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 2024.09.19 15:05:11 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 2 2.77 7 2.77 4 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.81 9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.81 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.81 27 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77 28 2.78 10 2.80 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 24 2.77 17 2.77 44 2.77 20 2.78 19 2.78 25 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.78 18 2.78 16 2.79 10 2.80 5 2.80 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 27 2.77 20 2.77 23 2.77 24 2.77 15 2.80 16 2.80 8 2.81 23 0.242 0.994 0.081- 39 2.76 46 2.77 19 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78 26 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 44 2.77 20 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 42 2.76 26 2.76 27 2.77 31 2.77 19 2.77 18 2.78 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 47 2.78 23 2.78 12 2.81 3 2.81 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.81 16 2.81 28 0.992 0.744 0.081- 40 2.76 26 2.76 34 2.76 32 2.76 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.81 10 2.81 29 0.741 0.244 0.081- 48 2.76 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 7 2.80 6 2.80 30 0.741 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 9 2.80 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.80 6 2.82 33 0.326 0.327 0.159- 31 2.76 27 2.77 22 2.77 51 2.77 37 2.77 43 2.77 42 2.77 34 2.77 39 2.77 35 2.78 49 2.79 50 2.80 34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.76 43 2.77 35 2.77 36 2.77 33 2.77 40 2.78 55 2.79 51 2.79 53 2.81 35 0.075 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.76 36 2.77 44 2.77 46 2.77 39 2.77 34 2.77 33 2.78 58 2.81 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 35 2.77 41 2.77 55 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.575 0.077 0.159- 30 2.76 21 2.76 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.79 52 2.80 56 2.80 38 0.575 0.826 0.159- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.79 61 2.80 64 2.80 39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 46 2.77 33 2.77 38 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.825 0.827 0.159- 28 2.76 17 2.76 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.77 44 2.77 36 2.77 38 2.77 45 2.78 43 2.78 19 2.78 64 2.79 62 2.80 60 2.82 42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.76 29 2.77 31 2.77 33 2.77 48 2.77 37 2.77 43 2.78 49 2.79 52 2.81 60 2.81 43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 26 2.78 27 2.78 41 2.78 42 2.78 25 2.78 62 2.79 49 2.80 53 2.80 44 0.825 0.327 0.159- 42 2.76 29 2.77 48 2.77 41 2.77 36 2.77 35 2.77 46 2.77 18 2.77 24 2.77 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 23 2.78 41 2.78 61 2.79 63 2.79 62 2.82 46 0.075 0.077 0.158- 32 2.75 48 2.76 23 2.77 24 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.78 54 2.78 26 2.78 28 2.78 46 2.79 48 2.79 32 2.80 53 2.80 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.76 44 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.79 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80 51 2.80 50 0.409 0.158 0.238- 51 2.76 56 2.76 49 2.76 61 2.77 52 2.77 57 2.77 37 2.79 39 2.80 33 2.80 51 0.159 0.406 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.80 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.657 0.239- 68 2.58 67 2.76 51 2.78 55 2.79 49 2.79 62 2.80 43 2.80 47 2.80 54 2.80 34 2.81 63 2.81 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 63 2.79 55 2.79 48 2.79 53 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79 51 2.81 56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 2.80 57 0.159 0.159 0.237- 51 2.74 63 2.76 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- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.81 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.53 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 44 2.81 42 2.81 41 2.82 61 0.409 0.909 0.237- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.27 64 2.75 60 2.77 61 2.77 63 2.78 49 2.79 43 2.79 41 2.80 53 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.79 46 2.80 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.625 0.336 0.318- 71 1.01 66 2.44 60 2.53 66 0.460 0.584 0.312- 69 1.01 62 2.27 65 2.44 67 0.240 0.534 0.324- 70 1.01 68 1.59 53 2.76 68 0.139 0.698 0.327- 70 0.97 67 1.59 53 2.58 69 0.456 0.598 0.346- 66 1.01 70 0.149 0.614 0.313- 68 0.97 67 1.01 71 0.624 0.340 0.353- 65 1.01 72 0.373 0.425 0.355- 73 0.478 0.459 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) 0.658092800 0.660926450 0.001751850 0.408106160 0.911112800 0.001734500 0.408216820 0.661003590 0.001996480 0.158121770 0.911061470 0.002002170 0.908025190 0.410900730 0.001745980 0.908047960 0.161154750 0.001726900 0.658285580 0.410954250 0.001803280 0.157996970 0.161073450 0.001616760 0.908110420 0.911079980 0.002018060 0.907971530 0.661030470 0.001895650 0.657992380 0.911015480 0.001889450 0.158177230 0.660995660 0.001903900 0.658189770 0.161042960 0.001788600 0.408241540 0.410972700 0.002028780 0.408101500 0.160943970 0.001907540 0.158152410 0.410836790 0.001906890 0.741502440 0.744133050 0.080887780 0.741505310 0.493997060 0.080912570 0.491173970 0.744482480 0.080876150 0.991737770 0.494200590 0.080776600 0.491471460 0.994086590 0.080979890 0.241705500 0.244168170 0.080898380 0.241592950 0.994183030 0.080737230 0.991681350 0.243904950 0.080784800 0.490803470 0.494506590 0.081205360 0.241263860 0.743691650 0.081408830 0.241399270 0.494303980 0.081249230 0.992065240 0.743771940 0.081234960 0.741483430 0.244108250 0.080914550 0.741498040 0.993900300 0.080926770 0.491225270 0.244196880 0.081000680 0.992082340 0.993086650 0.081215010 0.325531030 0.326770180 0.158705030 0.074922780 0.576613300 0.158638260 0.074550180 0.326668250 0.158177100 0.824926220 0.576259610 0.158275230 0.575280620 0.077137260 0.158538550 0.575091000 0.826439940 0.158504140 0.324853630 0.076858760 0.158438520 0.824790850 0.827174780 0.158529960 0.575154620 0.576271760 0.158656970 0.575304260 0.327190520 0.158646500 0.324309950 0.577203630 0.159520980 0.824746300 0.326768560 0.158748310 0.325109470 0.826862160 0.158621170 0.074696880 0.076746150 0.158380540 0.076235450 0.824644030 0.159960910 0.825173180 0.077031790 0.158401600 0.411095040 0.406722760 0.237708480 0.409175940 0.158475680 0.237536120 0.158867970 0.405644010 0.236438920 0.658680300 0.159151600 0.237912760 0.158475180 0.656624680 0.238924880 0.906921190 0.910945980 0.237395350 0.905827900 0.659589910 0.236667540 0.657963010 0.909676240 0.237489030 0.158746490 0.158793580 0.237489170 0.908232550 0.408850460 0.237572740 0.908555250 0.159387790 0.237631430 0.658992270 0.408822810 0.238588050 0.408729650 0.908958930 0.237490030 0.410136100 0.658810960 0.238072680 0.159080610 0.910101150 0.237615780 0.658488430 0.658978960 0.237612270 0.625174030 0.335808620 0.317722050 0.459542190 0.584298010 0.311939690 0.239775150 0.534441340 0.324425930 0.139452600 0.698171650 0.326683390 0.456115380 0.598206270 0.346301020 0.149084910 0.614221670 0.312564660 0.623904090 0.340058040 0.352573490 0.372881650 0.424905620 0.354529910 0.477568160 0.459204360 0.372426660 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) 0.65809280 0.66092645 0.00175185 0.40810616 0.91111280 0.00173450 0.40821682 0.66100359 0.00199648 0.15812177 0.91106147 0.00200217 0.90802519 0.41090073 0.00174598 0.90804796 0.16115475 0.00172690 0.65828558 0.41095425 0.00180328 0.15799697 0.16107345 0.00161676 0.90811042 0.91107998 0.00201806 0.90797153 0.66103047 0.00189565 0.65799238 0.91101548 0.00188945 0.15817723 0.66099566 0.00190390 0.65818977 0.16104296 0.00178860 0.40824154 0.41097270 0.00202878 0.40810150 0.16094397 0.00190754 0.15815241 0.41083679 0.00190689 0.74150244 0.74413305 0.08088778 0.74150531 0.49399706 0.08091257 0.49117397 0.74448248 0.08087615 0.99173777 0.49420059 0.08077660 0.49147146 0.99408659 0.08097989 0.24170550 0.24416817 0.08089838 0.24159295 0.99418303 0.08073723 0.99168135 0.24390495 0.08078480 0.49080347 0.49450659 0.08120536 0.24126386 0.74369165 0.08140883 0.24139927 0.49430398 0.08124923 0.99206524 0.74377194 0.08123496 0.74148343 0.24410825 0.08091455 0.74149804 0.99390030 0.08092677 0.49122527 0.24419688 0.08100068 0.99208234 0.99308665 0.08121501 0.32553103 0.32677018 0.15870503 0.07492278 0.57661330 0.15863826 0.07455018 0.32666825 0.15817710 0.82492622 0.57625961 0.15827523 0.57528062 0.07713726 0.15853855 0.57509100 0.82643994 0.15850414 0.32485363 0.07685876 0.15843852 0.82479085 0.82717478 0.15852996 0.57515462 0.57627176 0.15865697 0.57530426 0.32719052 0.15864650 0.32430995 0.57720363 0.15952098 0.82474630 0.32676856 0.15874831 0.32510947 0.82686216 0.15862117 0.07469688 0.07674615 0.15838054 0.07623545 0.82464403 0.15996091 0.82517318 0.07703179 0.15840160 0.41109504 0.40672276 0.23770848 0.40917594 0.15847568 0.23753612 0.15886797 0.40564401 0.23643892 0.65868030 0.15915160 0.23791276 0.15847518 0.65662468 0.23892488 0.90692119 0.91094598 0.23739535 0.90582790 0.65958991 0.23666754 0.65796301 0.90967624 0.23748903 0.15874649 0.15879358 0.23748917 0.90823255 0.40885046 0.23757274 0.90855525 0.15938779 0.23763143 0.65899227 0.40882281 0.23858805 0.40872965 0.90895893 0.23749003 0.41013610 0.65881096 0.23807268 0.15908061 0.91010115 0.23761578 0.65848843 0.65897896 0.23761227 0.62517403 0.33580862 0.31772205 0.45954219 0.58429801 0.31193969 0.23977515 0.53444134 0.32442593 0.13945260 0.69817165 0.32668339 0.45611538 0.59820627 0.34630102 0.14908491 0.61422167 0.31256466 0.62390409 0.34005804 0.35257349 0.37288165 0.42490562 0.35452991 0.47756816 0.45920436 0.37242666 position of ions in cartesian coordinates (Angst): 10.96001981 6.34590907 0.05089547 9.57533852 8.74808230 0.05039141 8.19009784 6.34664973 0.05800256 6.80350245 8.74758946 0.05816787 12.34499008 3.94527813 0.05072493 10.96078852 1.54733313 0.05017061 9.57644909 3.94579201 0.05238964 2.64459874 1.54655252 0.04697078 15.11865299 8.74776718 0.05862951 13.73097652 6.34690782 0.05507321 12.34526215 8.74714788 0.05489308 5.41789036 6.34657359 0.05531289 8.19001646 1.54625977 0.05196315 6.80433851 3.94596915 0.05894095 5.41676448 1.54530931 0.05541864 4.03087234 3.94466421 0.05539976 12.34602552 7.14482023 2.34998521 10.95944133 4.74313053 2.35070542 9.57259627 7.14817530 2.34964733 13.73487144 4.74508473 2.34675517 10.95956207 9.54475813 2.35266123 4.03329802 2.34438946 2.35029317 8.18971904 9.54568410 2.34561137 12.34674489 2.34186215 2.34699340 8.18276007 4.74802280 2.35921168 6.79748435 7.14058211 2.36512297 5.41651789 4.74607743 2.36048621 15.12198802 7.14135302 2.36007163 9.57395297 2.34381414 2.35076295 13.73054866 9.54296946 2.35111797 6.79985750 2.34466512 2.35326523 16.50424090 9.53515717 2.35949203 5.42056315 3.13749563 4.61076412 4.02708745 5.53637333 4.60882429 2.63739893 3.13651695 4.59542648 12.34033870 5.53297736 4.59827739 6.80568420 0.74063617 4.60592747 10.95730282 7.93509279 4.60492778 4.02768177 0.73796215 4.60302136 13.72977322 7.94214839 4.60567791 9.57121371 5.53309402 4.60936786 8.19210370 3.14153154 4.60906368 6.79529012 5.54204140 4.63446944 10.95530313 3.13748008 4.61202151 8.18812356 7.93914675 4.60832778 1.25359506 0.73688092 4.60133690 5.41658650 7.91784930 4.64725046 9.57563295 0.73962350 4.60194875 6.81241565 3.90516320 6.90600500 5.41499385 1.52160994 6.90099752 4.01001977 3.89480554 6.86912122 8.18497026 1.52809981 6.91193983 5.39696340 6.30460547 6.94134435 15.10472530 8.74648058 6.89690782 13.69922464 6.33307623 6.87576318 12.33751252 8.73428912 6.89962945 2.64027025 1.52466227 6.89963351 12.33592349 3.92559239 6.90206142 10.95661774 1.53036760 6.90376651 9.57246856 3.92532691 6.93155863 9.57031122 8.72740184 6.89965850 8.19922197 6.32559712 6.91658589 6.80880953 8.73836891 6.90331184 10.95361031 6.32721017 6.90320987 8.79277876 3.22427854 9.23059230 8.33392356 5.61015835 9.06260079 5.62101083 5.13145774 9.42535619 5.41637548 6.70352020 9.49094085 8.37303059 5.74369901 10.06088035 5.05779552 5.89747145 9.08075768 8.80225551 3.26507950 10.24311074 6.48954343 4.07974659 10.29994946 7.84032543 4.40906717 10.81989324 -------------------------------------------------------------------------------------------------------- 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 4534 (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) : 0.4234484E+04 (-0.2539541E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.545891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750260 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407497.70117026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54764155 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00303483 eigenvalues EBANDS = 2476.72755901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.48409842 eV energy without entropy = 4234.48713325 energy(sigma->0) = 4234.48511003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4338975E+04 (-0.3936263E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.545891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750260 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407497.70117026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54764155 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00422007 eigenvalues EBANDS = -1862.24640404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.49104987 eV energy without entropy = -104.48682980 energy(sigma->0) = -104.48964318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3222230E+03 (-0.3018040E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.545891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750260 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407497.70117026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54764155 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01011562 eigenvalues EBANDS = -2184.48377513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.71408526 eV energy without entropy = -426.72420089 energy(sigma->0) = -426.71745714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8490540E+01 (-0.8384804E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.545891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750260 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407497.70117026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54764155 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01384411 eigenvalues EBANDS = -2192.97804363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.20462528 eV energy without entropy = -435.21846939 energy(sigma->0) = -435.20923998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2914371E+00 (-0.2903667E+00) number of electron 674.0000011 magnetization 69.7898687 augmentation part 188.6877106 magnetization 54.5845227 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14251.545891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99632E+01 rms(broyden)= 0.99628E+01 rms(prec ) = 0.10030E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750260 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407497.70117026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54764155 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01398398 eigenvalues EBANDS = -2193.26962059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.49606238 eV energy without entropy = -435.51004635 energy(sigma->0) = -435.50072370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9721 total energy-change (2. order) : 0.5628421E+02 (-0.1139517E+02) number of electron 674.0000011 magnetization 66.4052590 augmentation part 198.5117820 magnetization 48.1307911 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.003164 electrons x Angstroem Tr[quadrupol] -14242.474297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.025007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67592E+01 rms(broyden)= 0.67590E+01 rms(prec ) = 0.69387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62737626 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406769.17388688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.75405718 PAW double counting = 52097.90095169 -50389.19963502 entropy T*S EENTRO = 0.00019258 eigenvalues EBANDS = -2782.52458263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.21185016 eV energy without entropy = -379.21204274 energy(sigma->0) = -379.21191435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9861 total energy-change (2. order) :-0.1133481E+03 (-0.1534572E+02) number of electron 674.0000011 magnetization 63.2716103 augmentation part 194.6545270 magnetization 52.3905923 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.427425 electrons x Angstroem Tr[quadrupol] -14268.393554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005345 eV added-field ion interaction 9.754003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88762E+01 rms(broyden)= 0.88760E+01 rms(prec ) = 0.98669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 1.4280 0.3605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40104194 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407606.90086123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28811994 PAW double counting = 57333.14293596 -55671.04497398 entropy T*S EENTRO = -0.00786108 eigenvalues EBANDS = -2007.84206181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.55998361 eV energy without entropy = -492.55212253 energy(sigma->0) = -492.55736325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9809 total energy-change (2. order) : 0.1097402E+03 (-0.5752741E+01) number of electron 674.0000011 magnetization 61.2770700 augmentation part 201.5251896 magnetization 45.9628507 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.724437 electrons x Angstroem Tr[quadrupol] -14252.396377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015353 eV added-field ion interaction -5.724692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30472E+01 rms(broyden)= 0.30469E+01 rms(prec ) = 0.37029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 1.9199 0.6400 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.91233755 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406971.10750606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.35338867 PAW double counting = 60559.13423685 -58931.99789094 entropy T*S EENTRO = 0.00764021 eigenvalues EBANDS = -2488.52567210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81978916 eV energy without entropy = -382.82742937 energy(sigma->0) = -382.82233590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.1575909E+03 (-0.4929751E+01) number of electron 674.0000010 magnetization 59.2677820 augmentation part 196.5077957 magnetization 46.9543236 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 3.317038 electrons x Angstroem Tr[quadrupol] -14257.140076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.321888 eV added-field ion interaction 26.212122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94285E+01 rms(broyden)= 0.94282E+01 rms(prec ) = 0.13072E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 2.1794 0.7385 0.3154 0.1281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.54261788 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407049.16829259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44023580 PAW double counting = 61392.12921287 -59768.64924409 entropy T*S EENTRO = 0.00495754 eigenvalues EBANDS = -2596.11388815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -540.41072410 eV energy without entropy = -540.41568164 energy(sigma->0) = -540.41237661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) : 0.1609582E+03 (-0.2871601E+01) number of electron 674.0000011 magnetization 58.2576173 augmentation part 201.2879747 magnetization 42.2378067 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.641377 electrons x Angstroem Tr[quadrupol] -14255.956409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012035 eV added-field ion interaction -8.895582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29681E+01 rms(broyden)= 0.29677E+01 rms(prec ) = 0.32152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7499 2.1565 0.7208 0.4888 0.2650 0.