0.000 -0.012 0.000 -6.864 0.000 0.000 0.000 -6.670 -0.001 -0.001 -0.011 0.000 -6.755 -0.001 0.000 -0.001 -6.664 0.000 0.001 0.000 -0.001 -6.748 -0.012 -0.001 0.000 -6.673 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.783 0.000 -0.011 0.001 0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.052 -0.000 0.001 0.000 0.000 -0.052 0.000 -0.002 -0.000 0.000 0.001 0.000 -0.001 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.001 -0.000 0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.686 0.000 0.000 -0.012 0.000 -6.783 0.000 0.000 0.000 -6.570 -0.001 -0.001 -0.011 0.000 -6.670 -0.001 0.000 -0.001 -6.563 0.000 0.001 0.000 -0.001 -6.664 -0.012 -0.001 0.000 -6.573 0.000 -0.012 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.686 0.000 -0.011 0.001 -6.783 0.000 0.000 -0.012 0.000 -6.864 0.000 0.000 0.000 -6.670 -0.001 -0.001 -0.011 0.000 -6.755 -0.001 0.000 -0.001 -6.664 0.000 0.001 0.000 -0.001 -6.748 -0.012 -0.001 0.000 -6.673 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.783 0.000 -0.011 0.001 0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.052 -0.000 0.001 0.000 0.000 -0.052 0.000 -0.002 -0.000 0.000 0.001 0.000 -0.001 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 0.001 0.000 0.001 -0.000 0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.175 -0.001 0.003 -0.232 0.001 -2.139 0.000 -0.002 0.049 -0.001 -0.001 0.001 -0.001 -0.000 -0.051 0.000 -0.001 4.055 -0.019 -0.007 -0.232 0.000 -2.254 0.012 0.004 0.058 -0.003 0.001 -0.270 -0.000 -0.001 0.016 0.003 -0.019 4.364 0.006 -0.002 -0.002 0.012 -2.788 -0.004 0.001 0.841 -0.137 -0.001 -0.331 0.000 -0.000 -0.232 -0.007 0.006 4.011 -0.002 0.057 0.004 -0.004 -2.226 0.001 0.001 -0.000 -0.000 -0.001 -0.271 0.000 0.001 -0.232 -0.002 -0.002 3.184 -0.001 0.049 0.001 0.001 -2.146 -0.002 0.001 -0.051 -0.001 -0.000 0.003 -2.139 0.000 -0.002 0.057 -0.001 2.736 -0.000 0.001 0.075 0.000 0.000 -0.000 0.000 0.000 0.051 -0.000 0.000 -2.254 0.012 0.004 0.049 -0.000 2.284 -0.007 -0.003 0.074 0.002 -0.001 0.257 0.000 0.001 -0.018 -0.002 0.012 -2.788 -0.004 0.001 0.001 -0.007 2.986 0.003 -0.001 -0.731 0.096 0.001 0.386 -0.000 -0.000 0.049 0.004 -0.004 -2.226 0.001 0.075 -0.003 0.003 2.265 -0.001 -0.001 -0.000 0.000 0.000 0.258 -0.000 -0.001 0.058 0.001 0.001 -2.146 0.000 0.074 -0.001 -0.001 2.741 0.000 0.000 0.051 0.001 0.000 -0.003 -0.001 -0.003 0.841 0.001 -0.002 0.000 0.002 -0.731 -0.001 0.000 2.328 -0.473 -0.000 0.193 -0.000 0.000 0.001 0.001 -0.137 -0.000 0.001 -0.000 -0.001 0.096 -0.000 0.000 -0.473 0.119 -0.000 -0.069 -0.000 0.000 -0.001 -0.270 -0.001 -0.000 -0.051 0.000 0.257 0.001 0.000 0.051 -0.000 -0.000 0.281 0.000 0.000 -0.014 -0.000 -0.000 -0.331 -0.001 -0.001 0.000 0.000 0.386 0.000 0.001 0.193 -0.069 0.000 0.155 0.000 -0.000 -0.051 -0.001 0.000 -0.271 -0.000 0.051 0.001 -0.000 0.258 0.000 -0.000 -0.000 0.000 0.000 0.281 -0.000 0.000 0.016 -0.000 0.000 0.003 -0.000 -0.018 -0.000 -0.000 -0.003 0.000 0.000 -0.014 -0.000 -0.000 0.001 0.000 0.000 0.008 0.000 0.000 0.000 -0.000 -0.021 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000 0.003 0.000 -0.000 0.016 0.000 -0.003 -0.000 -0.000 -0.018 0.000 0.000 0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.88815 E6 (eV) : -20.0426 E8 (eV) : -17.8455 % 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 393244.33709392927.92797************ -266.10706 -179.10313 172.05331 Hartree403510.92095403257.65578************ -224.38605 -132.96118 116.07634 E(xc) -2991.93826 -2992.03735 -3010.33581 -0.19358 -0.27824 0.19147 Local ************************815426.24627 490.21792 312.93759 -278.79804 n-local 307.50282 304.01951 250.63961 -0.01884 0.63231 2.12550 augment 3337.73432 3339.01505 3447.24677 0.08190 -0.53913 -0.63487 Kinetic 9872.50152 9872.28656 10145.16623 2.30293 0.56308 -9.15456 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.85146 -39.79553 -26.91817 0.02321 0.01302 -0.00750 ------------------------------------------------------------------------------------- Total -64.90263 -63.40375 0.19196 1.92042 1.26433 1.85166 in kB -33.62327 -32.84676 0.09944 0.99489 0.65499 0.95926 external pressure = -22.12 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 ----------------------------------------------------------------------------------------------- -.356E+00 -.336E+00 0.288E+04 0.346E+00 0.330E+00 -.288E+04 0.752E-02 0.539E-02 -.114E+01 0.327E-03 0.428E-03 0.355E-03 -.431E-01 -.115E+00 0.288E+04 0.352E-01 0.128E+00 -.288E+04 0.121E-01 -.497E-02 -.107E+01 0.649E-03 0.466E-03 0.382E-03 0.466E+00 -.458E+00 0.288E+04 -.452E+00 0.447E+00 -.288E+04 -.807E-02 0.153E-01 -.110E+01 0.474E-03 0.138E-03 0.828E-04 0.629E+00 0.263E+00 0.288E+04 -.631E+00 -.237E+00 -.288E+04 0.458E-02 -.204E-01 -.111E+01 0.211E-03 0.499E-03 0.216E-03 -.615E+00 -.262E+00 0.288E+04 0.586E+00 0.240E+00 -.288E+04 0.253E-01 0.221E-01 -.112E+01 0.807E-04 -.343E-04 0.350E-03 0.503E-01 0.126E+01 0.288E+04 -.446E-01 -.119E+01 -.288E+04 -.320E-02 -.558E-01 -.112E+01 -.149E-03 0.561E-04 0.505E-03 0.415E+00 -.106E+00 0.288E+04 -.358E+00 0.804E-01 -.288E+04 -.486E-01 0.278E-01 -.112E+01 0.111E-03 -.320E-03 0.359E-03 -.109E+00 0.145E+00 0.288E+04 0.854E-01 -.133E+00 -.288E+04 0.197E-01 -.459E-03 -.112E+01 0.425E-03 -.386E-05 0.395E-03 -.154E+00 0.360E+00 0.288E+04 0.175E+00 -.340E+00 -.288E+04 -.176E-01 -.134E-01 -.111E+01 -.681E-03 0.408E-03 0.478E-03 -.457E+00 -.557E+00 0.288E+04 0.449E+00 0.537E+00 -.288E+04 0.493E-02 0.253E-01 -.110E+01 -.480E-03 0.281E-03 0.321E-03 -.415E+00 -.305E-01 0.288E+04 0.414E+00 0.308E-01 -.288E+04 -.369E-02 0.455E-02 -.107E+01 -.179E-03 0.377E-03 0.628E-03 0.365E+00 -.441E+00 0.288E+04 -.356E+00 0.460E+00 -.288E+04 -.450E-02 -.149E-01 -.102E+01 -.320E-03 -.632E-05 0.198E-04 0.139E+00 0.683E+00 0.288E+04 -.109E+00 -.678E+00 -.288E+04 -.219E-01 0.248E-02 -.114E+01 -.421E-03 -.391E-03 0.670E-03 0.486E+00 -.842E-01 0.288E+04 -.462E+00 0.101E+00 -.288E+04 -.174E-01 -.121E-01 -.111E+01 -.593E-04 -.866E-03 0.179E-03 -.937E-01 0.275E+00 0.288E+04 0.832E-01 -.262E+00 -.288E+04 0.970E-02 -.104E-01 -.107E+01 0.145E-03 -.437E-03 0.516E-03 -.213E+00 -.307E+00 0.288E+04 0.182E+00 0.307E+00 -.288E+04 0.319E-01 -.275E-02 -.110E+01 -.132E-03 -.594E-03 0.200E-03 -.159E+00 -.102E+01 0.107E+04 0.174E+00 0.104E+01 -.107E+04 -.137E-01 -.219E-01 -.356E+00 -.555E-04 0.512E-03 0.141E-02 -.218E+01 0.476E-02 0.107E+04 0.219E+01 0.737E-02 -.107E+04 -.127E-01 -.231E-01 -.378E+00 0.215E-03 -.124E-03 0.173E-02 -.191E+01 -.200E+01 0.107E+04 0.189E+01 0.205E+01 -.107E+04 0.151E-01 -.351E-01 -.351E+00 0.669E-03 0.408E-03 0.144E-02 0.197E+01 0.387E+00 0.107E+04 -.194E+01 -.370E+00 -.107E+04 -.268E-01 -.213E-01 -.346E+00 -.372E-03 -.106E-03 0.161E-02 0.458E-01 0.709E+00 0.107E+04 -.539E-01 -.696E+00 -.107E+04 0.566E-02 -.169E-01 -.325E+00 0.424E-03 0.160E-03 0.110E-02 0.192E+01 0.249E+01 0.107E+04 -.190E+01 -.247E+01 -.107E+04 -.123E-01 -.205E-01 -.345E+00 0.133E-03 -.491E-03 0.129E-02 0.412E+00 -.140E+01 0.107E+04 -.407E+00 0.142E+01 -.107E+04 -.196E-02 -.192E-01 -.340E+00 0.373E-03 0.455E-03 0.148E-02 -.421E+00 0.146E+01 0.107E+04 0.457E+00 -.147E+01 -.107E+04 -.321E-01 -.449E-03 -.349E+00 -.962E-04 -.692E-04 0.177E-02 -.160E+01 -.262E+00 0.108E+04 0.154E+01 0.313E+00 -.108E+04 0.327E-01 -.398E-01 -.364E+00 0.393E-03 -.609E-03 0.162E-02 0.420E-01 -.437E+01 0.107E+04 -.407E-01 0.437E+01 -.107E+04 -.261E-01 -.182E-01 -.288E+00 0.102E-03 0.437E-03 0.167E-02 0.196E+01 0.999E+00 0.107E+04 -.197E+01 -.100E+01 -.107E+04 0.900E-02 0.523E-02 -.289E+00 -.236E-03 -.617E-03 0.154E-02 0.211E+01 -.338E+01 0.107E+04 -.209E+01 0.337E+01 -.107E+04 0.164E-02 -.107E-01 -.290E+00 -.715E-03 0.537E-03 0.165E-02 -.199E+01 0.270E+01 0.108E+04 0.198E+01 -.269E+01 -.107E+04 -.301E-03 -.165E-01 -.382E+00 -.148E-03 -.468E-03 0.180E-02 -.200E+00 0.136E+01 0.107E+04 0.194E+00 -.138E+01 -.107E+04 0.120E-02 0.171E-02 -.377E+00 -.346E-03 0.275E-03 0.144E-02 0.533E+00 0.382E+01 0.108E+04 -.579E+00 -.380E+01 -.107E+04 0.332E-01 -.209E-01 -.342E+00 0.111E-03 -.880E-03 0.130E-02 -.184E+00 -.671E-01 0.107E+04 0.200E+00 -.321E-01 -.107E+04 -.131E-01 0.483E-01 -.385E+00 -.450E-03 0.582E-03 0.184E-02 0.130E+02 0.177E+02 -.749E+03 -.130E+02 -.176E+02 0.749E+03 -.489E-01 -.799E-01 0.348E+00 -.357E-04 -.339E-03 0.178E-02 0.179E+02 -.204E+01 -.751E+03 -.178E+02 0.207E+01 0.751E+03 -.147E+00 -.556E-01 0.266E+00 -.424E-03 0.407E-05 0.218E-02 0.737E+01 0.912E+01 -.762E+03 -.740E+01 -.909E+01 0.762E+03 -.690E-02 -.418E-01 0.513E+00 -.349E-03 -.881E-04 0.188E-02 -.103E+01 -.296E+01 -.760E+03 0.101E+01 0.290E+01 0.759E+03 0.210E-02 0.600E-01 0.520E+00 -.469E-04 -.121E-03 0.186E-02 0.466E+01 0.141E+02 -.763E+03 -.463E+01 -.141E+02 0.763E+03 -.212E-01 -.137E-01 0.472E+00 0.297E-03 -.615E-04 0.115E-02 -.531E+01 -.762E+01 -.769E+03 0.529E+01 0.760E+01 0.769E+03 0.282E-01 0.102E-01 0.487E+00 0.304E-03 0.361E-04 0.138E-02 0.270E+01 0.364E+01 -.770E+03 -.271E+01 -.365E+01 0.770E+03 0.150E-01 0.640E-02 0.492E+00 -.585E-05 0.117E-03 0.141E-02 0.715E+01 -.487E+01 -.764E+03 -.712E+01 0.489E+01 0.764E+03 -.321E-01 -.337E-02 0.451E+00 -.856E-04 0.256E-03 0.157E-02 -.167E+02 -.780E+01 -.741E+03 0.166E+02 0.775E+01 0.741E+03 0.585E-01 0.391E-01 0.521E+00 0.447E-03 -.280E-03 0.193E-02 -.715E+01 0.156E+02 -.737E+03 0.719E+01 -.155E+02 0.736E+03 0.108E-02 -.808E-01 0.547E+00 0.374E-03 -.516E-03 0.172E-02 -.128E+00 -.717E+01 -.739E+03 -.325E-01 0.730E+01 0.739E+03 0.143E+00 -.109E+00 0.181E+00 0.214E-04 -.148E-03 0.227E-02 -.128E+02 0.631E+01 -.760E+03 0.128E+02 -.631E+01 0.760E+03 0.227E-01 0.139E-01 0.480E+00 0.118E-04 -.296E-03 0.188E-02 -.670E+01 -.187E+02 -.753E+03 0.668E+01 0.186E+02 0.753E+03 0.362E-01 0.662E-01 0.458E+00 0.873E-04 0.338E-03 0.190E-02 -.391E+01 -.270E+01 -.768E+03 0.386E+01 0.271E+01 0.768E+03 0.510E-01 -.325E-02 0.522E+00 -.335E-03 0.359E-03 0.188E-02 0.484E+01 -.200E+02 -.765E+03 -.481E+01 0.196E+02 0.765E+03 -.197E-01 0.311E+00 0.151E+00 -.302E-03 0.536E-03 0.213E-02 -.355E+01 0.756E+01 -.759E+03 0.359E+01 -.752E+01 0.758E+03 -.385E-01 -.452E-01 0.559E+00 0.435E-04 0.206E-03 0.158E-02 0.274E+02 0.640E+02 -.243E+04 -.271E+02 -.645E+02 0.243E+04 -.347E+00 0.378E+00 0.115E+01 0.341E-04 0.435E-05 0.826E-03 0.348E+02 0.605E+02 -.260E+04 -.348E+02 -.605E+02 0.260E+04 0.838E-02 0.105E+00 0.104E+01 -.142E-05 0.248E-03 0.574E-03 0.776E+02 0.552E+02 -.254E+04 -.779E+02 -.558E+02 0.254E+04 0.301E+00 0.555E+00 0.135E+01 -.184E-03 0.113E-03 0.731E-03 -.296E+01 0.818E+02 -.256E+04 0.296E+01 -.818E+02 0.256E+04 -.125E-01 0.939E-02 0.760E+00 0.374E-03 0.886E-04 0.444E-03 0.334E+02 -.779E+02 -.242E+04 -.331E+02 0.783E+02 0.242E+04 -.382E+00 -.581E+00 0.191E+01 -.152E-03 0.317E-04 0.808E-03 0.189E+02 -.262E+02 -.260E+04 -.190E+02 0.265E+02 0.260E+04 0.148E+00 -.307E+00 0.101E+01 0.181E-03 0.121E-03 0.489E-03 0.542E+02 -.185E+02 -.258E+04 -.548E+02 0.186E+02 0.258E+04 0.582E+00 -.643E-01 0.136E+01 0.445E-04 -.184E-03 0.593E-03 0.855E+01 0.596E+01 -.263E+04 -.859E+01 -.594E+01 0.263E+04 0.407E-01 -.135E-01 0.981E+00 0.265E-03 -.106E-03 0.439E-03 0.657E+01 0.106E+02 -.263E+04 -.657E+01 -.107E+02 0.263E+04 0.555E-02 0.476E-01 0.985E+00 -.378E-03 0.235E-03 0.485E-03 -.211E+02 0.132E+02 -.261E+04 0.210E+02 -.132E+02 0.261E+04 0.627E-01 0.267E-01 0.100E+01 -.880E-04 -.110E-03 0.501E-03 -.382E+02 0.245E+02 -.261E+04 0.382E+02 -.245E+02 0.261E+04 -.261E-01 0.386E-03 0.935E+00 0.502E-05 0.919E-04 0.351E-03 -.882E+02 0.241E+02 -.249E+04 0.881E+02 -.242E+02 0.249E+04 0.749E-01 0.180E+00 0.271E+00 0.239E-03 -.221E-03 0.602E-03 -.198E+02 -.395E+02 -.262E+04 0.197E+02 0.395E+02 0.262E+04 0.201E-01 0.491E-01 0.983E+00 -.135E-03 -.913E-05 0.569E-03 -.421E+02 -.869E+02 -.246E+04 0.426E+02 0.866E+02 0.246E+04 -.474E+00 0.201E+00 -.194E+00 -.581E-04 -.147E-03 0.858E-03 -.812E+01 -.671E+02 -.259E+04 0.831E+01 0.673E+02 0.259E+04 -.190E+00 -.220E+00 0.916E+00 -.310E-03 0.209E-03 0.632E-03 -.541E+02 -.355E+02 -.259E+04 0.541E+02 0.355E+02 0.259E+04 -.157E-01 -.275E-02 0.982E+00 0.174E-03 -.365E-03 0.572E-03 -.116E+02 0.317E+02 -.226E+03 0.110E+02 -.325E+02 0.218E+03 0.812E+00 0.539E+00 0.760E+01 -.215E-06 0.202E-04 -.489E-04 -.176E+02 -.207E+02 -.239E+03 0.178E+02 0.208E+02 0.235E+03 -.490E-01 0.139E+00 0.505E+01 -.781E-05 -.263E-04 -.312E-04 0.622E+00 0.250E+02 -.308E+03 0.153E+01 -.281E+02 0.309E+03 -.315E+01 0.369E+01 -.139E+01 0.160E-04 -.394E-05 -.658E-04 -.224E+02 -.897E+02 -.340E+03 0.264E+02 0.973E+02 0.343E+03 -.402E+01 -.692E+01 -.285E+01 0.844E-05 -.396E-04 -.922E-04 -.156E+03 -.278E+03 -.176E+04 0.172E+03 0.313E+03 0.177E+04 -.160E+02 -.344E+02 -.140E+02 -.519E-04 -.187E-03 -.432E-03 0.185E+03 -.622E+02 -.188E+04 -.224E+03 0.490E+02 0.187E+04 0.401E+02 0.127E+02 0.956E+01 0.125E-03 -.990E-04 -.471E-03 -.209E+03 0.220E+03 -.177E+04 0.236E+03 -.240E+03 0.180E+04 -.286E+02 0.197E+02 -.250E+02 -.708E-04 0.146E-03 -.485E-03 0.256E+03 0.133E+03 -.175E+04 -.298E+03 -.145E+03 0.173E+04 0.416E+02 0.101E+02 0.130E+02 0.111E-03 0.385E-04 -.437E-03 -.486E+02 0.455E+02 -.193E+04 0.450E+02 -.442E+02 0.194E+04 0.560E+01 -.125E+01 -.169E+02 0.922E-05 -.473E-05 -.475E-03 ----------------------------------------------------------------------------------------------- -.361E+02 -.453E+01 0.255E+02 -.540E-12 -.256E-12 -.164E-10 0.361E+02 0.453E+01 -.256E+02 0.151E-03 -.152E-03 0.658E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95709 6.34437 0.06656 -0.002084 -0.000135 -0.109675 9.57146 8.74531 0.06652 0.004836 0.008238 -0.108757 8.18605 6.34451 0.06836 0.006912 0.004688 -0.075039 6.80004 8.74549 0.06830 0.002539 0.006054 -0.074940 12.34234 3.94366 0.06649 -0.004417 0.000155 -0.107633 10.95730 1.54443 0.06594 0.002367 0.011748 -0.112037 9.57227 3.94380 0.06669 0.008448 0.002342 -0.102376 2.64159 1.54374 0.06572 -0.003335 0.011056 -0.128535 15.11467 8.74545 0.06821 0.003383 0.006845 -0.071519 13.72820 6.34442 0.06795 -0.004534 0.005531 -0.088394 12.34256 8.74482 0.06788 -0.004183 0.005238 -0.089853 5.41393 6.34465 0.06705 0.004387 0.003208 -0.088717 8.18596 1.54374 0.06660 0.007036 0.007623 -0.103993 6.80020 3.94374 0.06849 0.006137 0.003739 -0.069152 5.41343 1.54348 0.06808 -0.000776 0.002838 -0.085997 4.02731 3.94336 0.06801 -0.000126 -0.003172 -0.086136 12.34288 7.14432 2.35026 0.000343 -0.005575 0.029543 10.95706 4.74319 2.35021 -0.002402 -0.011115 0.029069 9.57081 7.14590 2.34942 -0.010922 0.007346 0.032141 13.73148 4.74445 2.35047 0.008901 -0.003918 0.009772 10.95670 9.54422 2.35100 -0.002030 -0.003605 0.043169 4.02961 2.34400 2.35112 0.007837 -0.004986 0.030148 8.18607 9.54446 2.34841 0.002749 0.005021 0.002088 12.34370 2.34291 2.34874 0.003816 -0.014861 0.019718 8.18195 4.74509 2.35368 -0.024484 0.009890 0.070716 6.79699 7.14121 2.35516 -0.024589 -0.019385 0.095547 5.41315 4.74478 2.35574 -0.002911 0.000647 0.071850 15.11648 7.14145 2.35396 0.018592 -0.016155 0.072311 9.57060 2.34367 2.35069 -0.003201 -0.004528 0.028534 13.72794 9.54343 2.35026 -0.005706 -0.015239 0.032428 6.79764 2.34397 2.35154 -0.013085 -0.001937 0.046092 16.50070 9.54069 2.35274 0.002060 -0.050157 0.071561 5.41721 3.13885 4.61261 -0.000935 -0.014123 0.019572 4.02936 5.53773 4.61183 -0.040982 -0.017478 -0.006727 2.64048 3.13733 4.59726 -0.036047 -0.010962 0.016564 12.33940 5.53224 4.59635 -0.012458 -0.003690 0.043829 6.80080 0.73822 4.60053 0.009036 0.007622 0.059626 10.95382 7.93485 4.60060 -0.000479 -0.008960 0.054664 4.02473 0.73672 4.59873 -0.001666 -0.000576 0.053446 13.72593 7.93915 4.59981 0.004892 0.009727 0.067873 9.56866 5.53273 4.60118 0.004205 -0.015958 0.075437 8.18419 3.14140 4.60476 0.034690 -0.007913 0.060535 6.79287 5.53960 4.62397 -0.017175 0.019448 0.102051 10.95404 3.13463 4.60303 -0.018803 0.018559 0.097034 8.18326 7.93758 4.60007 0.011592 0.006999 0.073964 1.25098 0.73670 4.59712 -0.000696 -0.002949 0.050170 5.41285 7.92544 4.62162 0.008366 -0.072160 0.206056 9.57153 0.74006 4.59599 0.000540 -0.006608 0.063292 6.81159 3.91052 6.91778 -0.028059 -0.040753 -0.098403 5.40946 1.51776 6.90054 0.017103 0.035272 0.008441 4.01091 3.90625 6.89080 -0.017598 -0.093107 -0.156898 8.18272 1.52394 6.90905 -0.014461 0.019259 0.005206 5.39847 6.32695 6.94095 -0.060045 -0.182815 0.048035 15.10039 8.74596 6.89375 0.007211 0.000222 0.012585 13.69960 6.33333 6.88588 -0.028248 -0.011180 -0.069405 12.33388 8.73053 6.90215 0.002420 0.016213 -0.015080 2.63675 1.52305 6.90001 0.009675 0.013721 0.003090 12.33445 3.92433 6.90105 -0.008531 -0.001107 0.009740 10.95563 1.52736 6.90558 -0.019802 0.014173 -0.013266 9.57300 3.92242 6.92705 -0.010329 0.025987 -0.024953 9.56838 8.72674 6.90261 -0.007235 0.001678 -0.021628 8.20341 6.33171 6.90766 -0.050770 -0.103001 0.195819 6.80718 8.73925 6.90062 -0.012563 -0.008290 0.012461 10.95325 6.32694 6.90543 -0.009652 -0.011025 -0.015882 8.79404 3.24588 9.24015 0.190936 -0.248215 -0.625511 8.34805 5.59816 9.02902 0.058622 0.241940 1.342276 5.70025 5.14273 9.43503 -0.995880 0.537749 -0.335210 5.48012 6.67460 9.44424 -0.062080 0.718986 0.346613 8.36802 5.66328 10.10804 0.337528 0.883752 -1.456859 5.00953 5.89353 9.11615 0.979357 -0.449864 -0.034895 8.92006 3.28608 10.22004 -1.182238 0.109215 0.560016 6.47620 4.20983 10.19969 -1.051179 -1.326055 -0.495416 7.79536 4.36725 10.79878 2.030178 0.008829 0.599803 ----------------------------------------------------------------------------------- total drift: 0.000200 -0.000477 -0.002712 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3766047566 eV energy without entropy= -455.3765886283 energy(sigma->0) = -455.37659938 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.375 0.215 7.203 7.794 4 0.375 0.215 7.203 7.794 5 0.375 0.215 7.205 7.795 6 0.376 0.215 7.206 7.796 7 0.376 0.215 7.205 7.795 8 0.375 0.215 7.204 7.794 9 0.376 0.215 7.203 7.794 10 0.375 0.215 7.203 7.794 11 0.376 0.216 7.202 7.794 12 0.377 0.214 7.203 7.794 13 0.376 0.215 7.203 7.794 14 0.376 0.215 7.203 7.794 15 0.376 0.216 7.202 7.794 16 0.375 0.215 7.203 7.794 17 0.367 0.276 7.197 7.840 18 0.367 0.275 7.196 7.838 19 0.366 0.275 7.199 7.840 20 0.366 0.275 7.201 7.842 21 0.367 0.276 7.198 7.840 22 0.366 0.275 7.198 7.840 23 0.366 0.275 7.200 7.841 24 0.366 0.275 7.197 7.838 25 0.365 0.274 7.201 7.840 26 0.366 0.275 7.197 7.838 27 0.366 0.274 7.199 7.839 28 0.366 0.275 7.198 7.839 29 0.366 0.275 7.196 7.837 30 0.367 0.276 7.198 7.840 31 0.366 0.275 7.198 7.839 32 0.366 0.274 7.201 7.841 33 0.365 0.273 7.198 7.836 34 0.366 0.273 7.200 7.839 35 0.366 0.274 7.198 7.838 36 0.366 0.274 7.197 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.198 7.837 41 0.365 0.272 7.200 7.838 42 0.365 0.272 7.199 7.836 43 0.366 0.273 7.197 7.836 44 0.365 0.273 7.200 7.839 45 0.366 0.272 7.202 7.840 46 0.366 0.273 7.198 7.837 47 0.367 0.275 7.191 7.832 48 0.366 0.273 7.199 7.838 49 0.371 0.212 7.218 7.801 50 0.376 0.215 7.202 7.793 51 0.373 0.210 7.217 7.800 52 0.377 0.217 7.202 7.796 53 0.358 0.240 7.166 7.764 54 0.375 0.214 7.209 7.797 55 0.373 0.212 7.212 7.797 56 0.376 0.215 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.202 7.793 59 0.376 0.215 7.202 7.792 60 0.378 0.219 7.209 7.806 61 0.376 0.216 7.200 7.793 62 0.381 0.223 7.212 7.817 63 0.375 0.214 7.207 7.796 64 0.376 0.216 7.201 7.793 65 1.153 0.650 0.345 2.147 66 1.035 0.547 0.266 1.848 67 1.085 0.763 0.318 2.167 68 1.189 0.650 0.363 2.202 69 0.151 0.633 0.000 0.784 70 0.149 0.634 0.000 0.783 71 0.152 0.630 0.000 0.781 72 0.151 0.637 0.000 0.788 73 0.516 0.678 0.105 1.299 -------------------------------------------------- tot 29.29 21.50 462.26 513.05 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 -0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5782.026 User time (sec): 4472.537 System time (sec): 1309.488 Elapsed time (sec): 5786.523 Maximum memory used (kb): 221708. Average memory used (kb): N/A Minor page faults: 217041 Major page faults: 0 Voluntary context switches: 3557