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74476639 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407081.87786288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.73981316 PAW double counting = 62279.42795995 -60664.38033119 entropy T*S EENTRO = -0.00135103 eigenvalues EBANDS = -2362.50919545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.45252440 eV energy without entropy = -379.45117337 energy(sigma->0) = -379.45207406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10018 total energy-change (2. order) : 0.5196172E+01 (-0.7210662E+00) number of electron 674.0000011 magnetization 57.2208339 augmentation part 201.1937934 magnetization 40.1666348 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.189527 electrons x Angstroem Tr[quadrupol] -14255.575125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001051 eV added-field ion interaction -3.194119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14345E+01 rms(broyden)= 0.14344E+01 rms(prec ) = 0.16045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7109 2.0172 0.7557 0.7557 0.3533 0.2664 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.45721334 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407071.20968342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.98406309 PAW double counting = 62264.13668869 -60647.18740901 entropy T*S EENTRO = 0.00234088 eigenvalues EBANDS = -2373.84324212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.25635190 eV energy without entropy = -374.25869278 energy(sigma->0) = -374.25713220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) :-0.6218711E+01 (-0.3296012E+00) number of electron 674.0000011 magnetization 56.1101273 augmentation part 200.9767859 magnetization 40.2710682 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.225925 electrons x Angstroem Tr[quadrupol] -14254.422218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001493 eV added-field ion interaction -1.785317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14783E+01 rms(broyden)= 0.14782E+01 rms(prec ) = 0.15666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 1.9910 0.8333 0.8333 0.5132 0.2719 0.2719 0.1170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86557281 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407058.11013086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23053127 PAW double counting = 61943.42735080 -60321.53936648 entropy T*S EENTRO = -0.00721412 eigenvalues EBANDS = -2395.74548251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.47506244 eV energy without entropy = -380.46784832 energy(sigma->0) = -380.47265773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.1556247E+01 (-0.1147554E+00) number of electron 674.0000011 magnetization 53.6477428 augmentation part 200.7659031 magnetization 37.5056025 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.281609 electrons x Angstroem Tr[quadrupol] -14254.357043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002320 eV added-field ion interaction -12.307952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12018E+01 rms(broyden)= 0.12018E+01 rms(prec ) = 0.12732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.0708 0.9407 0.7753 0.7753 0.3140 0.3140 0.1170 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.34211102 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407076.02704986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.81560887 PAW double counting = 61946.10986684 -60323.59313905 entropy T*S EENTRO = -0.00264906 eigenvalues EBANDS = -2368.07973496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.03130954 eV energy without entropy = -382.02866048 energy(sigma->0) = -382.03042652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10076 total energy-change (2. order) :-0.1379786E+01 (-0.4459189E-01) number of electron 674.0000011 magnetization 50.0995434 augmentation part 200.5875891 magnetization 34.0674606 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.194186 electrons x Angstroem Tr[quadrupol] -14256.086944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001103 eV added-field ion interaction -3.852025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83314E+00 rms(broyden)= 0.83313E+00 rms(prec ) = 0.84899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 2.1404 1.0968 1.0968 0.6769 0.6769 0.1170 0.3234 0.2924 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79925505 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407124.27667139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.41995928 PAW double counting = 62125.86162299 -60504.79216973 entropy T*S EENTRO = -0.01285753 eigenvalues EBANDS = -2326.81391097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41109564 eV energy without entropy = -383.39823811 energy(sigma->0) = -383.40680980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11253 total energy-change (2. order) :-0.5236386E+01 (-0.1137867E+00) number of electron 674.0000011 magnetization 46.8436267 augmentation part 200.4047023 magnetization 31.3579464 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.232978 electrons x Angstroem Tr[quadrupol] -14257.137940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001588 eV added-field ion interaction -12.267854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79570E+00 rms(broyden)= 0.79568E+00 rms(prec ) = 0.83597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7404 2.0929 1.4990 1.1808 0.6692 0.6692 0.1170 0.3659 0.2998 0.2998 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.38294086 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407174.76752174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.02814739 PAW double counting = 62119.03686108 -60497.99908116 entropy T*S EENTRO = -0.00620383 eigenvalues EBANDS = -2269.72630111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64748186 eV energy without entropy = -388.64127803 energy(sigma->0) = -388.64541391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.4042472E+01 (-0.1295683E+00) number of electron 674.0000011 magnetization 42.1553039 augmentation part 200.2165152 magnetization 27.5732812 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.168402 electrons x Angstroem Tr[quadrupol] -14258.544637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000830 eV added-field ion interaction -2.838106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69203E+00 rms(broyden)= 0.69201E+00 rms(prec ) = 0.72278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8205 2.3296 2.3296 1.0339 0.7270 0.7270 0.6688 0.1170 0.2099 0.3131 0.2850 0.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81344771 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407207.87685124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.82198370 PAW double counting = 62004.47212652 -60382.65871563 entropy T*S EENTRO = -0.00882692 eigenvalues EBANDS = -2248.65679474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.68995395 eV energy without entropy = -392.68112703 energy(sigma->0) = -392.68701164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12261 total energy-change (2. order) :-0.6550583E+01 (-0.2559315E+00) number of electron 674.0000011 magnetization 37.1056956 augmentation part 200.1047294 magnetization 24.1136809 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.132901 electrons x Angstroem Tr[quadrupol] -14259.174881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction -6.205060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72310E+00 rms(broyden)= 0.72308E+00 rms(prec ) = 0.76561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 2.8263 2.8263 0.9179 0.9179 0.7417 0.7417 0.1170 0.3268 0.3268 0.3153 0.2110 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.44680661 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407227.06551492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.75089784 PAW double counting = 61768.36205126 -60144.93305203 entropy T*S EENTRO = -0.01073929 eigenvalues EBANDS = -2230.19466272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.24053660 eV energy without entropy = -399.22979731 energy(sigma->0) = -399.23695684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12306 total energy-change (2. order) :-0.4977461E+01 (-0.2549784E+00) number of electron 674.0000011 magnetization 33.9285811 augmentation part 200.0831831 magnetization 22.7451093 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.094463 electrons x Angstroem Tr[quadrupol] -14259.722420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction -5.255938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69428E+00 rms(broyden)= 0.69426E+00 rms(prec ) = 0.74529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 3.8618 2.4689 1.0354 1.0354 0.6921 0.6921 0.4615 0.1170 0.3363 0.3025 0.2728 0.2189 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.39618458 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407232.30198378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.65569512 PAW double counting = 61579.10123377 -59954.43948049 entropy T*S EENTRO = -0.01321414 eigenvalues EBANDS = -2229.02010918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.21799747 eV energy without entropy = -404.20478332 energy(sigma->0) = -404.21359275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.2861777E+01 (-0.1000791E+00) number of electron 674.0000011 magnetization 30.6912661 augmentation part 200.0663246 magnetization 20.6938895 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.089250 electrons x Angstroem Tr[quadrupol] -14259.930717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -5.232154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60779E+00 rms(broyden)= 0.60778E+00 rms(prec ) = 0.64479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 4.5378 2.3478 1.1218 1.1218 0.6727 0.6727 0.5399 0.4714 0.1170 0.3150 0.2800 0.2800 0.2086 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41999572 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407229.21632991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.55800721 PAW double counting = 61550.38901900 -59925.67237751 entropy T*S EENTRO = -0.01149411 eigenvalues EBANDS = -2232.95027116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.07977412 eV energy without entropy = -407.06828001 energy(sigma->0) = -407.07594275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.2578463E+01 (-0.8320533E-01) number of electron 674.0000011 magnetization 24.8047551 augmentation part 200.0347994 magnetization 15.7737098 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.091131 electrons x Angstroem Tr[quadrupol] -14260.002168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -5.342479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50434E+00 rms(broyden)= 0.50433E+00 rms(prec ) = 0.52972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 7.1470 2.1089 1.4055 1.4055 0.7988 0.7988 0.7404 0.5708 0.1170 0.3506 0.3030 0.3030 0.2561 0.2106 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30966132 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407221.43632435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42052401 PAW double counting = 61585.33398240 -59961.15935354 entropy T*S EENTRO = -0.00773505 eigenvalues EBANDS = -2240.52266902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65823759 eV energy without entropy = -409.65050254 energy(sigma->0) = -409.65565924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12620 total energy-change (2. order) :-0.2922039E+01 (-0.1692853E+00) number of electron 674.0000011 magnetization 21.0693731 augmentation part 200.0580604 magnetization 14.4671749 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.072643 electrons x Angstroem Tr[quadrupol] -14259.763765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -3.825143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50196E+00 rms(broyden)= 0.50195E+00 rms(prec ) = 0.52126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 8.5919 2.0448 1.5439 1.5439 0.8356 0.8356 0.7134 0.5974 0.1170 0.3661 0.3089 0.3089 0.2584 0.2584 0.2100 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82708558 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407192.53910251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83201010 PAW double counting = 61628.56359655 -60005.45962225 entropy T*S EENTRO = -0.03000843 eigenvalues EBANDS = -2270.17791265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58027696 eV energy without entropy = -412.55026852 energy(sigma->0) = -412.57027414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.1340436E+01 (-0.4150529E-01) number of electron 674.0000011 magnetization 20.2065346 augmentation part 200.0740413 magnetization 15.4885135 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.056163 electrons x Angstroem Tr[quadrupol] -14259.444227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -2.789786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53278E+00 rms(broyden)= 0.53277E+00 rms(prec ) = 0.55584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 8.5961 2.0452 1.5441 1.5441 0.8359 0.8359 0.7129 0.5976 0.1170 0.3660 0.3089 0.3089 0.2583 0.2583 0.2100 0.1965 0.0031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86250535 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407169.37646663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42586313 PAW double counting = 61622.72902983 -60000.04403649 entropy T*S EENTRO = -0.02690747 eigenvalues EBANDS = -2293.89437691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92071254 eV energy without entropy = -413.89380507 energy(sigma->0) = -413.91174338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.6680402E+00 (-0.4919073E-02) number of electron 674.0000011 magnetization 20.2441534 augmentation part 200.0824094 magnetization 15.9601411 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.040844 electrons x Angstroem Tr[quadrupol] -14259.407243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.663250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53396E+00 rms(broyden)= 0.53396E+00 rms(prec ) = 0.56154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 8.4689 2.0134 1.5500 1.5500 0.8303 0.8303 0.7146 0.5985 0.3575 0.1170 0.3745 0.3161 0.3161 0.2654 0.2654 0.2100 0.1968 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98908474 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407164.38165008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74496191 PAW double counting = 61609.26133535 -59986.55471141 entropy T*S EENTRO = -0.02356981 eigenvalues EBANDS = -2300.02788010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58875276 eV energy without entropy = -414.56518295 energy(sigma->0) = -414.58089615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11180 total energy-change (2. order) :-0.5000466E-01 (-0.1062440E-02) number of electron 674.0000011 magnetization 20.2282039 augmentation part 200.0841757 magnetization 15.9281814 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.041049 electrons x Angstroem Tr[quadrupol] -14259.413884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.671590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53274E+00 rms(broyden)= 0.53274E+00 rms(prec ) = 0.56033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0299 8.6252 1.9844 1.5831 1.5831 0.8304 0.8304 0.4694 0.7199 0.5968 0.3732 0.1170 0.3157 0.3157 0.2647 0.2647 0.2101 0.1967 0.1438 0.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98074370 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407164.54605120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69480089 PAW double counting = 61610.11425942 -59987.41461064 entropy T*S EENTRO = -0.02376319 eigenvalues EBANDS = -2299.84781307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63875742 eV energy without entropy = -414.61499423 energy(sigma->0) = -414.63083636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10352 total energy-change (2. order) : 0.1361660E-02 (-0.2844043E-03) number of electron 674.0000011 magnetization 20.4502107 augmentation part 200.0898907 magnetization 16.1697191 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.035026 electrons x Angstroem Tr[quadrupol] -14259.391697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -1.321823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54051E+00 rms(broyden)= 0.54051E+00 rms(prec ) = 0.57004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 8.5655 1.9901 1.5980 1.5980 0.9634 0.8323 0.8323 0.7081 0.6022 0.3171 0.3171 0.1170 0.3684 0.3113 0.3113 0.2633 0.2633 0.2099 0.1972 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33052406 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407162.75237135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67864107 PAW double counting = 61610.44026626 -59987.75023669 entropy T*S EENTRO = -0.02343055 eigenvalues EBANDS = -2301.96446522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63739576 eV energy without entropy = -414.61396521 energy(sigma->0) = -414.62958558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) : 0.1456595E-01 (-0.1807690E-03) number of electron 674.0000011 magnetization 20.3293922 augmentation part 200.0896679 magnetization 15.9463724 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.037557 electrons x Angstroem Tr[quadrupol] -14259.355366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -1.529414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53847E+00 rms(broyden)= 0.53847E+00 rms(prec ) = 0.56515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 8.4906 1.9797 1.6064 1.6064 1.2485 0.8344 0.8344 0.7028 0.6049 0.3717 0.3717 0.1170 0.3707 0.3141 0.3141 0.2648 0.2648 0.2102 0.1967 0.1963 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12292812 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407161.80230292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68477331 PAW double counting = 61607.52179703 -59984.77409918 entropy T*S EENTRO = -0.02465719 eigenvalues EBANDS = -2302.75494564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62282981 eV energy without entropy = -414.59817263 energy(sigma->0) = -414.61461075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10120 total energy-change (2. order) :-0.7919271E-02 (-0.3978673E-04) number of electron 674.0000011 magnetization 21.4960234 augmentation part 200.0890637 magnetization 17.1684792 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.038641 electrons x Angstroem Tr[quadrupol] -14259.363185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -1.573529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53772E+00 rms(broyden)= 0.53772E+00 rms(prec ) = 0.56373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 8.1354 2.4034 1.9224 1.6288 1.6288 0.8362 0.8362 0.5952 0.5952 0.7167 0.5948 0.1170 0.3721 0.3207 0.3207 0.3074 0.3074 0.2586 0.2586 0.1966 0.2096 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.07881023 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407162.14446521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67974630 PAW double counting = 61607.61611207 -59984.87561019 entropy T*S EENTRO = -0.02425007 eigenvalues EBANDS = -2302.36476886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63074908 eV energy without entropy = -414.60649901 energy(sigma->0) = -414.62266573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14687 total energy-change (2. order) :-0.2001892E-01 (-0.8018561E-03) number of electron 674.0000011 magnetization 24.6671756 augmentation part 200.0950026 magnetization 19.7586944 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.026050 electrons x Angstroem Tr[quadrupol] -14259.285177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.060823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54269E+00 rms(broyden)= 0.54268E+00 rms(prec ) = 0.57529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 7.7057 4.6144 1.9277 1.6167 1.6167 0.8278 0.8278 0.8233 0.8233 0.7442 0.5781 0.4634 0.4634 0.1170 0.3561 0.3038 0.3038 0.2594 0.2594 0.2456 0.1966 0.2113 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59154057 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407158.89604313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66084576 PAW double counting = 61608.84307681 -59986.05904452 entropy T*S EENTRO = -0.02801599 eigenvalues EBANDS = -2306.16680414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65076800 eV energy without entropy = -414.62275201 energy(sigma->0) = -414.64142934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17282 total energy-change (2. order) : 0.1769774E+00 (-0.4577761E-02) number of electron 674.0000011 magnetization 28.8267301 augmentation part 200.1177514 magnetization 22.1234634 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.011223 electrons x Angstroem Tr[quadrupol] -14258.976541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.457011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51794E+00 rms(broyden)= 0.51793E+00 rms(prec ) = 0.54601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 7.5694 7.1327 1.8858 1.6544 1.6544 0.9612 0.9612 0.8108 0.8108 0.7041 0.5717 0.5717 0.5390 0.1170 0.3567 0.2953 0.2953 0.2836 0.2836 0.2547 0.1966 0.2110 0.2166 0.2166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19536828 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407148.61218741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91833754 PAW double counting = 61607.55383416 -59984.54773680 entropy T*S EENTRO = -0.02757151 eigenvalues EBANDS = -2317.35751146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47379055 eV energy without entropy = -414.44621904 energy(sigma->0) = -414.46460005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17789 total energy-change (2. order) : 0.2953040E+00 (-0.9211475E-02) number of electron 674.0000011 magnetization 32.1560878 augmentation part 200.1443143 magnetization 23.4795703 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.042718 electrons x Angstroem Tr[quadrupol] -14258.253842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 0.337572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56493E+00 rms(broyden)= 0.56492E+00 rms(prec ) = 0.58131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2137 8.6565 7.3849 1.8186 1.8186 1.6195 1.0343 1.0343 0.8233 0.8233 0.6478 0.5726 0.5726 0.5485 0.1170 0.3583 0.3184 0.3184 0.2953 0.2953 0.2519 0.2245 0.2245 0.2111 0.1967 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98990228 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407128.58431154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45934857 PAW double counting = 61617.12289865 -59993.86301151 entropy T*S EENTRO = -0.01187959 eigenvalues EBANDS = -2338.69511008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.17848657 eV energy without entropy = -414.16660699 energy(sigma->0) = -414.17452671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17312 total energy-change (2. order) : 0.2837472E+00 (-0.6191771E-02) number of electron 674.0000011 magnetization 28.1395600 augmentation part 200.1612372 magnetization 18.5545346 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.059406 electrons x Angstroem Tr[quadrupol] -14257.698179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -0.594031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68094E+00 rms(broyden)= 0.68094E+00 rms(prec ) = 0.68746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 8.1179 6.5646 1.8359 1.7025 1.7025 0.9509 0.9509 0.5485 0.8081 0.8081 0.6523 0.6523 0.6620 0.4438 0.4028 0.1170 0.3298 0.3298 0.2956 0.2956 0.2455 0.2455 0.2190 0.2113 0.1966 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05824903 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407109.28288160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94555061 PAW double counting = 61652.62789889 -60029.43541373 entropy T*S EENTRO = -0.00754588 eigenvalues EBANDS = -2357.20427329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89473933 eV energy without entropy = -413.88719345 energy(sigma->0) = -413.89222403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16880 total energy-change (2. order) :-0.5533952E+00 (-0.4525919E-02) number of electron 674.0000011 magnetization 19.5351270 augmentation part 200.1438967 magnetization 10.9958066 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.007664 electrons x Angstroem Tr[quadrupol] -14258.001766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.129165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56535E+00 rms(broyden)= 0.56535E+00 rms(prec ) = 0.57046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 9.8101 3.0288 3.0288 1.8404 1.7532 1.7532 0.8516 0.8516 0.8900 0.8900 0.7269 0.7269 0.6495 0.4463 0.4463 0.1170 0.3500 0.3500 0.2989 0.2989 0.2600 0.2532 0.2532 0.2125 0.2133 0.1966 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78154671 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407117.25460785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15662662 PAW double counting = 61611.95070180 -59988.60020466 entropy T*S EENTRO = -0.01293939 eigenvalues EBANDS = -2349.87293442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44813454 eV energy without entropy = -414.43519515 energy(sigma->0) = -414.44382141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17877 total energy-change (2. order) :-0.6297310E+00 (-0.2096363E-01) number of electron 674.0000011 magnetization 9.5682597 augmentation part 200.0774188 magnetization 5.2687884 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.002293 electrons x Angstroem Tr[quadrupol] -14258.027298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.059179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62629E+00 rms(broyden)= 0.62626E+00 rms(prec ) = 0.63205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2740 13.1112 3.5416 3.5416 1.8548 1.7893 1.7893 1.0725 1.0725 0.7463 0.7463 0.7498 0.7498 0.6268 0.4569 0.4311 0.4311 0.1170 0.3676 0.3061 0.3061 0.2777 0.2777 0.2493 0.2493 0.2119 0.2146 0.1966 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71156193 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407113.53989013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05868510 PAW double counting = 61570.46707947 -59947.30978587 entropy T*S EENTRO = -0.02539751 eigenvalues EBANDS = -2352.84379522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07786558 eV energy without entropy = -415.05246807 energy(sigma->0) = -415.06939975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17883 total energy-change (2. order) :-0.5542647E+00 (-0.2325341E-01) number of electron 674.0000011 magnetization 4.2667510 augmentation part 200.0941699 magnetization 2.8100586 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.010090 electrons x Angstroem Tr[quadrupol] -14257.939115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.320562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41653E+00 rms(broyden)= 0.41650E+00 rms(prec ) = 0.43348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 15.1758 3.5526 3.5526 1.8968 1.7001 1.7001 1.1596 1.1596 0.7396 0.7396 0.7026 0.7026 0.5970 0.5106 0.4833 0.4833 0.3655 0.1170 0.3068 0.3068 0.2801 0.2801 0.2474 0.2474 0.2157 0.2117 0.1967 0.1967 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97294226 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407101.62156936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24440047 PAW double counting = 61530.00042406 -59907.29785104 entropy T*S EENTRO = 0.01720798 eigenvalues EBANDS = -2364.35136133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63213031 eV energy without entropy = -415.64933829 energy(sigma->0) = -415.63786630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17333 total energy-change (2. order) :-0.4040160E+00 (-0.6907178E-02) number of electron 674.0000011 magnetization 3.8980666 augmentation part 200.1238944 magnetization 3.2808022 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.017445 electrons x Angstroem Tr[quadrupol] -14257.842266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.450147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30654E+00 rms(broyden)= 0.30654E+00 rms(prec ) = 0.33599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 15.1629 3.5462 3.5462 1.8713 1.6903 1.6903 1.1625 1.1625 0.6996 0.6996 0.7230 0.7230 0.5994 0.5002 0.5002 0.4877 0.3659 0.1170 0.3044 0.3044 0.2776 0.2776 0.2476 0.2476 0.2152 0.2117 0.1966 0.1866 0.1922 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10252172 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407096.98210326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79400693 PAW double counting = 61505.72573184 -59883.22875900 entropy T*S EENTRO = 0.00606683 eigenvalues EBANDS = -2368.85728806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03614635 eV energy without entropy = -416.04221318 energy(sigma->0) = -416.03816863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14520 total energy-change (2. order) : 0.7181044E-02 (-0.6972726E-03) number of electron 674.0000011 magnetization 5.6333367 augmentation part 200.1273552 magnetization 5.1268650 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.012476 electrons x Angstroem Tr[quadrupol] -14257.774826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.284707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27266E+00 rms(broyden)= 0.27266E+00 rms(prec ) = 0.29813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2562 14.8470 3.5877 3.5877 1.8811 1.8811 1.6005 1.0714 1.0714 0.7041 0.7041 0.7540 0.7540 0.7233 0.7233 0.6255 0.4273 0.4273 0.4333 0.1170 0.3672 0.3061 0.3061 0.2907 0.2696 0.2501 0.2501 0.2145 0.2119 0.1966 0.1865 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93708595 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407095.33798225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81163155 PAW double counting = 61516.48423472 -59894.06597551 entropy T*S EENTRO = 0.00425102 eigenvalues EBANDS = -2370.26588744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02896531 eV energy without entropy = -416.03321632 energy(sigma->0) = -416.03038231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16358 total energy-change (2. order) :-0.2508918E+00 (-0.2595262E-02) number of electron 674.0000011 magnetization 4.6238770 augmentation part 200.1285577 magnetization 3.8382737 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.012708 electrons x Angstroem Tr[quadrupol] -14257.368636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.290006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21944E+00 rms(broyden)= 0.21944E+00 rms(prec ) = 0.23078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 17.0780 3.5418 3.5418 2.2567 2.2567 1.3794 1.2521 1.2521 0.8588 0.8588 0.7823 0.7823 0.7272 0.7272 0.6021 0.5020 0.4400 0.4400 0.1170 0.3601 0.3105 0.3105 0.2987 0.2987 0.2577 0.2480 0.2480 0.2120 0.2141 0.1966 0.1862 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36237284 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407082.82164991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51658492 PAW double counting = 61577.49325456 -59955.38016649 entropy T*S EENTRO = 0.00617516 eigenvalues EBANDS = -2381.86010482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27985708 eV energy without entropy = -416.28603225 energy(sigma->0) = -416.28191547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17432 total energy-change (2. order) :-0.3650733E+00 (-0.5860786E-02) number of electron 674.0000011 magnetization 1.4035069 augmentation part 200.1922712 magnetization 0.8649702 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.035083 electrons x Angstroem Tr[quadrupol] -14256.193702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -0.591265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15182E+00 rms(broyden)= 0.15181E+00 rms(prec ) = 0.16139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 19.5049 3.4022 3.4022 2.4181 2.4181 1.3289 1.2908 1.2908 0.9010 0.9010 0.7535 0.7535 0.7185 0.7185 0.6105 0.6105 0.4626 0.4626 0.1170 0.3803 0.3803 0.3181 0.3018 0.3018 0.2754 0.2541 0.2479 0.2479 0.2119 0.2143 0.1966 0.1862 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06108246 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407038.95919936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82522378 PAW double counting = 61666.69907383 -60045.46337965 entropy T*S EENTRO = 0.00223088 eigenvalues EBANDS = -2424.21363899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64493040 eV energy without entropy = -416.64716128 energy(sigma->0) = -416.64567402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16879 total energy-change (2. order) :-0.2260565E+00 (-0.3793384E-02) number of electron 674.0000011 magnetization 0.2927450 augmentation part 200.2419306 magnetization 0.4586580 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.000349 electrons x Angstroem Tr[quadrupol] -14255.495650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.018378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18455E+00 rms(broyden)= 0.18455E+00 rms(prec ) = 0.21866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 20.8139 3.3315 3.3315 2.4946 2.4946 1.3200 1.3200 1.3476 0.9089 0.9089 0.7788 0.7788 0.7250 0.7250 0.6935 0.6935 0.4896 0.4214 0.4214 0.1170 0.3584 0.3292 0.3055 0.3055 0.2913 0.2676 0.2469 0.2469 0.2301 0.2119 0.2142 0.1966 0.1861 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67076091 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -407011.55782171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41225037 PAW double counting = 61675.69280137 -60054.83253224 entropy T*S EENTRO = 0.00079599 eigenvalues EBANDS = -2451.66091821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87098687 eV energy without entropy = -416.87178286 energy(sigma->0) = -416.87125220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15483 total energy-change (2. order) :-0.9194425E-02 (-0.1360818E-02) number of electron 674.0000011 magnetization 0.1317722 augmentation part 200.2476557 magnetization 0.5283325 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.028978 electrons x Angstroem Tr[quadrupol] -14255.074069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.661296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16173E+00 rms(broyden)= 0.16173E+00 rms(prec ) = 0.17899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 21.4298 3.3031 3.3031 2.5467 2.5467 1.4162 1.3205 1.3205 0.9064 0.9064 0.7928 0.7928 0.7397 0.7397 0.7376 0.7376 0.5145 0.4152 0.4152 0.1170 0.3624 0.3624 0.3136 0.3136 0.2947 0.2843 0.2525 0.2487 0.2487 0.2142 0.2120 0.1966 0.1864 0.1829 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99106266 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406998.25128965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35144397 PAW double counting = 61677.84448763 -60057.00369273 entropy T*S EENTRO = 0.00098351 eigenvalues EBANDS = -2464.21685334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88018130 eV energy without entropy = -416.88116481 energy(sigma->0) = -416.88050913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14921 total energy-change (2. order) :-0.1856703E+00 (-0.9375858E-03) number of electron 674.0000011 magnetization 0.1823959 augmentation part 200.2399451 magnetization 0.5920974 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.002802 electrons x Angstroem Tr[quadrupol] -14254.737041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.147537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13544E+00 rms(broyden)= 0.13544E+00 rms(prec ) = 0.15592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 22.0291 3.2874 3.2874 2.5978 2.5978 1.6855 1.2694 1.2694 1.0170 0.8479 0.8479 0.7361 0.7361 0.7659 0.7659 0.7495 0.5443 0.5443 0.4691 0.4691 0.1170 0.3711 0.3432 0.3057 0.3057 0.3087 0.2677 0.2496 0.2496 0.2425 0.2119 0.2143 0.1966 0.1861 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50484602 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406988.47605076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15823808 PAW double counting = 61683.13583757 -60062.24013224 entropy T*S EENTRO = 0.00165505 eigenvalues EBANDS = -2474.55392202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06585164 eV energy without entropy = -417.06750669 energy(sigma->0) = -417.06640332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15317 total energy-change (2. order) :-0.1310134E+00 (-0.1426069E-02) number of electron 674.0000011 magnetization 0.3607279 augmentation part 200.2270014 magnetization 0.7154204 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.009025 electrons x Angstroem Tr[quadrupol] -14254.275014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.582917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98029E-01 rms(broyden)= 0.98027E-01 rms(prec ) = 0.10194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 22.2771 3.3059 3.3059 2.6384 2.6384 1.9375 1.2582 1.2582 1.1871 0.8950 0.8950 0.7674 0.7674 0.7175 0.7175 0.6843 0.6843 0.6096 0.4510 0.4510 0.3856 0.3856 0.1170 0.3183 0.3049 0.3049 0.2895 0.2679 0.2467 0.2467 0.2465 0.2142 0.2120 0.1966 0.1862 0.1653 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06946429 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406977.18295683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02954662 PAW double counting = 61689.41082984 -60068.42716984 entropy T*S EENTRO = 0.00133953 eigenvalues EBANDS = -2485.50159530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19686502 eV energy without entropy = -417.19820455 energy(sigma->0) = -417.19731153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14787 total energy-change (2. order) :-0.1322584E+00 (-0.9539501E-03) number of electron 674.0000011 magnetization 1.3323308 augmentation part 200.2177459 magnetization 1.5863081 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.023934 electrons x Angstroem Tr[quadrupol] -14253.861210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.617357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84499E-01 rms(broyden)= 0.84497E-01 rms(prec ) = 0.89487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 22.0928 3.3442 3.3442 2.9732 2.3740 1.8316 1.4411 1.1734 1.1734 1.0158 1.0158 0.8012 0.8012 0.7121 0.7121 0.7579 0.7579 0.6217 0.5378 0.4514 0.4514 0.1170 0.3586 0.3586 0.3064 0.3064 0.3046 0.2768 0.2585 0.2484 0.2484 0.2423 0.2120 0.2142 0.1966 0.1861 0.1656 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03500937 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406967.87039134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90165579 PAW double counting = 61688.51391711 -60067.42041408 entropy T*S EENTRO = 0.00066667 eigenvalues EBANDS = -2493.89324357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32912340 eV energy without entropy = -417.32979008 energy(sigma->0) = -417.32934563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14653 total energy-change (2. order) :-0.3868504E-01 (-0.1094980E-02) number of electron 674.0000011 magnetization 1.6534852 augmentation part 200.2150129 magnetization 1.6252940 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.030912 electrons x Angstroem Tr[quadrupol] -14253.373470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -2.088901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83693E-01 rms(broyden)= 0.83692E-01 rms(prec ) = 0.89083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 22.1012 3.3500 3.3500 3.2009 2.2808 2.2808 1.4383 1.2682 1.2682 1.0982 0.8265 0.8265 0.7242 0.7242 0.7671 0.7671 0.6844 0.6757 0.6757 0.4592 0.4592 0.4172 0.1170 0.3842 0.3055 0.3055 0.3218 0.3101 0.2708 0.2589 0.2474 0.2474 0.2421 0.2120 0.2142 0.1966 0.1861 0.1655 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56345409 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406954.06478136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81797312 PAW double counting = 61698.65294481 -60077.53817737 entropy T*S EENTRO = -0.00080008 eigenvalues EBANDS = -2507.20209831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36780844 eV energy without entropy = -417.36700836 energy(sigma->0) = -417.36754175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13354 total energy-change (2. order) :-0.2245044E-02 (-0.4872502E-03) number of electron 674.0000011 magnetization 1.1634549 augmentation part 200.2106322 magnetization 0.9859355 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.039747 electrons x Angstroem Tr[quadrupol] -14253.087083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -2.567318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81585E-01 rms(broyden)= 0.81584E-01 rms(prec ) = 0.85212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 22.3195 3.3438 3.3438 3.2828 2.4304 2.4304 1.3741 1.3741 1.3294 1.0320 0.8904 0.8904 0.7803 0.7803 0.7162 0.7162 0.7233 0.7233 0.7029 0.5315 0.4449 0.4449 0.1170 0.3833 0.3833 0.3437 0.3052 0.3052 0.3092 0.2727 0.2582 0.2472 0.2472 0.2407 0.2120 0.2142 0.1966 0.1861 0.1655 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08501947 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406946.25328160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81226596 PAW double counting = 61691.20539468 -60069.99531366 entropy T*S EENTRO = -0.00059233 eigenvalues EBANDS = -2514.62722265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37005349 eV energy without entropy = -417.36946115 energy(sigma->0) = -417.36985604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12086 total energy-change (2. order) :-0.6098918E-01 (-0.2425896E-03) number of electron 674.0000011 magnetization 0.8199353 augmentation part 200.2120847 magnetization 0.6987945 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.047783 electrons x Angstroem Tr[quadrupol] -14252.953412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -2.943816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63468E-01 rms(broyden)= 0.63468E-01 rms(prec ) = 0.68458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 22.5399 4.4287 3.3469 3.3469 2.3458 2.3458 1.4599 1.4009 1.4009 1.1404 1.1404 0.8786 0.8786 0.7826 0.7826 0.7180 0.7180 0.6982 0.6982 0.6228 0.4495 0.4495 0.4672 0.1170 0.3674 0.3480 0.3044 0.3044 0.3118 0.2920 0.2709 0.2555 0.2470 0.2470 0.2404 0.2120 0.2142 0.1966 0.1861 0.1655 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70849999 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406942.43821253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76014298 PAW double counting = 61676.92688707 -60055.64729077 entropy T*S EENTRO = -0.00024869 eigenvalues EBANDS = -2518.14449737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43104266 eV energy without entropy = -417.43079397 energy(sigma->0) = -417.43095977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13690 total energy-change (2. order) :-0.7160913E-01 (-0.8765454E-03) number of electron 674.0000011 magnetization 1.0076038 augmentation part 200.2201483 magnetization 0.8924033 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.059824 electrons x Angstroem Tr[quadrupol] -14252.526242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -3.507117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52042E-01 rms(broyden)= 0.52042E-01 rms(prec ) = 0.57318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 22.5890 5.5098 3.3462 3.3462 2.2669 2.2669 1.9139 1.2730 1.2730 1.2863 1.2863 0.8709 0.8709 0.7732 0.7732 0.7174 0.7174 0.6949 0.6949 0.6305 0.5195 0.4531 0.4531 0.3886 0.3886 0.1170 0.3409 0.3055 0.3055 0.3059 0.2798 0.2606 0.2480 0.2480 0.2498 0.2430 0.2120 0.2142 0.1966 0.1861 0.1655 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14516158 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406929.22040159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64916475 PAW double counting = 61674.73043749 -60053.48553276 entropy T*S EENTRO = 0.00007117 eigenvalues EBANDS = -2530.72522910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50265180 eV energy without entropy = -417.50272297 energy(sigma->0) = -417.50267552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13161 total energy-change (2. order) :-0.6870874E-01 (-0.6293373E-03) number of electron 674.0000011 magnetization 0.7291620 augmentation part 200.2269908 magnetization 0.5382263 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.070752 electrons x Angstroem Tr[quadrupol] -14252.206695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -3.725546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42729E-01 rms(broyden)= 0.42728E-01 rms(prec ) = 0.47383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 22.9907 7.4302 3.3446 3.3446 2.4104 2.4104 2.2254 1.2778 1.2778 1.3097 1.3097 0.8747 0.8747 0.8412 0.8412 0.7211 0.7211 0.7320 0.7320 0.6405 0.6405 0.4900 0.4492 0.4492 0.1170 0.3645 0.3645 0.3059 0.3059 0.3199 0.3149 0.2696 0.2636 0.2467 0.2467 0.2483 0.2394 0.2120 0.2142 0.1966 0.1861 0.1655 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92669025 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406918.21604335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52707512 PAW double counting = 61681.65004331 -60060.46283361 entropy T*S EENTRO = -0.00003358 eigenvalues EBANDS = -2541.39993534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57136054 eV energy without entropy = -417.57132696 energy(sigma->0) = -417.57134935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12350 total energy-change (2. order) :-0.1606744E+00 (-0.3616832E-03) number of electron 674.0000011 magnetization 0.3629350 augmentation part 200.2297423 magnetization 0.2143136 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.079547 electrons x Angstroem Tr[quadrupol] -14252.000632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction -3.951320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34898E-01 rms(broyden)= 0.34897E-01 rms(prec ) = 0.37964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 23.4140 8.7417 3.3460 3.3460 2.4009 2.4009 2.2621 1.4110 1.4110 1.2567 1.2567 0.9497 0.9497 0.8323 0.8323 0.7209 0.7209 0.7410 0.7410 0.6418 0.6418 0.5345 0.4493 0.4493 0.4136 0.1170 0.3743 0.3355 0.3296 0.3054 0.3054 0.3032 0.2732 0.2589 0.2477 0.2477 0.2420 0.2420 0.2120 0.2142 0.1966 0.1861 0.1655 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.70087835 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406911.49332998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34243655 PAW double counting = 61681.39709621 -60060.22058313 entropy T*S EENTRO = -0.00002782 eigenvalues EBANDS = -2547.86218175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73203492 eV energy without entropy = -417.73200710 energy(sigma->0) = -417.73202565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.1038781E+00 (-0.9860965E-04) number of electron 674.0000011 magnetization 0.0506533 augmentation part 200.2282232 magnetization -0.0276352 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.087590 electrons x Angstroem Tr[quadrupol] -14251.966281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -4.089507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21289E-01 rms(broyden)= 0.21289E-01 rms(prec ) = 0.24606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 23.6671 8.6553 3.3678 3.3678 2.2027 2.2027 1.4504 1.4504 1.2829 1.0992 1.0992 0.7445 0.7445 0.7559 0.7559 0.6886 0.6886 0.6717 0.4687 0.4261 0.4261 0.1476 0.3682 0.3475 0.3475 0.3469 0.1651 0.1828 0.1858 0.1990 0.2286 0.2286 0.2121 0.2995 0.2715 0.2715 0.2798 0.2560 0.2430 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56265215 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406910.55909647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24948837 PAW double counting = 61676.59535213 -60055.38395510 entropy T*S EENTRO = -0.00017039 eigenvalues EBANDS = -2548.70386042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83591307 eV energy without entropy = -417.83574268 energy(sigma->0) = -417.83585627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.1310522E-01 (-0.5451562E-04) number of electron 674.0000011 magnetization 0.0257639 augmentation part 200.2222098 magnetization 0.0173817 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.092685 electrons x Angstroem Tr[quadrupol] -14252.066398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -4.050850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11690E-01 rms(broyden)= 0.11689E-01 rms(prec ) = 0.13286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 23.9276 9.6504 3.3695 3.3695 2.2480 2.1058 2.1058 1.3040 1.1093 1.1093 0.7493 0.7493 0.9103 0.9103 0.7507 0.7507 0.7561 0.7561 0.4959 0.4353 0.4353 0.4230 0.3546 0.3546 0.3436 0.3436 0.1504 0.1652 0.2281 0.2281 0.1852 0.1852 0.1988 0.2122 0.2884 0.2833 0.2690 0.2690 0.2565 0.2399 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60128201 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406914.10166086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27402383 PAW double counting = 61669.70618722 -60048.41892653 entropy T*S EENTRO = -0.00008100 eigenvalues EBANDS = -2545.31351963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84901829 eV energy without entropy = -417.84893729 energy(sigma->0) = -417.84899129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.1138877E-01 (-0.2409373E-04) number of electron 674.0000011 magnetization 0.0095070 augmentation part 200.2198573 magnetization 0.0075398 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100615 electrons x Angstroem Tr[quadrupol] -14252.101309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -3.797059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91882E-02 rms(broyden)= 0.91878E-02 rms(prec ) = 0.11197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5513 24.0853 10.3047 3.3709 3.3709 2.3369 2.3369 2.1782 1.2912 1.1179 1.1179 1.0506 1.0506 0.7506 0.7506 0.7458 0.7458 0.7402 0.7402 0.5988 0.4732 0.4214 0.4214 0.3735 0.3735 0.3511 0.3511 0.1456 0.3195 0.1655 0.1772 0.2266 0.2266 0.1862 0.1978 0.2121 0.2833 0.2833 0.2717 0.2717 0.2567 0.2399 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85502845 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406914.65015459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26910437 PAW double counting = 61670.42500180 -60049.12330076 entropy T*S EENTRO = -0.00015560 eigenvalues EBANDS = -2545.03960738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86040706 eV energy without entropy = -417.86025146 energy(sigma->0) = -417.86035519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9864 total energy-change (2. order) :-0.2168926E-02 (-0.1205418E-04) number of electron 674.0000011 magnetization -0.0229659 augmentation part 200.2200623 magnetization -0.0201552 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.104985 electrons x Angstroem Tr[quadrupol] -14252.134782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -3.648741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67932E-02 rms(broyden)= 0.67930E-02 rms(prec ) = 0.77016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 24.1574 10.5499 3.3728 3.3728 2.4945 2.4945 1.9181 1.2879 1.2650 1.2650 1.0387 1.0387 0.7510 0.7510 0.7377 0.7377 0.7752 0.6739 0.6739 0.5063 0.4749 0.4288 0.4288 0.3532 0.3532 0.3449 0.3449 0.1461 0.3071 0.2806 0.2806 0.1654 0.1781 0.2288 0.2288 0.1862 0.1980 0.2121 0.2763 0.2640 0.2555 0.2399 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00331969 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406915.40696256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27158492 PAW double counting = 61670.80118488 -60049.49807813 entropy T*S EENTRO = -0.00011905 eigenvalues EBANDS = -2544.43718238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86257598 eV energy without entropy = -417.86245693 energy(sigma->0) = -417.86253630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8483 total energy-change (2. order) :-0.8450127E-03 (-0.5063858E-05) number of electron 674.0000011 magnetization -0.0232829 augmentation part 200.2211794 magnetization -0.0145704 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.107860 electrons x Angstroem Tr[quadrupol] -14252.168106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction -3.426850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59202E-02 rms(broyden)= 0.59201E-02 rms(prec ) = 0.64887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 24.1589 10.7586 3.3740 3.3740 2.5815 2.5815 1.8663 1.4143 1.4143 1.2955 1.0588 1.0588 0.7485 0.7485 0.8145 0.8145 0.7487 0.7487 0.6415 0.6415 0.4809 0.4312 0.4312 0.3719 0.3719 0.3444 0.3444 0.1460 0.3361 0.1655 0.1777 0.1861 0.2277 0.2277 0.1979 0.2121 0.2785 0.2785 0.2937 0.2772 0.2588 0.2538 0.2400 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22519320 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406916.00774876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27263411 PAW double counting = 61670.45405266 -60049.15351263 entropy T*S EENTRO = -0.00010014 eigenvalues EBANDS = -2544.05761609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86342100 eV energy without entropy = -417.86332086 energy(sigma->0) = -417.86338762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7448 total energy-change (2. order) :-0.5801574E-03 (-0.2500635E-05) number of electron 674.0000011 magnetization 0.0288857 augmentation part 200.2212729 magnetization 0.0352674 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.110626 electrons x Angstroem Tr[quadrupol] -14252.206097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction -3.184652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47796E-02 rms(broyden)= 0.47795E-02 rms(prec ) = 0.50789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 18.9704 10.4941 3.3222 3.3222 2.5864 2.1146 2.1146 1.1388 1.0406 1.0406 0.8352 0.8352 0.7053 0.7053 0.7098 0.7098 0.6696 0.5835 0.4410 0.4410 0.1405 0.3840 0.3387 0.3387 0.3640 0.3580 0.3172 0.1650 0.1795 0.1850 0.1969 0.2868 0.2291 0.2291 0.2675 0.2675 0.2610 0.2487 0.2390 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.46737283 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406916.86368606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27525136 PAW double counting = 61670.26709519 -60048.96736840 entropy T*S EENTRO = -0.00012784 eigenvalues EBANDS = -2543.44621488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86400115 eV energy without entropy = -417.86387331 energy(sigma->0) = -417.86395854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7226 total energy-change (2. order) :-0.6018408E-03 (-0.2450475E-05) number of electron 674.0000011 magnetization 0.0100653 augmentation part 200.2203600 magnetization 0.0033570 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.112622 electrons x Angstroem Tr[quadrupol] -14252.230292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -2.906089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42625E-02 rms(broyden)= 0.42624E-02 rms(prec ) = 0.49970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 19.2597 10.4970 3.4868 3.4868 2.6046 2.0610 2.0610 1.8011 1.0187 1.0187 0.8437 0.8437 0.7118 0.7118 0.6806 0.6806 0.6405 0.6405 0.5341 0.4484 0.1443 0.3808 0.3808 0.3377 0.3377 0.3595 0.3342 0.1650 0.3075 0.1848 0.1848 0.1982 0.2793 0.2679 0.2679 0.2612 0.2308 0.2308 0.2349 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74592329 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406917.27208151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27688534 PAW double counting = 61670.70616179 -60049.40563464 entropy T*S EENTRO = -0.00016927 eigenvalues EBANDS = -2543.31936466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86460299 eV energy without entropy = -417.86443373 energy(sigma->0) = -417.86454657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.4443304E-03 (-0.1369818E-05) number of electron 674.0000011 magnetization -0.0064319 augmentation part 200.2206588 magnetization -0.0095141 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.114211 electrons x Angstroem Tr[quadrupol] -14252.285691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -2.265569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24705E-02 rms(broyden)= 0.24704E-02 rms(prec ) = 0.26260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 19.3800 10.5140 3.4761 3.4761 2.6095 2.0635 2.0635 1.8678 1.0227 1.0227 0.8522 0.8522 0.7502 0.7502 0.6522 0.6522 0.7004 0.7004 0.6414 0.5332 0.4320 0.1382 0.3432 0.3432 0.3756 0.3756 0.3577 0.1650 0.3248 0.1761 0.1853 0.1975 0.2077 0.3041 0.2691 0.2691 0.2730 0.2566 0.2478 0.2478 0.2399 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38643242 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406918.07194468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27991577 PAW double counting = 61670.47975709 -60049.18252473 entropy T*S EENTRO = -0.00014456 eigenvalues EBANDS = -2543.16021527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86504732 eV energy without entropy = -417.86490276 energy(sigma->0) = -417.86499914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6689 total energy-change (2. order) :-0.3537086E-03 (-0.9200703E-06) number of electron 674.0000011 magnetization -0.0062157 augmentation part 200.2204686 magnetization -0.0049284 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.115569 electrons x Angstroem Tr[quadrupol] -14252.332863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000391 eV added-field ion interaction -1.602887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16164E-02 rms(broyden)= 0.16162E-02 rms(prec ) = 0.17526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 19.6167 10.5120 3.4762 3.4762 2.7214 2.1676 2.1286 2.1286 1.0949 1.0949 1.0301 0.8287 0.8287 0.7271 0.7271 0.6687 0.6687 0.6828 0.6828 0.5749 0.4510 0.1353 0.3767 0.3767 0.3598 0.3325 0.3325 0.3384 0.1650 0.1732 0.1852 0.1971 0.3071 0.2096 0.2839 0.2493 0.2493 0.2676 0.2676 0.2605 0.2521 0.2403 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04910497 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406918.60782212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28211433 PAW double counting = 61670.44385268 -60049.14865916 entropy T*S EENTRO = -0.00015438 eigenvalues EBANDS = -2543.28751400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86540103 eV energy without entropy = -417.86524665 energy(sigma->0) = -417.86534957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6915 total energy-change (2. order) :-0.5771258E-03 (-0.9678258E-06) number of electron 674.0000011 magnetization 0.0039009 augmentation part 200.2204666 magnetization 0.0053048 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.116662 electrons x Angstroem Tr[quadrupol] -14252.485064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction 1.166564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80184E-03 rms(broyden)= 0.80158E-03 rms(prec ) = 0.88457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 19.7187 10.6456 3.5229 3.5229 2.9648 2.4661 2.0150 2.0150 1.3881 1.1029 1.1029 0.8327 0.8327 0.6740 0.6740 0.7063 0.7063 0.6984 0.6984 0.5569 0.5569 0.4498 0.1354 0.3776 0.3776 0.3285 0.3285 0.3579 0.3398 0.1650 0.1723 0.1856 0.1964 0.2052 0.3047 0.2493 0.2493 0.2682 0.2682 0.2734 0.2586 0.2401 0.2457 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81854867 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.06527173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28329205 PAW double counting = 61670.57352259 -60049.28156815 entropy T*S EENTRO = -0.00014985 eigenvalues EBANDS = -2545.59802838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86597816 eV energy without entropy = -417.86582831 energy(sigma->0) = -417.86592821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6573 total energy-change (2. order) :-0.4224593E-03 (-0.5711090E-06) number of electron 674.0000011 magnetization 0.0165593 augmentation part 200.2202957 magnetization 0.0154827 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.116750 electrons x Angstroem Tr[quadrupol] -14252.543003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction 2.212453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81072E-03 rms(broyden)= 0.81048E-03 rms(prec ) = 0.91203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 13.0484 4.2330 3.1105 2.5566 2.5566 2.1146 2.1146 1.7753 1.2039 1.2039 1.2862 0.9275 0.6874 0.6874 0.7333 0.7333 0.6631 0.5679 0.5679 0.5694 0.4396 0.1206 0.3881 0.3536 0.3536 0.3463 0.1651 0.1690 0.1864 0.3153 0.3052 0.2106 0.2337 0.2337 0.2754 0.2709 0.2409 0.2409 0.2467 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.86443723 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.33528378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28388997 PAW double counting = 61670.57616817 -60049.28489171 entropy T*S EENTRO = -0.00015735 eigenvalues EBANDS = -2546.37423980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86640062 eV energy without entropy = -417.86624327 energy(sigma->0) = -417.86634817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6630 total energy-change (2. order) :-0.3966384E-03 (-0.7994123E-06) number of electron 674.0000011 magnetization 0.0150054 augmentation part 200.2201542 magnetization 0.0101616 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.120866 electrons x Angstroem Tr[quadrupol] -14252.250773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -3.479443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36808E-02 rms(broyden)= 0.36805E-02 rms(prec ) = 0.52997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1660 13.0561 4.1694 3.5712 2.3924 2.3924 2.1517 2.1517 2.2335 1.1757 1.1757 1.0994 1.0994 0.9341 0.6915 0.6915 0.7255 0.6646 0.5781 0.5781 0.5920 0.0251 0.4188 0.4188 0.3993 0.3993 0.3654 0.1649 0.1649 0.3409 0.1859 0.2047 0.3009 0.3009 0.2212 0.2765 0.2717 0.2567 0.2388 0.2388 0.2476 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17251327 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.44721594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28347491 PAW double counting = 61670.36605126 -60049.07398000 entropy T*S EENTRO = -0.00016052 eigenvalues EBANDS = -2540.57115689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86679726 eV energy without entropy = -417.86663674 energy(sigma->0) = -417.86674375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5285 total energy-change (2. order) :-0.1006976E-03 (-0.2758912E-06) number of electron 674.0000011 magnetization 0.0152373 augmentation part 200.2200926 magnetization 0.0108217 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.123324 electrons x Angstroem Tr[quadrupol] -14252.123449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000445 eV added-field ion interaction -6.125887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43277E-02 rms(broyden)= 0.43277E-02 rms(prec ) = 0.63659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 13.0273 4.1885 3.5847 2.3322 2.3322 2.1537 2.1537 2.2329 1.1555 1.1555 1.1595 1.1595 0.9265 0.6885 0.6885 0.7251 0.6781 0.5901 0.5901 0.5910 0.0097 0.4731 0.4012 0.4012 0.3866 0.3731 0.3423 0.1648 0.1648 0.1860 0.3083 0.3038 0.2095 0.2095 0.2733 0.2733 0.2255 0.2561 0.2523 0.2386 0.2386 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.52605173 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.59503752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28406543 PAW double counting = 61670.34705748 -60049.05568471 entropy T*S EENTRO = -0.00016642 eigenvalues EBANDS = -2537.77686059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86689795 eV energy without entropy = -417.86673153 energy(sigma->0) = -417.86684248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4785 total energy-change (2. order) :-0.1849474E-04 (-0.1533645E-06) number of electron 674.0000011 magnetization 0.0141185 augmentation part 200.2200565 magnetization 0.0096172 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.124831 electrons x Angstroem Tr[quadrupol] -14252.046961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -7.690554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57244E-02 rms(broyden)= 0.57243E-02 rms(prec ) = 0.84369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 13.0268 4.1567 4.1567 2.3298 2.3298 2.3542 2.1531 2.1531 1.1558 1.1558 1.1624 1.1624 1.1773 0.6771 0.6771 0.7761 0.0098 0.6495 0.6495 0.5653 0.5653 0.5333 0.5333 0.3686 0.3686 0.3785 0.3623 0.1648 0.1644 0.3224 0.1860 0.3033 0.2949 0.2095 0.2095 0.2732 0.2732 0.2229 0.2556 0.2520 0.2395 0.2395 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96137298 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.59133409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28404604 PAW double counting = 61670.34681984 -60049.05539445 entropy T*S EENTRO = -0.00017107 eigenvalues EBANDS = -2536.21593234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86691645 eV energy without entropy = -417.86674537 energy(sigma->0) = -417.86685942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) :-0.1133094E-03 (-0.7168341E-07) number of electron 674.0000011 magnetization 0.0130430 augmentation part 200.2200490 magnetization 0.0087976 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.125110 electrons x Angstroem Tr[quadrupol] -14252.030164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -8.080976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49815E-02 rms(broyden)= 0.49815E-02 rms(prec ) = 0.73482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 13.0504 4.7147 4.2158 2.2465 2.2465 2.4352 2.0649 2.0649 1.7444 1.2669 1.2669 1.0185 1.0185 0.6841 0.6841 0.8097 0.6775 0.6775 0.5943 0.5943 0.0102 0.5613 0.5149 0.3556 0.3556 0.3832 0.3832 0.1646 0.1643 0.3281 0.3281 0.1860 0.1956 0.3033 0.2188 0.2188 0.2927 0.2748 0.2748 0.2562 0.2562 0.2369 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57094889 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.70703071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28427413 PAW double counting = 61670.25590783 -60048.96473540 entropy T*S EENTRO = -0.00016916 eigenvalues EBANDS = -2535.70990199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86702976 eV energy without entropy = -417.86686059 energy(sigma->0) = -417.86697337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3897 total energy-change (2. order) :-0.1019597E-03 (-0.8041167E-07) number of electron 674.0000011 magnetization 0.0124222 augmentation part 200.2200666 magnetization 0.0084612 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.124859 electrons x Angstroem Tr[quadrupol] -14252.032248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -8.064782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41474E-02 rms(broyden)= 0.41474E-02 rms(prec ) = 0.61210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0505 12.5227 3.6242 2.3128 2.3128 2.4080 1.5108 1.5108 1.3678 1.3678 1.0647 0.9495 0.6557 0.6557 0.0090 0.7205 0.7205 0.6222 0.6222 0.6375 0.6375 0.5365 0.4568 0.3768 0.3768 0.1637 0.1650 0.1827 0.1863 0.3411 0.3262 0.3262 0.3039 0.2927 0.2728 0.2595 0.2568 0.2328 0.2491 0.2431 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58714476 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.80560509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28440342 PAW double counting = 61670.17235815 -60048.88129466 entropy T*S EENTRO = -0.00016778 eigenvalues EBANDS = -2535.62764717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86713172 eV energy without entropy = -417.86696394 energy(sigma->0) = -417.86707579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4744 total energy-change (2. order) :-0.6778973E-04 (-0.1285795E-06) number of electron 674.0000011 magnetization 0.0089807 augmentation part 200.2201076 magnetization 0.0053084 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.124191 electrons x Angstroem Tr[quadrupol] -14252.034165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -8.021638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29220E-02 rms(broyden)= 0.29219E-02 rms(prec ) = 0.42927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0689 12.5229 4.8850 2.1297 2.1297 2.5171 1.7387 1.7387 1.2199 1.1719 1.0842 1.0842 0.6845 0.6845 0.7441 0.7441 0.7482 0.0082 0.6717 0.6155 0.6155 0.5414 0.4366 0.3806 0.3806 0.1637 0.1647 0.1755 0.1860 0.3490 0.3216 0.3216 0.3283 0.3033 0.2876 0.2730 0.2288 0.2590 0.2533 0.2489 0.2432 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63029378 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.87182328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28442455 PAW double counting = 61670.14354594 -60048.85243408 entropy T*S EENTRO = -0.00016261 eigenvalues EBANDS = -2535.60472046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86719951 eV energy without entropy = -417.86703690 energy(sigma->0) = -417.86714531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5331 total energy-change (2. order) :-0.6070671E-04 (-0.1861481E-06) number of electron 674.0000011 magnetization 0.0033804 augmentation part 200.2201548 magnetization 0.0005658 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.123558 electrons x Angstroem Tr[quadrupol] -14252.054581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -7.612101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18781E-02 rms(broyden)= 0.18780E-02 rms(prec ) = 0.27292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 12.5218 5.5755 2.2902 2.2902 2.6264 1.7055 1.7055 1.3275 1.1373 1.0328 1.0328 0.7198 0.7198 0.7697 0.7697 0.0092 0.6989 0.6989 0.5995 0.5995 0.6329 0.5424 0.4409 0.3794 0.3794 0.1637 0.1645 0.1762 0.1861 0.3387 0.3262 0.3262 0.3051 0.2895 0.2783 0.2783 0.2298 0.2592 0.2522 0.2486 0.2363 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.03983574 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.95674677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28454303 PAW double counting = 61670.05079523 -60048.75982323 entropy T*S EENTRO = -0.00015944 eigenvalues EBANDS = -2535.92938143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86726021 eV energy without entropy = -417.86710077 energy(sigma->0) = -417.86720707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4421 total energy-change (2. order) :-0.1531192E-04 (-0.1030322E-06) number of electron 674.0000011 magnetization 0.0023820 augmentation part 200.2202152 magnetization 0.0010322 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.122923 electrons x Angstroem Tr[quadrupol] -14252.074099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction -7.206232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92359E-03 rms(broyden)= 0.92334E-03 rms(prec ) = 0.13316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0828 12.5343 5.9612 2.3007 2.3007 2.6296 1.7531 1.7531 1.0967 1.0967 1.0881 1.0881 0.8780 0.8780 0.6672 0.6672 0.7235 0.7235 0.6911 0.6424 0.6424 0.0098 0.5301 0.4563 0.4538 0.3777 0.3777 0.1636 0.1647 0.1753 0.1856 0.1949 0.3374 0.3374 0.3142 0.3030 0.2898 0.2735 0.2688 0.2338 0.2581 0.2525 0.2461 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44570938 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406919.99370576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28460171 PAW double counting = 61670.00549880 -60048.71477516 entropy T*S EENTRO = -0.00015433 eigenvalues EBANDS = -2536.29812681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86727553 eV energy without entropy = -417.86712120 energy(sigma->0) = -417.86722408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3703 total energy-change (2. order) :-0.6410322E-05 (-0.6116135E-07) number of electron 674.0000011 magnetization 0.0023820 augmentation part 200.2202152 magnetization 0.0010322 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.122422 electrons x Angstroem Tr[quadrupol] -14252.092837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000438 eV added-field ion interaction -6.811613 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.84033173 Ewald energy TEWEN = 357013.45304334 -Hartree energ DENC = -406920.00809757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28464926 PAW double counting = 61670.01594066 -60048.72529227 entropy T*S EENTRO = -0.00015322 eigenvalues EBANDS = -2536.67833718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86728194 eV energy without entropy = -417.86712872 energy(sigma->0) = -417.86723086 -------------------------------------------------------------------------------------------------------- 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 -73.8349 2 -73.8363 3 -73.8350 4 -73.8368 5 -73.8232 6 -73.8102 7 -73.8204 8 -73.8263 9 -73.8417 10 -73.8293 11 -73.8442 12 -73.8131 13 -73.8360 14 -73.8394 15 -73.8444 16 -73.8328 17 -74.3632 18 -74.3651 19 -74.3485 20 -74.3379 21 -74.3655 22 -74.3596 23 -74.3454 24 -74.3619 25 -74.3303 26 -74.3554 27 -74.3544 28 -74.3585 29 -74.3676 30 -74.3646 31 -74.3605 32 -74.3258 33 -74.3611 34 -74.3503 35 -74.3655 36 -74.3680 37 -74.3627 38 -74.3582 39 -74.3592 40 -74.3656 41 -74.3393 42 -74.3493 43 -74.3475 44 -74.3380 45 -74.3341 46 -74.3548 47 -74.3864 48 -74.3535 49 -73.8459 50 -73.8607 51 -73.8536 52 -73.8713 53 -74.2317 54 -73.8309 55 -73.8478 56 -73.8655 57 -73.8704 58 -73.8525 59 -73.8579 60 -73.8517 61 -73.8690 62 -73.8329 63 -73.8267 64 -73.8700 65 -40.0449 66 -40.0640 67 -39.6171 68 -40.7954 69 -76.9832 70 -77.2370 71 -76.9591 72 -75.9621 73 -95.1143 E-fermi : -0.1883 XC(G=0): -5.1228 alpha+bet : -5.3939 Fermi energy: -0.1882584940 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6276 1.00000 2 -21.6510 1.00000 3 -21.1514 1.00000 4 -20.6330 1.00000 5 -12.6486 1.00000 6 -9.7978 1.00000 7 -9.7791 1.00000 8 -9.5091 1.00000 9 -8.4410 1.00000 10 -7.9716 1.00000 11 -7.9523 1.00000 12 -7.9513 1.00000 13 -7.9477 1.00000 14 -7.9431 1.00000 15 -7.9391 1.00000 16 -7.7342 1.00000 17 -7.3163 1.00000 18 -7.2617 1.00000 19 -7.2076 1.00000 20 -7.0302 1.00000 21 -7.0178 1.00000 22 -7.0147 1.00000 23 -6.9579 1.00000 24 -6.8772 1.00000 25 -6.8750 1.00000 26 -6.8730 1.00000 27 -6.8626 1.00000 28 -6.8574 1.00000 29 -6.8573 1.00000 30 -6.8513 1.00000 31 -6.8474 1.00000 32 -6.6307 1.00000 33 -6.4137 1.00000 34 -6.4095 1.00000 35 -6.3959 1.00000 36 -6.1231 1.00000 37 -6.1202 1.00000 38 -6.1134 1.00000 39 -6.1098 1.00000 40 -6.1084 1.00000 41 -6.1068 1.00000 42 -6.1052 1.00000 43 -6.1041 1.00000 44 -6.1012 1.00000 45 -6.1001 1.00000 46 -6.0983 1.00000 47 -6.0969 1.00000 48 -6.0918 1.00000 49 -6.0909 1.00000 50 -6.0821 1.00000 51 -6.0104 1.00000 52 -6.0070 1.00000 53 -6.0037 1.00000 54 -5.9500 1.00000 55 -5.9467 1.00000 56 -5.9398 1.00000 57 -5.9381 1.00000 58 -5.9354 1.00000 59 -5.9290 1.00000 60 -5.7672 1.00000 61 -5.7597 1.00000 62 -5.7561 1.00000 63 -5.7494 1.00000 64 -5.7411 1.00000 65 -5.7302 1.00000 66 -5.6303 1.00000 67 -5.6286 1.00000 68 -5.6229 1.00000 69 -5.6207 1.00000 70 -5.6164 1.00000 71 -5.6136 1.00000 72 -5.5338 1.00000 73 -5.2962 1.00000 74 -5.2776 1.00000 75 -5.2748 1.00000 76 -5.2726 1.00000 77 -5.2692 1.00000 78 -5.2630 1.00000 79 -5.2407 1.00000 80 -5.1842 1.00000 81 -5.1731 1.00000 82 -5.1596 1.00000 83 -5.1196 1.00000 84 -5.1168 1.00000 85 -5.1135 1.00000 86 -5.1076 1.00000 87 -5.1043 1.00000 88 -5.0889 1.00000 89 -5.0762 1.00000 90 -5.0727 1.00000 91 -5.0701 1.00000 92 -5.0692 1.00000 93 -5.0633 1.00000 94 -5.0574 1.00000 95 -4.7819 1.00000 96 -4.6753 1.00000 97 -4.6652 1.00000 98 -4.6628 1.00000 99 -4.6559 1.00000 100 -4.6500 1.00000 101 -4.6312 1.00000 102 -4.6110 1.00000 103 -4.6107 1.00000 104 -4.6090 1.00000 105 -4.6053 1.00000 106 -4.6008 1.00000 107 -4.5995 1.00000 108 -4.5989 1.00000 109 -4.5938 1.00000 110 -4.5932 1.00000 111 -4.5891 1.00000 112 -4.5785 1.00000 113 -4.5289 1.00000 114 -4.4695 1.00000 115 -4.4667 1.00000 116 -4.4656 1.00000 117 -4.4629 1.00000 118 -4.4585 1.00000 119 -4.3868 1.00000 120 -4.1898 1.00000 121 -4.1878 1.00000 122 -4.1850 1.00000 123 -4.1765 1.00000 124 -4.1726 1.00000 125 -4.1715 1.00000 126 -4.1682 1.00000 127 -4.1654 1.00000 128 -4.1528 1.00000 129 -4.0992 1.00000 130 -4.0938 1.00000 131 -4.0812 1.00000 132 -4.0469 1.00000 133 -4.0282 1.00000 134 -4.0219 1.00000 135 -4.0185 1.00000 136 -4.0139 1.00000 137 -4.0123 1.00000 138 -3.9980 1.00000 139 -3.9075 1.00000 140 -3.8893 1.00000 141 -3.8779 1.00000 142 -3.8764 1.00000 143 -3.8722 1.00000 144 -3.8662 1.00000 145 -3.8564 1.00000 146 -3.8526 1.00000 147 -3.8488 1.00000 148 -3.8300 1.00000 149 -3.7831 1.00000 150 -3.7397 1.00000 151 -3.7387 1.00000 152 -3.6480 1.00000 153 -3.6466 1.00000 154 -3.6429 1.00000 155 -3.6395 1.00000 156 -3.6331 1.00000 157 -3.6155 1.00000 158 -3.5481 1.00000 159 -3.5386 1.00000 160 -3.5357 1.00000 161 -3.4069 1.00000 162 -3.3971 1.00000 163 -3.3900 1.00000 164 -3.3865 1.00000 165 -3.3816 1.00000 166 -3.3798 1.00000 167 -3.3158 1.00000 168 -3.2958 1.00000 169 -3.2945 1.00000 170 -3.2918 1.00000 171 -3.2793 1.00000 172 -3.2764 1.00000 173 -3.2686 1.00000 174 -3.2658 1.00000 175 -3.2208 1.00000 176 -3.2173 1.00000 177 -3.2137 1.00000 178 -3.2022 1.00000 179 -3.1948 1.00000 180 -3.1941 1.00000 181 -3.1914 1.00000 182 -3.1879 1.00000 183 -3.1868 1.00000 184 -3.1853 1.00000 185 -3.1810 1.00000 186 -3.1808 1.00000 187 -3.1784 1.00000 188 -3.1770 1.00000 189 -3.1737 1.00000 190 -3.1720 1.00000 191 -3.1662 1.00000 192 -3.1608 1.00000 193 -3.1576 1.00000 194 -3.1534 1.00000 195 -3.0709 1.00000 196 -3.0625 1.00000 197 -3.0538 1.00000 198 -3.0475 1.00000 199 -3.0448 1.00000 200 -3.0397 1.00000 201 -3.0174 1.00000 202 -3.0048 1.00000 203 -2.9972 1.00000 204 -2.9935 1.00000 205 -2.9845 1.00000 206 -2.9588 1.00000 207 -2.9365 1.00000 208 -2.9002 1.00000 209 -2.8939 1.00000 210 -2.8901 1.00000 211 -2.8774 1.00000 212 -2.8714 1.00000 213 -2.8628 1.00000 214 -2.8562 1.00000 215 -2.8303 1.00000 216 -2.7958 1.00000 217 -2.6073 1.00000 218 -2.4900 1.00000 219 -2.4824 1.00000 220 -2.4808 1.00000 221 -2.4752 1.00000 222 -2.4700 1.00000 223 -2.4680 1.00000 224 -2.4404 1.00000 225 -2.4202 1.00000 226 -2.4197 1.00000 227 -2.4139 1.00000 228 -2.4122 1.00000 229 -2.4069 1.00000 230 -2.3942 1.00000 231 -2.3616 1.00000 232 -2.3573 1.00000 233 -2.3506 1.00000 234 -2.2990 1.00000 235 -2.2902 1.00000 236 -2.2582 1.00000 237 -2.2194 1.00000 238 -2.2178 1.00000 239 -2.2059 1.00000 240 -2.2035 1.00000 241 -2.2006 1.00000 242 -2.1877 1.00000 243 -2.1302 1.00000 244 -2.1233 1.00000 245 -2.1218 1.00000 246 -2.1178 1.00000 247 -2.0620 1.00000 248 -2.0262 1.00000 249 -1.8454 1.00000 250 -1.8416 1.00000 251 -1.8396 1.00000 252 -1.8135 1.00000 253 -1.8119 1.00000 254 -1.8104 1.00000 255 -1.7801 1.00000 256 -1.7703 1.00000 257 -1.7600 1.00000 258 -1.7512 1.00000 259 -1.7451 1.00000 260 -1.7372 1.00000 261 -1.7342 1.00000 262 -1.7307 1.00000 263 -1.7103 1.00000 264 -1.7047 1.00000 265 -1.7025 1.00000 266 -1.6995 1.00000 267 -1.6968 1.00000 268 -1.6942 1.00000 269 -1.5461 1.00000 270 -1.5414 1.00000 271 -1.5390 1.00000 272 -1.5246 1.00000 273 -1.5118 1.00000 274 -1.5083 1.00000 275 -1.4842 1.00000 276 -1.4715 1.00000 277 -1.4664 1.00000 278 -1.4590 1.00000 279 -1.4435 1.00000 280 -1.4314 1.00000 281 -1.4151 1.00000 282 -1.4142 1.00000 283 -1.4092 1.00000 284 -1.4023 1.00000 285 -1.3958 1.00000 286 -1.3814 1.00000 287 -1.3691 1.00000 288 -1.2629 1.00000 289 -1.2617 1.00000 290 -1.2485 1.00000 291 -1.2438 1.00000 292 -1.2402 1.00000 293 -1.2361 1.00000 294 -1.2213 1.00000 295 -1.1451 1.00000 296 -1.1439 1.00000 297 -1.1319 1.00000 298 -0.9740 1.00000 299 -0.9400 1.00000 300 -0.9212 1.00000 301 -0.7547 1.00000 302 -0.7493 1.00000 303 -0.7262 1.00000 304 -0.7225 1.00000 305 -0.7212 1.00000 306 -0.7149 1.00000 307 -0.6677 1.00000 308 -0.6620 1.00000 309 -0.6053 1.00000 310 -0.5501 1.00000 311 -0.5318 1.00000 312 -0.5278 1.00000 313 -0.5248 1.00000 314 -0.5119 1.00000 315 -0.4548 1.00000 316 -0.4103 1.00000 317 -0.4061 1.00000 318 -0.3474 1.00003 319 -0.3293 1.00024 320 -0.3243 1.00041 321 -0.3192 1.00067 322 -0.2269 0.98274 323 -0.2063 0.78443 324 -0.1724 0.24566 325 -0.1686 0.19428 326 -0.1604 0.09976 327 -0.1518 0.03017 328 -0.1512 0.02648 329 -0.1500 0.01967 330 -0.1463 0.00044 331 -0.1438 -0.00964 332 -0.1380 -0.02562 333 -0.1354 -0.03014 334 -0.1329 -0.03299 335 -0.1125 -0.02698 336 -0.0894 -0.00860 337 -0.0869 -0.00729 338 -0.0823 -0.00535 339 0.0482 -0.00000 340 0.0540 -0.00000 341 0.0780 -0.00000 342 0.0836 -0.00000 343 0.0872 -0.00000 344 0.0898 -0.00000 345 0.0910 -0.00000 346 0.0966 -0.00000 347 0.1045 -0.00000 348 0.1052 -0.00000 349 0.1113 -0.00000 350 0.1147 -0.00000 351 0.1183 -0.00000 352 0.1202 -0.00000 353 0.2607 -0.00000 354 0.3767 -0.00000 355 0.3772 -0.00000 356 0.3948 -0.00000 357 0.4262 -0.00000 358 0.4276 -0.00000 359 0.4278 -0.00000 360 0.5577 -0.00000 361 0.7391 -0.00000 362 0.7712 -0.00000 363 0.8244 -0.00000 364 1.8729 0.00000 365 1.8757 0.00000 366 1.8781 0.00000 367 1.8796 0.00000 368 1.8805 0.00000 369 1.8815 0.00000 370 2.0931 0.00000 371 2.1162 0.00000 372 2.1738 0.00000 373 2.1897 0.00000 374 2.1949 0.00000 375 2.2040 0.00000 376 2.2162 0.00000 377 2.2241 0.00000 378 2.3340 0.00000 379 2.3945 0.00000 380 2.4008 0.00000 381 2.4089 0.00000 382 2.4144 0.00000 383 2.4180 0.00000 384 2.4784 0.00000 385 2.5408 0.00000 386 2.5479 0.00000 387 2.5848 0.00000 388 2.8812 0.00000 389 2.8871 0.00000 390 2.8932 0.00000 391 3.4054 0.00000 392 3.4887 0.00000 393 3.5100 0.00000 394 3.5194 0.00000 395 3.5391 0.00000 396 3.6153 0.00000 397 3.9083 0.00000 398 4.3233 0.00000 399 4.3938 0.00000 400 4.4976 0.00000 401 4.5218 0.00000 402 4.5381 0.00000 403 4.5978 0.00000 404 4.8278 0.00000 405 4.8678 0.00000 406 5.2413 0.00000 407 5.3253 0.00000 408 5.3360 0.00000 409 5.3632 0.00000 410 5.3915 0.00000 411 5.4219 0.00000 412 5.4685 0.00000 413 5.5840 0.00000 414 5.7294 0.00000 415 5.8040 0.00000 416 5.8515 0.00000 417 5.8822 0.00000 418 5.9076 0.00000 419 5.9335 0.00000 420 5.9480 0.00000 421 6.0530 0.00000 422 6.2809 0.00000 423 6.3490 0.00000 424 6.3969 0.00000 425 6.4253 0.00000 426 6.4306 0.00000 427 6.4554 0.00000 428 6.4836 0.00000 429 6.4969 0.00000 430 6.6458 0.00000 431 6.7325 0.00000 432 6.7978 0.00000 433 6.8428 0.00000 434 6.8548 0.00000 435 6.8939 0.00000 436 6.9330 0.00000 437 7.0646 0.00000 438 7.1491 0.00000 439 7.1892 0.00000 440 7.2501 0.00000 441 7.2977 0.00000 442 7.3416 0.00000 443 7.3831 0.00000 444 7.4042 0.00000 445 7.4384 0.00000 446 7.4466 0.00000 447 7.4852 0.00000 448 7.5053 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.6275 1.00000 2 -21.6508 1.00000 3 -21.1514 1.00000 4 -20.6330 1.00000 5 -12.6487 1.00000 6 -9.7883 1.00000 7 -9.5451 1.00000 8 -9.5087 1.00000 9 -8.8661 1.00000 10 -8.2640 1.00000 11 -8.2514 1.00000 12 -8.2008 1.00000 13 -7.7468 1.00000 14 -7.5525 1.00000 15 -7.3727 1.00000 16 -7.3619 1.00000 17 -7.2448 1.00000 18 -7.1754 1.00000 19 -7.0817 1.00000 20 -7.0451 1.00000 21 -7.0308 1.00000 22 -7.0239 1.00000 23 -7.0193 1.00000 24 -6.8655 1.00000 25 -6.8467 1.00000 26 -6.7961 1.00000 27 -6.7486 1.00000 28 -6.6893 1.00000 29 -6.6806 1.00000 30 -6.6412 1.00000 31 -6.6222 1.00000 32 -6.6082 1.00000 33 -6.5199 1.00000 34 -6.5100 1.00000 35 -6.4688 1.00000 36 -6.4075 1.00000 37 -6.4006 1.00000 38 -6.3831 1.00000 39 -6.2941 1.00000 40 -6.2878 1.00000 41 -6.2812 1.00000 42 -6.2625 1.00000 43 -6.2525 1.00000 44 -6.1537 1.00000 45 -6.1460 1.00000 46 -6.1310 1.00000 47 -6.0923 1.00000 48 -6.0464 1.00000 49 -6.0406 1.00000 50 -5.9751 1.00000 51 -5.9731 1.00000 52 -5.9522 1.00000 53 -5.9465 1.00000 54 -5.9343 1.00000 55 -5.9283 1.00000 56 -5.9078 1.00000 57 -5.8960 1.00000 58 -5.8869 1.00000 59 -5.8823 1.00000 60 -5.8775 1.00000 61 -5.8722 1.00000 62 -5.8701 1.00000 63 -5.8587 1.00000 64 -5.7947 1.00000 65 -5.7900 1.00000 66 -5.7217 1.00000 67 -5.7139 1.00000 68 -5.6647 1.00000 69 -5.6381 1.00000 70 -5.6204 1.00000 71 -5.5669 1.00000 72 -5.5418 1.00000 73 -5.5345 1.00000 74 -5.5282 1.00000 75 -5.4799 1.00000 76 -5.4607 1.00000 77 -5.4534 1.00000 78 -5.3443 1.00000 79 -5.3381 1.00000 80 -5.2437 1.00000 81 -5.2269 1.00000 82 -5.2037 1.00000 83 -5.1659 1.00000 84 -5.1528 1.00000 85 -5.1198 1.00000 86 -5.1039 1.00000 87 -5.0869 1.00000 88 -5.0131 1.00000 89 -5.0056 1.00000 90 -4.9912 1.00000 91 -4.9838 1.00000 92 -4.9566 1.00000 93 -4.9364 1.00000 94 -4.9216 1.00000 95 -4.9116 1.00000 96 -4.8762 1.00000 97 -4.8386 1.00000 98 -4.8186 1.00000 99 -4.7793 1.00000 100 -4.7574 1.00000 101 -4.7163 1.00000 102 -4.7093 1.00000 103 -4.6980 1.00000 104 -4.6806 1.00000 105 -4.6734 1.00000 106 -4.6506 1.00000 107 -4.6373 1.00000 108 -4.5959 1.00000 109 -4.5546 1.00000 110 -4.5480 1.00000 111 -4.5241 1.00000 112 -4.5151 1.00000 113 -4.4941 1.00000 114 -4.4694 1.00000 115 -4.4370 1.00000 116 -4.4155 1.00000 117 -4.3844 1.00000 118 -4.3021 1.00000 119 -4.2989 1.00000 120 -4.2971 1.00000 121 -4.2598 1.00000 122 -4.2533 1.00000 123 -4.1916 1.00000 124 -4.1731 1.00000 125 -4.1105 1.00000 126 -4.1021 1.00000 127 -4.0954 1.00000 128 -4.0921 1.00000 129 -4.0620 1.00000 130 -4.0576 1.00000 131 -4.0041 1.00000 132 -3.9948 1.00000 133 -3.9910 1.00000 134 -3.9878 1.00000 135 -3.9780 1.00000 136 -3.9449 1.00000 137 -3.9312 1.00000 138 -3.9167 1.00000 139 -3.9061 1.00000 140 -3.8927 1.00000 141 -3.8719 1.00000 142 -3.8668 1.00000 143 -3.8614 1.00000 144 -3.8284 1.00000 145 -3.8123 1.00000 146 -3.7921 1.00000 147 -3.7760 1.00000 148 -3.7084 1.00000 149 -3.7002 1.00000 150 -3.6925 1.00000 151 -3.6833 1.00000 152 -3.6730 1.00000 153 -3.6676 1.00000 154 -3.6513 1.00000 155 -3.6114 1.00000 156 -3.6011 1.00000 157 -3.5858 1.00000 158 -3.5674 1.00000 159 -3.5567 1.00000 160 -3.5332 1.00000 161 -3.5182 1.00000 162 -3.4958 1.00000 163 -3.4910 1.00000 164 -3.4800 1.00000 165 -3.4709 1.00000 166 -3.4684 1.00000 167 -3.4576 1.00000 168 -3.4339 1.00000 169 -3.4290 1.00000 170 -3.4214 1.00000 171 -3.3695 1.00000 172 -3.3664 1.00000 173 -3.3529 1.00000 174 -3.3386 1.00000 175 -3.3262 1.00000 176 -3.3194 1.00000 177 -3.3080 1.00000 178 -3.3003 1.00000 179 -3.2823 1.00000 180 -3.2786 1.00000 181 -3.2717 1.00000 182 -3.2275 1.00000 183 -3.2168 1.00000 184 -3.1976 1.00000 185 -3.1809 1.00000 186 -3.1691 1.00000 187 -3.1583 1.00000 188 -3.1491 1.00000 189 -3.1449 1.00000 190 -3.1308 1.00000 191 -3.1231 1.00000 192 -3.1192 1.00000 193 -3.1121 1.00000 194 -3.0956 1.00000 195 -3.0916 1.00000 196 -3.0896 1.00000 197 -3.0711 1.00000 198 -3.0452 1.00000 199 -3.0155 1.00000 200 -2.9375 1.00000 201 -2.9229 1.00000 202 -2.9055 1.00000 203 -2.8489 1.00000 204 -2.8429 1.00000 205 -2.8310 1.00000 206 -2.8153 1.00000 207 -2.8056 1.00000 208 -2.7899 1.00000 209 -2.7165 1.00000 210 -2.7114 1.00000 211 -2.6965 1.00000 212 -2.6904 1.00000 213 -2.6862 1.00000 214 -2.6078 1.00000 215 -2.5699 1.00000 216 -2.5451 1.00000 217 -2.5310 1.00000 218 -2.5286 1.00000 219 -2.5148 1.00000 220 -2.4995 1.00000 221 -2.4403 1.00000 222 -2.3778 1.00000 223 -2.3633 1.00000 224 -2.3584 1.00000 225 -2.3564 1.00000 226 -2.3522 1.00000 227 -2.3484 1.00000 228 -2.3426 1.00000 229 -2.3368 1.00000 230 -2.3281 1.00000 231 -2.3203 1.00000 232 -2.3096 1.00000 233 -2.2842 1.00000 234 -2.2662 1.00000 235 -2.2468 1.00000 236 -2.2413 1.00000 237 -2.2139 1.00000 238 -2.1583 1.00000 239 -2.1546 1.00000 240 -2.1469 1.00000 241 -2.1425 1.00000 242 -2.1019 1.00000 243 -2.0895 1.00000 244 -2.0611 1.00000 245 -2.0132 1.00000 246 -1.9779 1.00000 247 -1.9510 1.00000 248 -1.9415 1.00000 249 -1.9120 1.00000 250 -1.9047 1.00000 251 -1.8795 1.00000 252 -1.8755 1.00000 253 -1.7984 1.00000 254 -1.7936 1.00000 255 -1.7710 1.00000 256 -1.7573 1.00000 257 -1.6966 1.00000 258 -1.6890 1.00000 259 -1.6069 1.00000 260 -1.5930 1.00000 261 -1.5888 1.00000 262 -1.5680 1.00000 263 -1.5646 1.00000 264 -1.5496 1.00000 265 -1.5477 1.00000 266 -1.4987 1.00000 267 -1.4932 1.00000 268 -1.4178 1.00000 269 -1.3995 1.00000 270 -1.3861 1.00000 271 -1.3826 1.00000 272 -1.3744 1.00000 273 -1.3566 1.00000 274 -1.3307 1.00000 275 -1.3225 1.00000 276 -1.3060 1.00000 277 -1.2971 1.00000 278 -1.2944 1.00000 279 -1.2877 1.00000 280 -1.2810 1.00000 281 -1.2607 1.00000 282 -1.2483 1.00000 283 -1.2389 1.00000 284 -1.2163 1.00000 285 -1.1940 1.00000 286 -1.1827 1.00000 287 -1.1683 1.00000 288 -1.1424 1.00000 289 -1.1231 1.00000 290 -1.0886 1.00000 291 -1.0856 1.00000 292 -1.0442 1.00000 293 -1.0311 1.00000 294 -1.0246 1.00000 295 -1.0212 1.00000 296 -1.0109 1.00000 297 -0.9775 1.00000 298 -0.8699 1.00000 299 -0.8582 1.00000 300 -0.8256 1.00000 301 -0.8194 1.00000 302 -0.8068 1.00000 303 -0.8001 1.00000 304 -0.7819 1.00000 305 -0.7563 1.00000 306 -0.7351 1.00000 307 -0.7014 1.00000 308 -0.6878 1.00000 309 -0.6714 1.00000 310 -0.6380 1.00000 311 -0.6219 1.00000 312 -0.6175 1.00000 313 -0.6068 1.00000 314 -0.5705 1.00000 315 -0.5566 1.00000 316 -0.5517 1.00000 317 -0.5163 1.00000 318 -0.5084 1.00000 319 -0.4951 1.00000 320 -0.4872 1.00000 321 -0.4413 1.00000 322 -0.4349 1.00000 323 -0.4057 1.00000 324 -0.3952 1.00000 325 -0.3798 1.00000 326 -0.3722 1.00000 327 -0.3701 1.00000 328 -0.3558 1.00001 329 -0.3534 1.00002 330 -0.3283 1.00027 331 -0.3223 1.00050 332 -0.3100 1.00155 333 -0.3071 1.00197 334 -0.3004 1.00338 335 -0.2906 1.00685 336 -0.2439 1.03320 337 -0.2080 0.80651 338 -0.1837 0.42261 339 -0.1778 0.32661 340 -0.1601 0.09765 341 -0.1271 -0.03546 342 -0.1194 -0.03255 343 -0.1110 -0.02557 344 -0.1079 -0.02277 345 -0.1033 -0.01862 346 -0.0955 -0.01243 347 -0.0766 -0.00349 348 -0.0735 -0.00276 349 0.0453 -0.00000 350 0.0793 -0.00000 351 0.0818 -0.00000 352 0.1139 -0.00000 353 0.1230 -0.00000 354 0.1429 -0.00000 355 0.1572 -0.00000 356 0.1603 -0.00000 357 0.3715 -0.00000 358 0.4649 -0.00000 359 0.4853 -0.00000 360 0.4871 -0.00000 361 0.5833 -0.00000 362 0.6269 -0.00000 363 0.6649 -0.00000 364 0.6709 -0.00000 365 0.7654 -0.00000 366 1.3004 0.00000 367 1.4163 0.00000 368 1.4259 0.00000 369 1.5152 0.00000 370 1.5891 0.00000 371 1.6906 0.00000 372 1.7263 0.00000 373 1.7931 0.00000 374 1.7954 0.00000 375 1.8873 0.00000 376 1.9968 0.00000 377 2.1153 0.00000 378 2.1265 0.00000 379 2.2927 0.00000 380 2.3066 0.00000 381 2.7356 0.00000 382 2.7725 0.00000 383 2.7968 0.00000 384 2.8444 0.00000 385 3.0003 0.00000 386 3.0629 0.00000 387 3.3289 0.00000 388 3.3400 0.00000 389 3.3538 0.00000 390 3.3944 0.00000 391 3.6944 0.00000 392 3.7927 0.00000 393 3.9058 0.00000 394 3.9826 0.00000 395 4.0369 0.00000 396 4.1044 0.00000 397 4.1398 0.00000 398 4.1737 0.00000 399 4.2615 0.00000 400 4.2881 0.00000 401 4.6652 0.00000 402 4.9451 0.00000 403 5.0698 0.00000 404 5.0751 0.00000 405 5.2349 0.00000 406 5.2611 0.00000 407 5.3624 0.00000 408 5.4144 0.00000 409 5.4206 0.00000 410 5.4837 0.00000 411 5.5320 0.00000 412 5.5827 0.00000 413 5.7222 0.00000 414 5.7497 0.00000 415 5.7781 0.00000 416 5.8541 0.00000 417 5.9243 0.00000 418 5.9493 0.00000 419 5.9639 0.00000 420 5.9957 0.00000 421 6.0018 0.00000 422 6.0094 0.00000 423 6.0183 0.00000 424 6.0705 0.00000 425 6.1012 0.00000 426 6.1292 0.00000 427 6.1780 0.00000 428 6.3680 0.00000 429 6.4499 0.00000 430 6.4727 0.00000 431 6.5809 0.00000 432 6.5908 0.00000 433 6.6573 0.00000 434 6.7443 0.00000 435 6.7534 0.00000 436 6.7924 0.00000 437 6.8194 0.00000 438 6.8449 0.00000 439 6.8545 0.00000 440 6.8816 0.00000 441 6.9543 0.00000 442 7.0065 0.00000 443 7.0625 0.00000 444 7.1030 0.00000 445 7.1290 0.00000 446 7.1772 0.00000 447 7.2268 0.00000 448 7.3037 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.6275 1.00000 2 -21.6509 1.00000 3 -21.1513 1.00000 4 -20.6329 1.00000 5 -12.6486 1.00000 6 -9.7880 1.00000 7 -9.5459 1.00000 8 -9.5083 1.00000 9 -8.8659 1.00000 10 -8.2627 1.00000 11 -8.2520 1.00000 12 -8.2020 1.00000 13 -7.7497 1.00000 14 -7.5424 1.00000 15 -7.3739 1.00000 16 -7.3618 1.00000 17 -7.2474 1.00000 18 -7.1947 1.00000 19 -7.0823 1.00000 20 -7.0400 1.00000 21 -7.0310 1.00000 22 -7.0215 1.00000 23 -7.0099 1.00000 24 -6.8571 1.00000 25 -6.8454 1.00000 26 -6.7978 1.00000 27 -6.7465 1.00000 28 -6.6886 1.00000 29 -6.6819 1.00000 30 -6.6438 1.00000 31 -6.6215 1.00000 32 -6.6171 1.00000 33 -6.5175 1.00000 34 -6.5060 1.00000 35 -6.4675 1.00000 36 -6.4059 1.00000 37 -6.4032 1.00000 38 -6.3834 1.00000 39 -6.3005 1.00000 40 -6.2852 1.00000 41 -6.2807 1.00000 42 -6.2597 1.00000 43 -6.2503 1.00000 44 -6.1497 1.00000 45 -6.1438 1.00000 46 -6.1350 1.00000 47 -6.1015 1.00000 48 -6.0474 1.00000 49 -6.0423 1.00000 50 -5.9810 1.00000 51 -5.9746 1.00000 52 -5.9526 1.00000 53 -5.9483 1.00000 54 -5.9344 1.00000 55 -5.9253 1.00000 56 -5.9088 1.00000 57 -5.9004 1.00000 58 -5.8849 1.00000 59 -5.8820 1.00000 60 -5.8768 1.00000 61 -5.8753 1.00000 62 -5.8670 1.00000 63 -5.8616 1.00000 64 -5.7945 1.00000 65 -5.7901 1.00000 66 -5.7197 1.00000 67 -5.7133 1.00000 68 -5.6581 1.00000 69 -5.6412 1.00000 70 -5.6200 1.00000 71 -5.5660 1.00000 72 -5.5399 1.00000 73 -5.5343 1.00000 74 -5.5291 1.00000 75 -5.4762 1.00000 76 -5.4582 1.00000 77 -5.4558 1.00000 78 -5.3464 1.00000 79 -5.3403 1.00000 80 -5.2345 1.00000 81 -5.2259 1.00000 82 -5.2074 1.00000 83 -5.1588 1.00000 84 -5.1477 1.00000 85 -5.1176 1.00000 86 -5.1058 1.00000 87 -5.0932 1.00000 88 -5.0147 1.00000 89 -5.0093 1.00000 90 -4.9856 1.00000 91 -4.9810 1.00000 92 -4.9482 1.00000 93 -4.9383 1.00000 94 -4.9246 1.00000 95 -4.9140 1.00000 96 -4.8896 1.00000 97 -4.8235 1.00000 98 -4.8145 1.00000 99 -4.7775 1.00000 100 -4.7526 1.00000 101 -4.7395 1.00000 102 -4.7144 1.00000 103 -4.7026 1.00000 104 -4.6794 1.00000 105 -4.6720 1.00000 106 -4.6552 1.00000 107 -4.6347 1.00000 108 -4.5847 1.00000 109 -4.5571 1.00000 110 -4.5477 1.00000 111 -4.5228 1.00000 112 -4.5040 1.00000 113 -4.4900 1.00000 114 -4.4847 1.00000 115 -4.4361 1.00000 116 -4.4252 1.00000 117 -4.3934 1.00000 118 -4.3030 1.00000 119 -4.2978 1.00000 120 -4.2855 1.00000 121 -4.2623 1.00000 122 -4.2428 1.00000 123 -4.1894 1.00000 124 -4.1841 1.00000 125 -4.1115 1.00000 126 -4.1036 1.00000 127 -4.1004 1.00000 128 -4.0899 1.00000 129 -4.0645 1.00000 130 -4.0523 1.00000 131 -4.0122 1.00000 132 -3.9995 1.00000 133 -3.9898 1.00000 134 -3.9884 1.00000 135 -3.9752 1.00000 136 -3.9486 1.00000 137 -3.9312 1.00000 138 -3.9168 1.00000 139 -3.9062 1.00000 140 -3.8855 1.00000 141 -3.8687 1.00000 142 -3.8630 1.00000 143 -3.8519 1.00000 144 -3.8244 1.00000 145 -3.8185 1.00000 146 -3.8034 1.00000 147 -3.7639 1.00000 148 -3.7127 1.00000 149 -3.7008 1.00000 150 -3.6903 1.00000 151 -3.6845 1.00000 152 -3.6736 1.00000 153 -3.6707 1.00000 154 -3.6496 1.00000 155 -3.6182 1.00000 156 -3.6003 1.00000 157 -3.5852 1.00000 158 -3.5644 1.00000 159 -3.5562 1.00000 160 -3.5322 1.00000 161 -3.5206 1.00000 162 -3.4952 1.00000 163 -3.4879 1.00000 164 -3.4761 1.00000 165 -3.4719 1.00000 166 -3.4633 1.00000 167 -3.4559 1.00000 168 -3.4299 1.00000 169 -3.4235 1.00000 170 -3.4147 1.00000 171 -3.3690 1.00000 172 -3.3654 1.00000 173 -3.3487 1.00000 174 -3.3356 1.00000 175 -3.3287 1.00000 176 -3.3184 1.00000 177 -3.3029 1.00000 178 -3.2959 1.00000 179 -3.2798 1.00000 180 -3.2760 1.00000 181 -3.2734 1.00000 182 -3.2302 1.00000 183 -3.2157 1.00000 184 -3.1960 1.00000 185 -3.1797 1.00000 186 -3.1778 1.00000 187 -3.1581 1.00000 188 -3.1510 1.00000 189 -3.1428 1.00000 190 -3.1312 1.00000 191 -3.1286 1.00000 192 -3.1233 1.00000 193 -3.1195 1.00000 194 -3.0995 1.00000 195 -3.0946 1.00000 196 -3.0858 1.00000 197 -3.0731 1.00000 198 -3.0454 1.00000 199 -3.0170 1.00000 200 -2.9436 1.00000 201 -2.9183 1.00000 202 -2.9071 1.00000 203 -2.8538 1.00000 204 -2.8372 1.00000 205 -2.8314 1.00000 206 -2.8111 1.00000 207 -2.8080 1.00000 208 -2.7858 1.00000 209 -2.7183 1.00000 210 -2.7097 1.00000 211 -2.6970 1.00000 212 -2.6903 1.00000 213 -2.6805 1.00000 214 -2.6171 1.00000 215 -2.5649 1.00000 216 -2.5458 1.00000 217 -2.5329 1.00000 218 -2.5287 1.00000 219 -2.5143 1.00000 220 -2.4935 1.00000 221 -2.4625 1.00000 222 -2.3753 1.00000 223 -2.3708 1.00000 224 -2.3627 1.00000 225 -2.3573 1.00000 226 -2.3534 1.00000 227 -2.3483 1.00000 228 -2.3415 1.00000 229 -2.3338 1.00000 230 -2.3242 1.00000 231 -2.3146 1.00000 232 -2.3063 1.00000 233 -2.2828 1.00000 234 -2.2619 1.00000 235 -2.2529 1.00000 236 -2.2423 1.00000 237 -2.2247 1.00000 238 -2.1585 1.00000 239 -2.1561 1.00000 240 -2.1418 1.00000 241 -2.1395 1.00000 242 -2.1015 1.00000 243 -2.0868 1.00000 244 -2.0724 1.00000 245 -1.9993 1.00000 246 -1.9756 1.00000 247 -1.9494 1.00000 248 -1.9428 1.00000 249 -1.9159 1.00000 250 -1.9052 1.00000 251 -1.8854 1.00000 252 -1.8745 1.00000 253 -1.7995 1.00000 254 -1.7946 1.00000 255 -1.7671 1.00000 256 -1.7620 1.00000 257 -1.6958 1.00000 258 -1.6897 1.00000 259 -1.6092 1.00000 260 -1.5934 1.00000 261 -1.5830 1.00000 262 -1.5663 1.00000 263 -1.5626 1.00000 264 -1.5509 1.00000 265 -1.5483 1.00000 266 -1.4964 1.00000 267 -1.4897 1.00000 268 -1.4125 1.00000 269 -1.4066 1.00000 270 -1.3857 1.00000 271 -1.3836 1.00000 272 -1.3750 1.00000 273 -1.3495 1.00000 274 -1.3325 1.00000 275 -1.3298 1.00000 276 -1.3030 1.00000 277 -1.2980 1.00000 278 -1.2926 1.00000 279 -1.2885 1.00000 280 -1.2801 1.00000 281 -1.2586 1.00000 282 -1.2499 1.00000 283 -1.2364 1.00000 284 -1.2161 1.00000 285 -1.1912 1.00000 286 -1.1859 1.00000 287 -1.1684 1.00000 288 -1.1422 1.00000 289 -1.1294 1.00000 290 -1.0898 1.00000 291 -1.0862 1.00000 292 -1.0477 1.00000 293 -1.0325 1.00000 294 -1.0231 1.00000 295 -1.0194 1.00000 296 -1.0120 1.00000 297 -0.9732 1.00000 298 -0.8703 1.00000 299 -0.8576 1.00000 300 -0.8330 1.00000 301 -0.8202 1.00000 302 -0.8056 1.00000 303 -0.8009 1.00000 304 -0.7669 1.00000 305 -0.7565 1.00000 306 -0.7400 1.00000 307 -0.7010 1.00000 308 -0.6868 1.00000 309 -0.6727 1.00000 310 -0.6368 1.00000 311 -0.6239 1.00000 312 -0.6188 1.00000 313 -0.6022 1.00000 314 -0.5694 1.00000 315 -0.5555 1.00000 316 -0.5529 1.00000 317 -0.5199 1.00000 318 -0.5019 1.00000 319 -0.4987 1.00000 320 -0.4829 1.00000 321 -0.4402 1.00000 322 -0.4338 1.00000 323 -0.4105 1.00000 324 -0.3922 1.00000 325 -0.3783 1.00000 326 -0.3755 1.00000 327 -0.3684 1.00000 328 -0.3563 1.00001 329 -0.3511 1.00002 330 -0.3300 1.00023 331 -0.3199 1.00063 332 -0.3118 1.00131 333 -0.3092 1.00165 334 -0.3024 1.00288 335 -0.2941 1.00537 336 -0.2501 1.03543 337 -0.2129 0.86624 338 -0.1879 0.49317 339 -0.1802 0.36607 340 -0.1607 0.10344 341 -0.1252 -0.03526 342 -0.1191 -0.03234 343 -0.1138 -0.02814 344 -0.1098 -0.02448 345 -0.1057 -0.02073 346 -0.0997 -0.01553 347 -0.0751 -0.00312 348 -0.0741 -0.00288 349 0.0474 -0.00000 350 0.0804 -0.00000 351 0.0836 -0.00000 352 0.1143 -0.00000 353 0.1314 -0.00000 354 0.1469 -0.00000 355 0.1581 -0.00000 356 0.1619 -0.00000 357 0.3677 -0.00000 358 0.4679 -0.00000 359 0.4860 -0.00000 360 0.4872 -0.00000 361 0.5811 -0.00000 362 0.6246 -0.00000 363 0.6625 -0.00000 364 0.6750 -0.00000 365 0.7692 -0.00000 366 1.3046 0.00000 367 1.4167 0.00000 368 1.4258 0.00000 369 1.5103 0.00000 370 1.5910 0.00000 371 1.6870 0.00000 372 1.7441 0.00000 373 1.7938 0.00000 374 1.7949 0.00000 375 1.8885 0.00000 376 1.9872 0.00000 377 2.1150 0.00000 378 2.1245 0.00000 379 2.2934 0.00000 380 2.3066 0.00000 381 2.7433 0.00000 382 2.7723 0.00000 383 2.8000 0.00000 384 2.8238 0.00000 385 3.0006 0.00000 386 3.1068 0.00000 387 3.3098 0.00000 388 3.3413 0.00000 389 3.3449 0.00000 390 3.4002 0.00000 391 3.6916 0.00000 392 3.7688 0.00000 393 3.9114 0.00000 394 3.9883 0.00000 395 4.0206 0.00000 396 4.0942 0.00000 397 4.1391 0.00000 398 4.2069 0.00000 399 4.2590 0.00000 400 4.2912 0.00000 401 4.6869 0.00000 402 4.8819 0.00000 403 5.0674 0.00000 404 5.0743 0.00000 405 5.2289 0.00000 406 5.2930 0.00000 407 5.3793 0.00000 408 5.4125 0.00000 409 5.4342 0.00000 410 5.4843 0.00000 411 5.5067 0.00000 412 5.5786 0.00000 413 5.7061 0.00000 414 5.7625 0.00000 415 5.7831 0.00000 416 5.8768 0.00000 417 5.9141 0.00000 418 5.9526 0.00000 419 5.9814 0.00000 420 5.9972 0.00000 421 6.0054 0.00000 422 6.0180 0.00000 423 6.0255 0.00000 424 6.0574 0.00000 425 6.0800 0.00000 426 6.1330 0.00000 427 6.1942 0.00000 428 6.3729 0.00000 429 6.4488 0.00000 430 6.4797 0.00000 431 6.4957 0.00000 432 6.6098 0.00000 433 6.6731 0.00000 434 6.7059 0.00000 435 6.7486 0.00000 436 6.7846 0.00000 437 6.8086 0.00000 438 6.8287 0.00000 439 6.8962 0.00000 440 6.9233 0.00000 441 6.9736 0.00000 442 7.0161 0.00000 443 7.0519 0.00000 444 7.0888 0.00000 445 7.1026 0.00000 446 7.1685 0.00000 447 7.2470 0.00000 448 7.3183 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.6275 1.00000 2 -21.6508 1.00000 3 -21.1514 1.00000 4 -20.6330 1.00000 5 -12.6486 1.00000 6 -9.7888 1.00000 7 -9.5452 1.00000 8 -9.5083 1.00000 9 -8.8663 1.00000 10 -8.2592 1.00000 11 -8.2538 1.00000 12 -8.2025 1.00000 13 -7.7522 1.00000 14 -7.5374 1.00000 15 -7.3722 1.00000 16 -7.3609 1.00000 17 -7.2460 1.00000 18 -7.1946 1.00000 19 -7.0846 1.00000 20 -7.0450 1.00000 21 -7.0320 1.00000 22 -7.0291 1.00000 23 -7.0099 1.00000 24 -6.8651 1.00000 25 -6.8445 1.00000 26 -6.7932 1.00000 27 -6.7446 1.00000 28 -6.6907 1.00000 29 -6.6785 1.00000 30 -6.6423 1.00000 31 -6.6208 1.00000 32 -6.6074 1.00000 33 -6.5204 1.00000 34 -6.5088 1.00000 35 -6.4724 1.00000 36 -6.4063 1.00000 37 -6.4010 1.00000 38 -6.3855 1.00000 39 -6.2947 1.00000 40 -6.2887 1.00000 41 -6.2818 1.00000 42 -6.2642 1.00000 43 -6.2534 1.00000 44 -6.1525 1.00000 45 -6.1473 1.00000 46 -6.1343 1.00000 47 -6.0980 1.00000 48 -6.0466 1.00000 49 -6.0357 1.00000 50 -5.9731 1.00000 51 -5.9694 1.00000 52 -5.9514 1.00000 53 -5.9443 1.00000 54 -5.9327 1.00000 55 -5.9259 1.00000 56 -5.9060 1.00000 57 -5.9019 1.00000 58 -5.8869 1.00000 59 -5.8823 1.00000 60 -5.8775 1.00000 61 -5.8702 1.00000 62 -5.8690 1.00000 63 -5.8580 1.00000 64 -5.7941 1.00000 65 -5.7891 1.00000 66 -5.7198 1.00000 67 -5.7149 1.00000 68 -5.6608 1.00000 69 -5.6404 1.00000 70 -5.6147 1.00000 71 -5.5670 1.00000 72 -5.5372 1.00000 73 -5.5336 1.00000 74 -5.5252 1.00000 75 -5.4874 1.00000 76 -5.4620 1.00000 77 -5.4565 1.00000 78 -5.3404 1.00000 79 -5.3382 1.00000 80 -5.2560 1.00000 81 -5.2243 1.00000 82 -5.1830 1.00000 83 -5.1670 1.00000 84 -5.1546 1.00000 85 -5.1200 1.00000 86 -5.1044 1.00000 87 -5.0882 1.00000 88 -5.0150 1.00000 89 -5.0040 1.00000 90 -4.9884 1.00000 91 -4.9835 1.00000 92 -4.9558 1.00000 93 -4.9399 1.00000 94 -4.9204 1.00000 95 -4.9134 1.00000 96 -4.8851 1.00000 97 -4.8265 1.00000 98 -4.8203 1.00000 99 -4.7826 1.00000 100 -4.7577 1.00000 101 -4.7378 1.00000 102 -4.7115 1.00000 103 -4.7007 1.00000 104 -4.6762 1.00000 105 -4.6728 1.00000 106 -4.6596 1.00000 107 -4.6387 1.00000 108 -4.5819 1.00000 109 -4.5569 1.00000 110 -4.5476 1.00000 111 -4.5255 1.00000 112 -4.4997 1.00000 113 -4.4910 1.00000 114 -4.4779 1.00000 115 -4.4380 1.00000 116 -4.4242 1.00000 117 -4.3955 1.00000 118 -4.3079 1.00000 119 -4.3014 1.00000 120 -4.2841 1.00000 121 -4.2562 1.00000 122 -4.2445 1.00000 123 -4.1832 1.00000 124 -4.1717 1.00000 125 -4.1166 1.00000 126 -4.1025 1.00000 127 -4.0929 1.00000 128 -4.0853 1.00000 129 -4.0658 1.00000 130 -4.0605 1.00000 131 -3.9940 1.00000 132 -3.9917 1.00000 133 -3.9882 1.00000 134 -3.9813 1.00000 135 -3.9727 1.00000 136 -3.9389 1.00000 137 -3.9319 1.00000 138 -3.9160 1.00000 139 -3.9129 1.00000 140 -3.8940 1.00000 141 -3.8809 1.00000 142 -3.8677 1.00000 143 -3.8553 1.00000 144 -3.8239 1.00000 145 -3.8167 1.00000 146 -3.8046 1.00000 147 -3.7748 1.00000 148 -3.7092 1.00000 149 -3.7005 1.00000 150 -3.6875 1.00000 151 -3.6823 1.00000 152 -3.6747 1.00000 153 -3.6699 1.00000 154 -3.6516 1.00000 155 -3.6068 1.00000 156 -3.5994 1.00000 157 -3.5862 1.00000 158 -3.5704 1.00000 159 -3.5666 1.00000 160 -3.5289 1.00000 161 -3.5232 1.00000 162 -3.4970 1.00000 163 -3.4905 1.00000 164 -3.4887 1.00000 165 -3.4797 1.00000 166 -3.4719 1.00000 167 -3.4623 1.00000 168 -3.4464 1.00000 169 -3.4408 1.00000 170 -3.4249 1.00000 171 -3.3723 1.00000 172 -3.3696 1.00000 173 -3.3504 1.00000 174 -3.3452 1.00000 175 -3.3281 1.00000 176 -3.3246 1.00000 177 -3.3138 1.00000 178 -3.3070 1.00000 179 -3.2851 1.00000 180 -3.2818 1.00000 181 -3.2732 1.00000 182 -3.2239 1.00000 183 -3.2158 1.00000 184 -3.2032 1.00000 185 -3.1755 1.00000 186 -3.1662 1.00000 187 -3.1574 1.00000 188 -3.1496 1.00000 189 -3.1318 1.00000 190 -3.1282 1.00000 191 -3.1215 1.00000 192 -3.1030 1.00000 193 -3.0987 1.00000 194 -3.0924 1.00000 195 -3.0893 1.00000 196 -3.0849 1.00000 197 -3.0629 1.00000 198 -3.0353 1.00000 199 -3.0149 1.00000 200 -2.9348 1.00000 201 -2.9190 1.00000 202 -2.9109 1.00000 203 -2.8516 1.00000 204 -2.8386 1.00000 205 -2.8249 1.00000 206 -2.8166 1.00000 207 -2.8054 1.00000 208 -2.7867 1.00000 209 -2.7162 1.00000 210 -2.7053 1.00000 211 -2.7022 1.00000 212 -2.6948 1.00000 213 -2.6879 1.00000 214 -2.6348 1.00000 215 -2.5691 1.00000 216 -2.5415 1.00000 217 -2.5363 1.00000 218 -2.5292 1.00000 219 -2.4975 1.00000 220 -2.4884 1.00000 221 -2.4601 1.00000 222 -2.3741 1.00000 223 -2.3672 1.00000 224 -2.3615 1.00000 225 -2.3577 1.00000 226 -2.3538 1.00000 227 -2.3486 1.00000 228 -2.3414 1.00000 229 -2.3355 1.00000 230 -2.3295 1.00000 231 -2.3200 1.00000 232 -2.3115 1.00000 233 -2.2842 1.00000 234 -2.2491 1.00000 235 -2.2467 1.00000 236 -2.2358 1.00000 237 -2.2230 1.00000 238 -2.1632 1.00000 239 -2.1548 1.00000 240 -2.1492 1.00000 241 -2.1394 1.00000 242 -2.1054 1.00000 243 -2.0837 1.00000 244 -2.0617 1.00000 245 -2.0109 1.00000 246 -1.9801 1.00000 247 -1.9466 1.00000 248 -1.9451 1.00000 249 -1.9019 1.00000 250 -1.8956 1.00000 251 -1.8909 1.00000 252 -1.8723 1.00000 253 -1.7974 1.00000 254 -1.7929 1.00000 255 -1.7672 1.00000 256 -1.7579 1.00000 257 -1.6950 1.00000 258 -1.6891 1.00000 259 -1.6056 1.00000 260 -1.5991 1.00000 261 -1.5938 1.00000 262 -1.5707 1.00000 263 -1.5665 1.00000 264 -1.5483 1.00000 265 -1.5453 1.00000 266 -1.4973 1.00000 267 -1.4890 1.00000 268 -1.4115 1.00000 269 -1.4042 1.00000 270 -1.3917 1.00000 271 -1.3818 1.00000 272 -1.3778 1.00000 273 -1.3662 1.00000 274 -1.3284 1.00000 275 -1.3238 1.00000 276 -1.3076 1.00000 277 -1.2984 1.00000 278 -1.2950 1.00000 279 -1.2853 1.00000 280 -1.2807 1.00000 281 -1.2644 1.00000 282 -1.2448 1.00000 283 -1.2357 1.00000 284 -1.2140 1.00000 285 -1.1900 1.00000 286 -1.1815 1.00000 287 -1.1677 1.00000 288 -1.1444 1.00000 289 -1.1162 1.00000 290 -1.0884 1.00000 291 -1.0849 1.00000 292 -1.0462 1.00000 293 -1.0323 1.00000 294 -1.0245 1.00000 295 -1.0200 1.00000 296 -1.0106 1.00000 297 -0.9795 1.00000 298 -0.8693 1.00000 299 -0.8563 1.00000 300 -0.8298 1.00000 301 -0.8221 1.00000 302 -0.8105 1.00000 303 -0.8054 1.00000 304 -0.7811 1.00000 305 -0.7592 1.00000 306 -0.7367 1.00000 307 -0.7011 1.00000 308 -0.6881 1.00000 309 -0.6693 1.00000 310 -0.6449 1.00000 311 -0.6213 1.00000 312 -0.6205 1.00000 313 -0.6000 1.00000 314 -0.5700 1.00000 315 -0.5573 1.00000 316 -0.5510 1.00000 317 -0.5134 1.00000 318 -0.5059 1.00000 319 -0.4988 1.00000 320 -0.4856 1.00000 321 -0.4418 1.00000 322 -0.4358 1.00000 323 -0.4037 1.00000 324 -0.4008 1.00000 325 -0.3842 1.00000 326 -0.3787 1.00000 327 -0.3722 1.00000 328 -0.3559 1.00001 329 -0.3517 1.00002 330 -0.3262 1.00034 331 -0.3221 1.00051 332 -0.3095 1.00161 333 -0.3076 1.00190 334 -0.2937 1.00555 335 -0.2910 1.00667 336 -0.2364 1.02095 337 -0.1973 0.65094 338 -0.1799 0.36093 339 -0.1692 0.20166 340 -0.1559 0.05972 341 -0.1224 -0.03432 342 -0.1148 -0.02904 343 -0.1076 -0.02244 344 -0.1064 -0.02132 345 -0.1016 -0.01713 346 -0.0932 -0.01083 347 -0.0754 -0.00319 348 -0.0736 -0.00278 349 0.0517 -0.00000 350 0.0775 -0.00000 351 0.0806 -0.00000 352 0.1065 -0.00000 353 0.1229 -0.00000 354 0.1374 -0.00000 355 0.1544 -0.00000 356 0.1583 -0.00000 357 0.3702 -0.00000 358 0.4688 -0.00000 359 0.4841 -0.00000 360 0.4868 -0.00000 361 0.5655 -0.00000 362 0.6287 -0.00000 363 0.6617 -0.00000 364 0.6722 -0.00000 365 0.7707 -0.00000 366 1.2974 0.00000 367 1.4221 0.00000 368 1.4313 0.00000 369 1.5072 0.00000 370 1.5765 0.00000 371 1.6815 0.00000 372 1.7459 0.00000 373 1.7926 0.00000 374 1.7968 0.00000 375 1.8857 0.00000 376 2.0044 0.00000 377 2.1132 0.00000 378 2.1231 0.00000 379 2.2932 0.00000 380 2.3068 0.00000 381 2.7261 0.00000 382 2.7775 0.00000 383 2.7994 0.00000 384 2.8390 0.00000 385 2.9888 0.00000 386 3.0772 0.00000 387 3.3391 0.00000 388 3.3415 0.00000 389 3.3578 0.00000 390 3.3865 0.00000 391 3.6509 0.00000 392 3.8296 0.00000 393 3.9313 0.00000 394 3.9719 0.00000 395 4.0015 0.00000 396 4.0939 0.00000 397 4.1223 0.00000 398 4.1464 0.00000 399 4.2674 0.00000 400 4.2976 0.00000 401 4.7371 0.00000 402 4.8893 0.00000 403 5.0693 0.00000 404 5.0752 0.00000 405 5.2443 0.00000 406 5.2773 0.00000 407 5.3723 0.00000 408 5.4117 0.00000 409 5.4271 0.00000 410 5.4664 0.00000 411 5.5160 0.00000 412 5.6011 0.00000 413 5.6917 0.00000 414 5.7511 0.00000 415 5.7935 0.00000 416 5.8557 0.00000 417 5.9206 0.00000 418 5.9474 0.00000 419 5.9826 0.00000 420 5.9960 0.00000 421 6.0090 0.00000 422 6.0126 0.00000 423 6.0304 0.00000 424 6.0529 0.00000 425 6.1020 0.00000 426 6.1387 0.00000 427 6.1870 0.00000 428 6.3517 0.00000 429 6.4635 0.00000 430 6.4825 0.00000 431 6.5401 0.00000 432 6.6083 0.00000 433 6.6619 0.00000 434 6.7378 0.00000 435 6.7498 0.00000 436 6.7903 0.00000 437 6.8003 0.00000 438 6.8362 0.00000 439 6.8691 0.00000 440 6.9201 0.00000 441 6.9432 0.00000 442 7.0040 0.00000 443 7.0264 0.00000 444 7.0870 0.00000 445 7.1179 0.00000 446 7.1422 0.00000 447 7.2151 0.00000 448 7.2869 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.6276 1.00000 2 -21.6509 1.00000 3 -21.1514 1.00000 4 -20.6330 1.00000 5 -12.6487 1.00000 6 -9.7883 1.00000 7 -9.5090 1.00000 8 -9.0896 1.00000 9 -9.0790 1.00000 10 -9.0734 1.00000 11 -7.8618 1.00000 12 -7.7516 1.00000 13 -7.7376 1.00000 14 -7.6377 1.00000 15 -7.3949 1.00000 16 -7.3792 1.00000 17 -7.3757 1.00000 18 -7.1761 1.00000 19 -6.9490 1.00000 20 -6.9107 1.00000 21 -6.9074 1.00000 22 -6.9058 1.00000 23 -6.9017 1.00000 24 -6.8971 1.00000 25 -6.8004 1.00000 26 -6.6399 1.00000 27 -6.6300 1.00000 28 -6.6130 1.00000 29 -6.6049 1.00000 30 -6.5979 1.00000 31 -6.5812 1.00000 32 -6.5486 1.00000 33 -6.5464 1.00000 34 -6.5417 1.00000 35 -6.5390 1.00000 36 -6.5326 1.00000 37 -6.5193 1.00000 38 -6.4033 1.00000 39 -6.3979 1.00000 40 -6.3962 1.00000 41 -6.3907 1.00000 42 -6.3870 1.00000 43 -6.3574 1.00000 44 -6.3427 1.00000 45 -6.3387 1.00000 46 -6.3080 1.00000 47 -6.1068 1.00000 48 -6.0989 1.00000 49 -6.0956 1.00000 50 -6.0906 1.00000 51 -6.0881 1.00000 52 -6.0859 1.00000 53 -5.9760 1.00000 54 -5.9728 1.00000 55 -5.9641 1.00000 56 -5.9130 1.00000 57 -5.9099 1.00000 58 -5.9029 1.00000 59 -5.9017 1.00000 60 -5.8989 1.00000 61 -5.8790 1.00000 62 -5.6326 1.00000 63 -5.6197 1.00000 64 -5.6131 1.00000 65 -5.6043 1.00000 66 -5.6023 1.00000 67 -5.6004 1.00000 68 -5.5982 1.00000 69 -5.5934 1.00000 70 -5.5845 1.00000 71 -5.5730 1.00000 72 -5.5554 1.00000 73 -5.5517 1.00000 74 -5.5071 1.00000 75 -5.4664 1.00000 76 -5.4610 1.00000 77 -5.4528 1.00000 78 -5.4493 1.00000 79 -5.4477 1.00000 80 -5.4448 1.00000 81 -5.3416 1.00000 82 -5.3338 1.00000 83 -5.3252 1.00000 84 -5.2052 1.00000 85 -5.1197 1.00000 86 -5.1073 1.00000 87 -5.0928 1.00000 88 -5.0310 1.00000 89 -4.9866 1.00000 90 -4.9810 1.00000 91 -4.9776 1.00000 92 -4.9749 1.00000 93 -4.9721 1.00000 94 -4.9632 1.00000 95 -4.9553 1.00000 96 -4.9541 1.00000 97 -4.9369 1.00000 98 -4.9318 1.00000 99 -4.8473 1.00000 100 -4.8333 1.00000 101 -4.8307 1.00000 102 -4.7552 1.00000 103 -4.6878 1.00000 104 -4.6503 1.00000 105 -4.6433 1.00000 106 -4.6359 1.00000 107 -4.6280 1.00000 108 -4.6180 1.00000 109 -4.6091 1.00000 110 -4.5575 1.00000 111 -4.4836 1.00000 112 -4.4800 1.00000 113 -4.4453 1.00000 114 -4.3606 1.00000 115 -4.3578 1.00000 116 -4.3484 1.00000 117 -4.2646 1.00000 118 -4.2619 1.00000 119 -4.2580 1.00000 120 -4.2542 1.00000 121 -4.2525 1.00000 122 -4.2495 1.00000 123 -4.2457 1.00000 124 -4.2436 1.00000 125 -4.2397 1.00000 126 -4.2352 1.00000 127 -4.2319 1.00000 128 -4.2085 1.00000 129 -3.9923 1.00000 130 -3.9735 1.00000 131 -3.9651 1.00000 132 -3.9445 1.00000 133 -3.9318 1.00000 134 -3.9277 1.00000 135 -3.9235 1.00000 136 -3.9168 1.00000 137 -3.9131 1.00000 138 -3.8824 1.00000 139 -3.8613 1.00000 140 -3.8542 1.00000 141 -3.8040 1.00000 142 -3.7978 1.00000 143 -3.7851 1.00000 144 -3.7778 1.00000 145 -3.7766 1.00000 146 -3.7696 1.00000 147 -3.7587 1.00000 148 -3.6886 1.00000 149 -3.6862 1.00000 150 -3.6831 1.00000 151 -3.6804 1.00000 152 -3.6765 1.00000 153 -3.6710 1.00000 154 -3.6636 1.00000 155 -3.6564 1.00000 156 -3.6449 1.00000 157 -3.6148 1.00000 158 -3.6082 1.00000 159 -3.6023 1.00000 160 -3.5957 1.00000 161 -3.5904 1.00000 162 -3.5788 1.00000 163 -3.5420 1.00000 164 -3.5327 1.00000 165 -3.5163 1.00000 166 -3.4764 1.00000 167 -3.4713 1.00000 168 -3.4342 1.00000 169 -3.3963 1.00000 170 -3.3936 1.00000 171 -3.3895 1.00000 172 -3.3852 1.00000 173 -3.3794 1.00000 174 -3.3770 1.00000 175 -3.3751 1.00000 176 -3.3724 1.00000 177 -3.3602 1.00000 178 -3.3453 1.00000 179 -3.3403 1.00000 180 -3.3315 1.00000 181 -3.3011 1.00000 182 -3.2988 1.00000 183 -3.2896 1.00000 184 -3.2534 1.00000 185 -3.2457 1.00000 186 -3.2350 1.00000 187 -3.2179 1.00000 188 -3.2132 1.00000 189 -3.2027 1.00000 190 -3.1776 1.00000 191 -3.1404 1.00000 192 -3.1046 1.00000 193 -3.0705 1.00000 194 -3.0677 1.00000 195 -3.0627 1.00000 196 -3.0492 1.00000 197 -2.9680 1.00000 198 -2.9638 1.00000 199 -2.9496 1.00000 200 -2.9454 1.00000 201 -2.9378 1.00000 202 -2.9224 1.00000 203 -2.8863 1.00000 204 -2.8779 1.00000 205 -2.8533 1.00000 206 -2.8042 1.00000 207 -2.7725 1.00000 208 -2.7671 1.00000 209 -2.6740 1.00000 210 -2.6570 1.00000 211 -2.6523 1.00000 212 -2.6291 1.00000 213 -2.5159 1.00000 214 -2.4077 1.00000 215 -2.3958 1.00000 216 -2.3663 1.00000 217 -2.3233 1.00000 218 -2.3179 1.00000 219 -2.3126 1.00000 220 -2.3100 1.00000 221 -2.3049 1.00000 222 -2.2983 1.00000 223 -2.2798 1.00000 224 -2.2714 1.00000 225 -2.2655 1.00000 226 -2.2236 1.00000 227 -2.2145 1.00000 228 -2.2080 1.00000 229 -2.1969 1.00000 230 -2.1762 1.00000 231 -2.1719 1.00000 232 -2.1621 1.00000 233 -2.1584 1.00000 234 -2.1524 1.00000 235 -2.1450 1.00000 236 -2.1342 1.00000 237 -2.1236 1.00000 238 -2.1181 1.00000 239 -2.0561 1.00000 240 -2.0461 1.00000 241 -2.0369 1.00000 242 -2.0257 1.00000 243 -2.0196 1.00000 244 -2.0133 1.00000 245 -1.9960 1.00000 246 -1.9735 1.00000 247 -1.9127 1.00000 248 -1.9029 1.00000 249 -1.8975 1.00000 250 -1.8888 1.00000 251 -1.8827 1.00000 252 -1.8777 1.00000 253 -1.8678 1.00000 254 -1.8621 1.00000 255 -1.8545 1.00000 256 -1.8386 1.00000 257 -1.8274 1.00000 258 -1.8089 1.00000 259 -1.7916 1.00000 260 -1.7872 1.00000 261 -1.7789 1.00000 262 -1.5696 1.00000 263 -1.5498 1.00000 264 -1.5077 1.00000 265 -1.4521 1.00000 266 -1.4483 1.00000 267 -1.4427 1.00000 268 -1.3992 1.00000 269 -1.3933 1.00000 270 -1.3850 1.00000 271 -1.3824 1.00000 272 -1.3788 1.00000 273 -1.3556 1.00000 274 -1.2908 1.00000 275 -1.2858 1.00000 276 -1.2640 1.00000 277 -1.1864 1.00000 278 -1.1794 1.00000 279 -1.1735 1.00000 280 -1.1690 1.00000 281 -1.1643 1.00000 282 -1.1630 1.00000 283 -1.1485 1.00000 284 -1.1418 1.00000 285 -1.1173 1.00000 286 -1.0555 1.00000 287 -1.0358 1.00000 288 -1.0244 1.00000 289 -1.0208 1.00000 290 -1.0164 1.00000 291 -1.0131 1.00000 292 -1.0068 1.00000 293 -1.0019 1.00000 294 -1.0005 1.00000 295 -0.9968 1.00000 296 -0.9914 1.00000 297 -0.9726 1.00000 298 -0.9634 1.00000 299 -0.9609 1.00000 300 -0.9521 1.00000 301 -0.9086 1.00000 302 -0.8997 1.00000 303 -0.8731 1.00000 304 -0.7971 1.00000 305 -0.7282 1.00000 306 -0.7231 1.00000 307 -0.7104 1.00000 308 -0.7021 1.00000 309 -0.6986 1.00000 310 -0.6583 1.00000 311 -0.6032 1.00000 312 -0.6004 1.00000 313 -0.5916 1.00000 314 -0.5370 1.00000 315 -0.5297 1.00000 316 -0.5206 1.00000 317 -0.5192 1.00000 318 -0.5139 1.00000 319 -0.4992 1.00000 320 -0.4897 1.00000 321 -0.4827 1.00000 322 -0.4739 1.00000 323 -0.4343 1.00000 324 -0.4282 1.00000 325 -0.4211 1.00000 326 -0.4183 1.00000 327 -0.4092 1.00000 328 -0.4003 1.00000 329 -0.3853 1.00000 330 -0.3753 1.00000 331 -0.3675 1.00000 332 -0.3628 1.00000 333 -0.3598 1.00001 334 -0.3543 1.00001 335 -0.3518 1.00002 336 -0.3502 1.00002 337 -0.3453 1.00004 338 -0.3442 1.00005 339 -0.3393 1.00008 340 -0.3251 1.00038 341 -0.3114 1.00137 342 -0.3072 1.00195 343 -0.1864 0.46782 344 -0.0876 -0.00765 345 -0.0781 -0.00394 346 -0.0738 -0.00282 347 -0.0691 -0.00191 348 -0.0603 -0.00089 349 -0.0433 -0.00016 350 -0.0252 -0.00002 351 -0.0200 -0.00001 352 0.0132 -0.00000 353 0.2522 -0.00000 354 0.2571 -0.00000 355 0.2722 -0.00000 356 0.2759 -0.00000 357 0.2777 -0.00000 358 0.2833 -0.00000 359 0.4828 -0.00000 360 0.4896 -0.00000 361 0.4989 -0.00000 362 0.5026 -0.00000 363 0.5061 -0.00000 364 0.5081 -0.00000 365 0.5997 -0.00000 366 0.6171 -0.00000 367 0.6851 -0.00000 368 1.0239 -0.00000 369 1.0375 -0.00000 370 1.1564 0.00000 371 1.4889 0.00000 372 1.5198 0.00000 373 1.5413 0.00000 374 1.5454 0.00000 375 1.5558 0.00000 376 1.7117 0.00000 377 2.5541 0.00000 378 2.5804 0.00000 379 2.6399 0.00000 380 2.6875 0.00000 381 2.7069 0.00000 382 2.8468 0.00000 383 3.1056 0.00000 384 3.1125 0.00000 385 3.1193 0.00000 386 3.5396 0.00000 387 3.5823 0.00000 388 3.5916 0.00000 389 3.6277 0.00000 390 3.7810 0.00000 391 3.8097 0.00000 392 3.8213 0.00000 393 3.8438 0.00000 394 3.9360 0.00000 395 4.0125 0.00000 396 4.0519 0.00000 397 4.0747 0.00000 398 4.1226 0.00000 399 4.4507 0.00000 400 4.4596 0.00000 401 4.4791 0.00000 402 4.6526 0.00000 403 4.7359 0.00000 404 4.7568 0.00000 405 4.7674 0.00000 406 4.9531 0.00000 407 5.2996 0.00000 408 5.3743 0.00000 409 5.4128 0.00000 410 5.4777 0.00000 411 5.5293 0.00000 412 5.5758 0.00000 413 5.7208 0.00000 414 5.7684 0.00000 415 5.7792 0.00000 416 5.8291 0.00000 417 5.8763 0.00000 418 5.9047 0.00000 419 5.9522 0.00000 420 6.0190 0.00000 421 6.0431 0.00000 422 6.0972 0.00000 423 6.1460 0.00000 424 6.3389 0.00000 425 6.3567 0.00000 426 6.3929 0.00000 427 6.4136 0.00000 428 6.4495 0.00000 429 6.4768 0.00000 430 6.4997 0.00000 431 6.5145 0.00000 432 6.5798 0.00000 433 6.6289 0.00000 434 6.6463 0.00000 435 6.6554 0.00000 436 6.6786 0.00000 437 6.8004 0.00000 438 6.8925 0.00000 439 6.9622 0.00000 440 6.9782 0.00000 441 7.0234 0.00000 442 7.0524 0.00000 443 7.2530 0.00000 444 7.3288 0.00000 445 7.3853 0.00000 446 7.4506 0.00000 447 7.4941 0.00000 448 7.6651 0.00000 Fermi energy: -0.1882584940 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6276 1.00000 2 -21.6510 1.00000 3 -21.1514 1.00000 4 -20.6330 1.00000 5 -12.6486 1.00000 6 -9.7978 1.00000 7 -9.7791 1.00000 8 -9.5091 1.00000 9 -8.4410 1.00000 10 -7.9716 1.00000 11 -7.9523 1.00000 12 -7.9513 1.00000 13 -7.9477 1.00000 14 -7.9431 1.00000 15 -7.9391 1.00000 16 -7.7342 1.00000 17 -7.3163 1.00000 18 -7.2617 1.00000 19 -7.2076 1.00000 20 -7.0302 1.00000 21 -7.0178 1.00000 22 -7.0146 1.00000 23 -6.9579 1.00000 24 -6.8772 1.00000 25 -6.8750 1.00000 26 -6.8730 1.00000 27 -6.8626 1.00000 28 -6.8573 1.00000 29 -6.8572 1.00000 30 -6.8513 1.00000 31 -6.8474 1.00000 32 -6.6307 1.00000 33 -6.4137 1.00000 34 -6.4095 1.00000 35 -6.3959 1.00000 36 -6.1231 1.00000 37 -6.1202 1.00000 38 -6.1134 1.00000 39 -6.1098 1.00000 40 -6.1084 1.00000 41 -6.1068 1.00000 42 -6.1052 1.00000 43 -6.1041 1.00000 44 -6.1012 1.00000 45 -6.1001 1.00000 46 -6.0983 1.00000 47 -6.0969 1.00000 48 -6.0917 1.00000 49 -6.0909 1.00000 50 -6.0820 1.00000 51 -6.0103 1.00000 52 -6.0069 1.00000 53 -6.0037 1.00000 54 -5.9499 1.00000 55 -5.9467 1.00000 56 -5.9398 1.00000 57 -5.9381 1.00000 58 -5.9354 1.00000 59 -5.9290 1.00000 60 -5.7672 1.00000 61 -5.7597 1.00000 62 -5.7561 1.00000 63 -5.7494 1.00000 64 -5.7411 1.00000 65 -5.7302 1.00000 66 -5.6303 1.00000 67 -5.6286 1.00000 68 -5.6229 1.00000 69 -5.6206 1.00000 70 -5.6163 1.00000 71 -5.6136 1.00000 72 -5.5338 1.00000 73 -5.2961 1.00000 74 -5.2776 1.00000 75 -5.2748 1.00000 76 -5.2726 1.00000 77 -5.2692 1.00000 78 -5.2630 1.00000 79 -5.2406 1.00000 80 -5.1841 1.00000 81 -5.1731 1.00000 82 -5.1596 1.00000 83 -5.1195 1.00000 84 -5.1168 1.00000 85 -5.1135 1.00000 86 -5.1076 1.00000 87 -5.1043 1.00000 88 -5.0888 1.00000 89 -5.0762 1.00000 90 -5.0727 1.00000 91 -5.0701 1.00000 92 -5.0692 1.00000 93 -5.0633 1.00000 94 -5.0574 1.00000 95 -4.7818 1.00000 96 -4.6753 1.00000 97 -4.6651 1.00000 98 -4.6628 1.00000 99 -4.6559 1.00000 100 -4.6500 1.00000 101 -4.6311 1.00000 102 -4.6110 1.00000 103 -4.6107 1.00000 104 -4.6090 1.00000 105 -4.6053 1.00000 106 -4.6008 1.00000 107 -4.5994 1.00000 108 -4.5989 1.00000 109 -4.5938 1.00000 110 -4.5932 1.00000 111 -4.5891 1.00000 112 -4.5785 1.00000 113 -4.5289 1.00000 114 -4.4695 1.00000 115 -4.4667 1.00000 116 -4.4656 1.00000 117 -4.4629 1.00000 118 -4.4585 1.00000 119 -4.3867 1.00000 120 -4.1898 1.00000 121 -4.1877 1.00000 122 -4.1850 1.00000 123 -4.1765 1.00000 124 -4.1726 1.00000 125 -4.1715 1.00000 126 -4.1682 1.00000 127 -4.1654 1.00000 128 -4.1528 1.00000 129 -4.0992 1.00000 130 -4.0938 1.00000 131 -4.0812 1.00000 132 -4.0469 1.00000 133 -4.0282 1.00000 134 -4.0219 1.00000 135 -4.0185 1.00000 136 -4.0139 1.00000 137 -4.0123 1.00000 138 -3.9980 1.00000 139 -3.9074 1.00000 140 -3.8893 1.00000 141 -3.8779 1.00000 142 -3.8763 1.00000 143 -3.8721 1.00000 144 -3.8662 1.00000 145 -3.8563 1.00000 146 -3.8526 1.00000 147 -3.8488 1.00000 148 -3.8300 1.00000 149 -3.7831 1.00000 150 -3.7397 1.00000 151 -3.7386 1.00000 152 -3.6480 1.00000 153 -3.6466 1.00000 154 -3.6429 1.00000 155 -3.6395 1.00000 156 -3.6330 1.00000 157 -3.6155 1.00000 158 -3.5481 1.00000 159 -3.5386 1.00000 160 -3.5357 1.00000 161 -3.4069 1.00000 162 -3.3971 1.00000 163 -3.3899 1.00000 164 -3.3864 1.00000 165 -3.3816 1.00000 166 -3.3798 1.00000 167 -3.3158 1.00000 168 -3.2958 1.00000 169 -3.2945 1.00000 170 -3.2918 1.00000 171 -3.2792 1.00000 172 -3.2764 1.00000 173 -3.2686 1.00000 174 -3.2657 1.00000 175 -3.2208 1.00000 176 -3.2172 1.00000 177 -3.2137 1.00000 178 -3.2022 1.00000 179 -3.1948 1.00000 180 -3.1941 1.00000 181 -3.1914 1.00000 182 -3.1879 1.00000 183 -3.1868 1.00000 184 -3.1852 1.00000 185 -3.1810 1.00000 186 -3.1808 1.00000 187 -3.1784 1.00000 188 -3.1770 1.00000 189 -3.1736 1.00000 190 -3.1720 1.00000 191 -3.1662 1.00000 192 -3.1608 1.00000 193 -3.1576 1.00000 194 -3.1533 1.00000 195 -3.0708 1.00000 196 -3.0624 1.00000 197 -3.0538 1.00000 198 -3.0475 1.00000 199 -3.0448 1.00000 200 -3.0397 1.00000 201 -3.0174 1.00000 202 -3.0048 1.00000 203 -2.9972 1.00000 204 -2.9934 1.00000 205 -2.9845 1.00000 206 -2.9588 1.00000 207 -2.9364 1.00000 208 -2.9001 1.00000 209 -2.8939 1.00000 210 -2.8901 1.00000 211 -2.8773 1.00000 212 -2.8714 1.00000 213 -2.8628 1.00000 214 -2.8562 1.00000 215 -2.8303 1.00000 216 -2.7958 1.00000 217 -2.6073 1.00000 218 -2.4900 1.00000 219 -2.4824 1.00000 220 -2.4808 1.00000 221 -2.4751 1.00000 222 -2.4699 1.00000 223 -2.4679 1.00000 224 -2.4404 1.00000 225 -2.4202 1.00000 226 -2.4197 1.00000 227 -2.4139 1.00000 228 -2.4122 1.00000 229 -2.4069 1.00000 230 -2.3942 1.00000 231 -2.3615 1.00000 232 -2.3573 1.00000 233 -2.3506 1.00000 234 -2.2990 1.00000 235 -2.2902 1.00000 236 -2.2581 1.00000 237 -2.2193 1.00000 238 -2.2178 1.00000 239 -2.2058 1.00000 240 -2.2035 1.00000 241 -2.2006 1.00000 242 -2.1877 1.00000 243 -2.1302 1.00000 244 -2.1233 1.00000 245 -2.1218 1.00000 246 -2.1177 1.00000 247 -2.0620 1.00000 248 -2.0262 1.00000 249 -1.8454 1.00000 250 -1.8416 1.00000 251 -1.8396 1.00000 252 -1.8135 1.00000 253 -1.8119 1.00000 254 -1.8104 1.00000 255 -1.7801 1.00000 256 -1.7703 1.00000 257 -1.7600 1.00000 258 -1.7512 1.00000 259 -1.7451 1.00000 260 -1.7372 1.00000 261 -1.7342 1.00000 262 -1.7307 1.00000 263 -1.7102 1.00000 264 -1.7047 1.00000 265 -1.7025 1.00000 266 -1.6994 1.00000 267 -1.6968 1.00000 268 -1.6942 1.00000 269 -1.5461 1.00000 270 -1.5414 1.00000 271 -1.5390 1.00000 272 -1.5245 1.00000 273 -1.5118 1.00000 274 -1.5083 1.00000 275 -1.4842 1.00000 276 -1.4715 1.00000 277 -1.4663 1.00000 278 -1.4590 1.00000 279 -1.4434 1.00000 280 -1.4313 1.00000 281 -1.4150 1.00000 282 -1.4142 1.00000 283 -1.4091 1.00000 284 -1.4023 1.00000 285 -1.3957 1.00000 286 -1.3813 1.00000 287 -1.3691 1.00000 288 -1.2629 1.00000 289 -1.2617 1.00000 290 -1.2485 1.00000 291 -1.2438 1.00000 292 -1.2401 1.00000 293 -1.2360 1.00000 294 -1.2213 1.00000 295 -1.1450 1.00000 296 -1.1439 1.00000 297 -1.1318 1.00000 298 -0.9739 1.00000 299 -0.9399 1.00000 300 -0.9212 1.00000 301 -0.7547 1.00000 302 -0.7493 1.00000 303 -0.7262 1.00000 304 -0.7224 1.00000 305 -0.7212 1.00000 306 -0.7149 1.00000 307 -0.6677 1.00000 308 -0.6619 1.00000 309 -0.6052 1.00000 310 -0.5501 1.00000 311 -0.5318 1.00000 312 -0.5278 1.00000 313 -0.5247 1.00000 314 -0.5119 1.00000 315 -0.4548 1.00000 316 -0.4103 1.00000 317 -0.4060 1.00000 318 -0.3473 1.00003 319 -0.3293 1.00025 320 -0.3243 1.00041 321 -0.3192 1.00067 322 -0.2268 0.98248 323 -0.2062 0.78375 324 -0.1723 0.24480 325 -0.1686 0.19359 326 -0.1603 0.09936 327 -0.1517 0.02990 328 -0.1511 0.02622 329 -0.1500 0.01945 330 -0.1462 0.00026 331 -0.1437 -0.00976 332 -0.1380 -0.02571 333 -0.1353 -0.03020 334 -0.1328 -0.03302 335 -0.1125 -0.02695 336 -0.0894 -0.00859 337 -0.0868 -0.00728 338 -0.0823 -0.00534 339 0.0482 -0.00000 340 0.0541 -0.00000 341 0.0780 -0.00000 342 0.0836 -0.00000 343 0.0872 -0.00000 344 0.0898 -0.00000 345 0.0911 -0.00000 346 0.0967 -0.00000 347 0.1045 -0.00000 348 0.1052 -0.00000 349 0.1114 -0.00000 350 0.1147 -0.00000 351 0.1184 -0.00000 352 0.1202 -0.00000 353 0.2607 -0.00000 354 0.3767 -0.00000 355 0.3772 -0.00000 356 0.3948 -0.00000 357 0.4262 -0.00000 358 0.4276 -0.00000 359 0.4278 -0.00000 360 0.5577 -0.00000 361 0.7391 -0.00000 362 0.7712 -0.00000 363 0.8244 -0.00000 364 1.8729 0.00000 365 1.8757 0.00000 366 1.8781 0.00000 367 1.8796 0.00000 368 1.8806 0.00000 369 1.8815 0.00000 370 2.0931 0.00000 371 2.1162 0.00000 372 2.1738 0.00000 373 2.1897 0.00000 374 2.1950 0.00000 375 2.2041 0.00000 376 2.2162 0.00000 377 2.2241 0.00000 378 2.3340 0.00000 379 2.3945 0.00000 380 2.4009 0.00000 381 2.4089 0.00000 382 2.4144 0.00000 383 2.4181 0.00000 384 2.4784 0.00000 385 2.5409 0.00000 386 2.5479 0.00000 387 2.5848 0.00000 388 2.8812 0.00000 389 2.8871 0.00000 390 2.8932 0.00000 391 3.4054 0.00000 392 3.4888 0.00000 393 3.5100 0.00000 394 3.5195 0.00000 395 3.5392 0.00000 396 3.6153 0.00000 397 3.9078 0.00000 398 4.3215 0.00000 399 4.3931 0.00000 400 4.4969 0.00000 401 4.5215 0.00000 402 4.5381 0.00000 403 4.5978 0.00000 404 4.8045 0.00000 405 4.8617 0.00000 406 5.2121 0.00000 407 5.3169 0.00000 408 5.3360 0.00000 409 5.3622 0.00000 410 5.3914 0.00000 411 5.4215 0.00000 412 5.4449 0.00000 413 5.5537 0.00000 414 5.7168 0.00000 415 5.8035 0.00000 416 5.8380 0.00000 417 5.8518 0.00000 418 5.8868 0.00000 419 5.9332 0.00000 420 5.9415 0.00000 421 6.0505 0.00000 422 6.2438 0.00000 423 6.3445 0.00000 424 6.3886 0.00000 425 6.4073 0.00000 426 6.4153 0.00000 427 6.4411 0.00000 428 6.4644 0.00000 429 6.4862 0.00000 430 6.6460 0.00000 431 6.7104 0.00000 432 6.7828 0.00000 433 6.7977 0.00000 434 6.8314 0.00000 435 6.8450 0.00000 436 6.9172 0.00000 437 7.0197 0.00000 438 7.1743 0.00000 439 7.2264 0.00000 440 7.2462 0.00000 441 7.3021 0.00000 442 7.3470 0.00000 443 7.4056 0.00000 444 7.4166 0.00000 445 7.4542 0.00000 446 7.4812 0.00000 447 8.6948 0.00000 448 8.8168 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.6275 1.00000 2 -21.6508 1.00000 3 -21.1513 1.00000 4 -20.6330 1.00000 5 -12.6487 1.00000 6 -9.7883 1.00000 7 -9.5451 1.00000 8 -9.5087 1.00000 9 -8.8661 1.00000 10 -8.2640 1.00000 11 -8.2514 1.00000 12 -8.2008 1.00000 13 -7.7468 1.00000 14 -7.5525 1.00000 15 -7.3727 1.00000 16 -7.3619 1.00000 17 -7.2447 1.00000 18 -7.1754 1.00000 19 -7.0817 1.00000 20 -7.0451 1.00000 21 -7.0308 1.00000 22 -7.0239 1.00000 23 -7.0193 1.00000 24 -6.8655 1.00000 25 -6.8467 1.00000 26 -6.7961 1.00000 27 -6.7486 1.00000 28 -6.6892 1.00000 29 -6.6806 1.00000 30 -6.6412 1.00000 31 -6.6222 1.00000 32 -6.6082 1.00000 33 -6.5198 1.00000 34 -6.5100 1.00000 35 -6.4687 1.00000 36 -6.4075 1.00000 37 -6.4006 1.00000 38 -6.3831 1.00000 39 -6.2941 1.00000 40 -6.2878 1.00000 41 -6.2812 1.00000 42 -6.2624 1.00000 43 -6.2525 1.00000 44 -6.1537 1.00000 45 -6.1459 1.00000 46 -6.1309 1.00000 47 -6.0923 1.00000 48 -6.0464 1.00000 49 -6.0406 1.00000 50 -5.9750 1.00000 51 -5.9731 1.00000 52 -5.9521 1.00000 53 -5.9465 1.00000 54 -5.9343 1.00000 55 -5.9283 1.00000 56 -5.9077 1.00000 57 -5.8960 1.00000 58 -5.8869 1.00000 59 -5.8823 1.00000 60 -5.8775 1.00000 61 -5.8722 1.00000 62 -5.8700 1.00000 63 -5.8587 1.00000 64 -5.7947 1.00000 65 -5.7900 1.00000 66 -5.7217 1.00000 67 -5.7139 1.00000 68 -5.6647 1.00000 69 -5.6381 1.00000 70 -5.6204 1.00000 71 -5.5669 1.00000 72 -5.5418 1.00000 73 -5.5345 1.00000 74 -5.5282 1.00000 75 -5.4799 1.00000 76 -5.4607 1.00000 77 -5.4534 1.00000 78 -5.3443 1.00000 79 -5.3381 1.00000 80 -5.2437 1.00000 81 -5.2268 1.00000 82 -5.2036 1.00000 83 -5.1659 1.00000 84 -5.1528 1.00000 85 -5.1197 1.00000 86 -5.1038 1.00000 87 -5.0869 1.00000 88 -5.0131 1.00000 89 -5.0056 1.00000 90 -4.9912 1.00000 91 -4.9837 1.00000 92 -4.9566 1.00000 93 -4.9363 1.00000 94 -4.9216 1.00000 95 -4.9115 1.00000 96 -4.8762 1.00000 97 -4.8385 1.00000 98 -4.8186 1.00000 99 -4.7793 1.00000 100 -4.7574 1.00000 101 -4.7163 1.00000 102 -4.7093 1.00000 103 -4.6980 1.00000 104 -4.6806 1.00000 105 -4.6734 1.00000 106 -4.6506 1.00000 107 -4.6373 1.00000 108 -4.5959 1.00000 109 -4.5545 1.00000 110 -4.5480 1.00000 111 -4.5240 1.00000 112 -4.5151 1.00000 113 -4.4941 1.00000 114 -4.4694 1.00000 115 -4.4369 1.00000 116 -4.4155 1.00000 117 -4.3844 1.00000 118 -4.3021 1.00000 119 -4.2989 1.00000 120 -4.2971 1.00000 121 -4.2598 1.00000 122 -4.2533 1.00000 123 -4.1915 1.00000 124 -4.1730 1.00000 125 -4.1105 1.00000 126 -4.1021 1.00000 127 -4.0954 1.00000 128 -4.0921 1.00000 129 -4.0620 1.00000 130 -4.0576 1.00000 131 -4.0041 1.00000 132 -3.9948 1.00000 133 -3.9910 1.00000 134 -3.9878 1.00000 135 -3.9779 1.00000 136 -3.9449 1.00000 137 -3.9312 1.00000 138 -3.9167 1.00000 139 -3.9061 1.00000 140 -3.8927 1.00000 141 -3.8719 1.00000 142 -3.8668 1.00000 143 -3.8614 1.00000 144 -3.8284 1.00000 145 -3.8123 1.00000 146 -3.7921 1.00000 147 -3.7760 1.00000 148 -3.7083 1.00000 149 -3.7002 1.00000 150 -3.6925 1.00000 151 -3.6833 1.00000 152 -3.6730 1.00000 153 -3.6676 1.00000 154 -3.6513 1.00000 155 -3.6114 1.00000 156 -3.6011 1.00000 157 -3.5858 1.00000 158 -3.5674 1.00000 159 -3.5566 1.00000 160 -3.5331 1.00000 161 -3.5181 1.00000 162 -3.4958 1.00000 163 -3.4910 1.00000 164 -3.4800 1.00000 165 -3.4709 1.00000 166 -3.4684 1.00000 167 -3.4575 1.00000 168 -3.4338 1.00000 169 -3.4290 1.00000 170 -3.4214 1.00000 171 -3.3695 1.00000 172 -3.3664 1.00000 173 -3.3528 1.00000 174 -3.3386 1.00000 175 -3.3262 1.00000 176 -3.3193 1.00000 177 -3.3080 1.00000 178 -3.3002 1.00000 179 -3.2823 1.00000 180 -3.2786 1.00000 181 -3.2717 1.00000 182 -3.2274 1.00000 183 -3.2167 1.00000 184 -3.1976 1.00000 185 -3.1808 1.00000 186 -3.1691 1.00000 187 -3.1582 1.00000 188 -3.1491 1.00000 189 -3.1449 1.00000 190 -3.1308 1.00000 191 -3.1230 1.00000 192 -3.1191 1.00000 193 -3.1121 1.00000 194 -3.0956 1.00000 195 -3.0915 1.00000 196 -3.0895 1.00000 197 -3.0711 1.00000 198 -3.0452 1.00000 199 -3.0155 1.00000 200 -2.9375 1.00000 201 -2.9229 1.00000 202 -2.9054 1.00000 203 -2.8489 1.00000 204 -2.8429 1.00000 205 -2.8309 1.00000 206 -2.8153 1.00000 207 -2.8055 1.00000 208 -2.7899 1.00000 209 -2.7165 1.00000 210 -2.7114 1.00000 211 -2.6965 1.00000 212 -2.6904 1.00000 213 -2.6862 1.00000 214 -2.6078 1.00000 215 -2.5699 1.00000 216 -2.5451 1.00000 217 -2.5310 1.00000 218 -2.5286 1.00000 219 -2.5148 1.00000 220 -2.4994 1.00000 221 -2.4403 1.00000 222 -2.3777 1.00000 223 -2.3632 1.00000 224 -2.3584 1.00000 225 -2.3563 1.00000 226 -2.3521 1.00000 227 -2.3484 1.00000 228 -2.3426 1.00000 229 -2.3367 1.00000 230 -2.3281 1.00000 231 -2.3203 1.00000 232 -2.3095 1.00000 233 -2.2841 1.00000 234 -2.2661 1.00000 235 -2.2468 1.00000 236 -2.2412 1.00000 237 -2.2138 1.00000 238 -2.1582 1.00000 239 -2.1546 1.00000 240 -2.1469 1.00000 241 -2.1425 1.00000 242 -2.1019 1.00000 243 -2.0895 1.00000 244 -2.0610 1.00000 245 -2.0132 1.00000 246 -1.9778 1.00000 247 -1.9510 1.00000 248 -1.9415 1.00000 249 -1.9120 1.00000 250 -1.9047 1.00000 251 -1.8795 1.00000 252 -1.8754 1.00000 253 -1.7984 1.00000 254 -1.7935 1.00000 255 -1.7709 1.00000 256 -1.7572 1.00000 257 -1.6966 1.00000 258 -1.6890 1.00000 259 -1.6069 1.00000 260 -1.5930 1.00000 261 -1.5888 1.00000 262 -1.5679 1.00000 263 -1.5646 1.00000 264 -1.5496 1.00000 265 -1.5477 1.00000 266 -1.4987 1.00000 267 -1.4932 1.00000 268 -1.4177 1.00000 269 -1.3995 1.00000 270 -1.3861 1.00000 271 -1.3826 1.00000 272 -1.3744 1.00000 273 -1.3566 1.00000 274 -1.3306 1.00000 275 -1.3225 1.00000 276 -1.3059 1.00000 277 -1.2971 1.00000 278 -1.2944 1.00000 279 -1.2877 1.00000 280 -1.2809 1.00000 281 -1.2607 1.00000 282 -1.2483 1.00000 283 -1.2389 1.00000 284 -1.2163 1.00000 285 -1.1940 1.00000 286 -1.1827 1.00000 287 -1.1683 1.00000 288 -1.1423 1.00000 289 -1.1230 1.00000 290 -1.0886 1.00000 291 -1.0856 1.00000 292 -1.0442 1.00000 293 -1.0311 1.00000 294 -1.0246 1.00000 295 -1.0212 1.00000 296 -1.0109 1.00000 297 -0.9775 1.00000 298 -0.8698 1.00000 299 -0.8582 1.00000 300 -0.8255 1.00000 301 -0.8193 1.00000 302 -0.8067 1.00000 303 -0.8001 1.00000 304 -0.7819 1.00000 305 -0.7563 1.00000 306 -0.7350 1.00000 307 -0.7014 1.00000 308 -0.6877 1.00000 309 -0.6714 1.00000 310 -0.6379 1.00000 311 -0.6219 1.00000 312 -0.6175 1.00000 313 -0.6068 1.00000 314 -0.5705 1.00000 315 -0.5566 1.00000 316 -0.5516 1.00000 317 -0.5163 1.00000 318 -0.5084 1.00000 319 -0.4951 1.00000 320 -0.4872 1.00000 321 -0.4412 1.00000 322 -0.4349 1.00000 323 -0.4057 1.00000 324 -0.3951 1.00000 325 -0.3797 1.00000 326 -0.3722 1.00000 327 -0.3701 1.00000 328 -0.3558 1.00001 329 -0.3534 1.00002 330 -0.3282 1.00027 331 -0.3222 1.00050 332 -0.3099 1.00155 333 -0.3071 1.00198 334 -0.3004 1.00339 335 -0.2905 1.00687 336 -0.2438 1.03317 337 -0.2079 0.80589 338 -0.1836 0.42191 339 -0.1777 0.32588 340 -0.1601 0.09727 341 -0.1271 -0.03546 342 -0.1193 -0.03253 343 -0.1109 -0.02554 344 -0.1079 -0.02273 345 -0.1033 -0.01859 346 -0.0955 -0.01241 347 -0.0765 -0.00349 348 -0.0735 -0.00275 349 0.0453 -0.00000 350 0.0793 -0.00000 351 0.0818 -0.00000 352 0.1139 -0.00000 353 0.1230 -0.00000 354 0.1429 -0.00000 355 0.1573 -0.00000 356 0.1603 -0.00000 357 0.3715 -0.00000 358 0.4649 -0.00000 359 0.4854 -0.00000 360 0.4871 -0.00000 361 0.5834 -0.00000 362 0.6270 -0.00000 363 0.6650 -0.00000 364 0.6709 -0.00000 365 0.7654 -0.00000 366 1.3005 0.00000 367 1.4164 0.00000 368 1.4259 0.00000 369 1.5152 0.00000 370 1.5892 0.00000 371 1.6907 0.00000 372 1.7264 0.00000 373 1.7931 0.00000 374 1.7954 0.00000 375 1.8873 0.00000 376 1.9969 0.00000 377 2.1153 0.00000 378 2.1265 0.00000 379 2.2927 0.00000 380 2.3066 0.00000 381 2.7356 0.00000 382 2.7725 0.00000 383 2.7968 0.00000 384 2.8445 0.00000 385 3.0004 0.00000 386 3.0629 0.00000 387 3.3289 0.00000 388 3.3400 0.00000 389 3.3538 0.00000 390 3.3944 0.00000 391 3.6943 0.00000 392 3.7927 0.00000 393 3.9056 0.00000 394 3.9825 0.00000 395 4.0368 0.00000 396 4.1044 0.00000 397 4.1398 0.00000 398 4.1733 0.00000 399 4.2615 0.00000 400 4.2879 0.00000 401 4.6593 0.00000 402 4.9304 0.00000 403 5.0697 0.00000 404 5.0750 0.00000 405 5.2293 0.00000 406 5.2601 0.00000 407 5.3254 0.00000 408 5.4018 0.00000 409 5.4167 0.00000 410 5.4830 0.00000 411 5.5268 0.00000 412 5.5759 0.00000 413 5.6999 0.00000 414 5.7462 0.00000 415 5.7775 0.00000 416 5.8203 0.00000 417 5.8820 0.00000 418 5.9220 0.00000 419 5.9558 0.00000 420 5.9947 0.00000 421 5.9996 0.00000 422 6.0047 0.00000 423 6.0156 0.00000 424 6.0473 0.00000 425 6.0775 0.00000 426 6.1227 0.00000 427 6.1493 0.00000 428 6.3227 0.00000 429 6.3984 0.00000 430 6.4248 0.00000 431 6.5101 0.00000 432 6.5471 0.00000 433 6.6327 0.00000 434 6.7339 0.00000 435 6.7396 0.00000 436 6.7764 0.00000 437 6.8014 0.00000 438 6.8303 0.00000 439 6.8457 0.00000 440 6.8668 0.00000 441 6.9498 0.00000 442 6.9726 0.00000 443 7.0215 0.00000 444 7.0437 0.00000 445 7.0652 0.00000 446 7.1334 0.00000 447 7.1637 0.00000 448 7.2507 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.6275 1.00000 2 -21.6508 1.00000 3 -21.1513 1.00000 4 -20.6329 1.00000 5 -12.6486 1.00000 6 -9.7880 1.00000 7 -9.5459 1.00000 8 -9.5083 1.00000 9 -8.8659 1.00000 10 -8.2627 1.00000 11 -8.2520 1.00000 12 -8.2020 1.00000 13 -7.7497 1.00000 14 -7.5424 1.00000 15 -7.3739 1.00000 16 -7.3618 1.00000 17 -7.2474 1.00000 18 -7.1947 1.00000 19 -7.0823 1.00000 20 -7.0399 1.00000 21 -7.0309 1.00000 22 -7.0215 1.00000 23 -7.0099 1.00000 24 -6.8571 1.00000 25 -6.8454 1.00000 26 -6.7978 1.00000 27 -6.7465 1.00000 28 -6.6885 1.00000 29 -6.6819 1.00000 30 -6.6437 1.00000 31 -6.6215 1.00000 32 -6.6171 1.00000 33 -6.5175 1.00000 34 -6.5060 1.00000 35 -6.4675 1.00000 36 -6.4059 1.00000 37 -6.4032 1.00000 38 -6.3834 1.00000 39 -6.3004 1.00000 40 -6.2852 1.00000 41 -6.2807 1.00000 42 -6.2596 1.00000 43 -6.2503 1.00000 44 -6.1497 1.00000 45 -6.1438 1.00000 46 -6.1350 1.00000 47 -6.1014 1.00000 48 -6.0474 1.00000 49 -6.0423 1.00000 50 -5.9810 1.00000 51 -5.9746 1.00000 52 -5.9526 1.00000 53 -5.9483 1.00000 54 -5.9344 1.00000 55 -5.9252 1.00000 56 -5.9088 1.00000 57 -5.9004 1.00000 58 -5.8849 1.00000 59 -5.8820 1.00000 60 -5.8768 1.00000 61 -5.8753 1.00000 62 -5.8670 1.00000 63 -5.8616 1.00000 64 -5.7945 1.00000 65 -5.7900 1.00000 66 -5.7197 1.00000 67 -5.7133 1.00000 68 -5.6581 1.00000 69 -5.6412 1.00000 70 -5.6200 1.00000 71 -5.5660 1.00000 72 -5.5399 1.00000 73 -5.5343 1.00000 74 -5.5291 1.00000 75 -5.4762 1.00000 76 -5.4581 1.00000 77 -5.4558 1.00000 78 -5.3464 1.00000 79 -5.3403 1.00000 80 -5.2345 1.00000 81 -5.2258 1.00000 82 -5.2074 1.00000 83 -5.1588 1.00000 84 -5.1477 1.00000 85 -5.1176 1.00000 86 -5.1058 1.00000 87 -5.0932 1.00000 88 -5.0147 1.00000 89 -5.0093 1.00000 90 -4.9855 1.00000 91 -4.9810 1.00000 92 -4.9482 1.00000 93 -4.9383 1.00000 94 -4.9246 1.00000 95 -4.9140 1.00000 96 -4.8896 1.00000 97 -4.8235 1.00000 98 -4.8145 1.00000 99 -4.7775 1.00000 100 -4.7525 1.00000 101 -4.7395 1.00000 102 -4.7144 1.00000 103 -4.7025 1.00000 104 -4.6794 1.00000 105 -4.6720 1.00000 106 -4.6551 1.00000 107 -4.6347 1.00000 108 -4.5847 1.00000 109 -4.5571 1.00000 110 -4.5476 1.00000 111 -4.5228 1.00000 112 -4.5039 1.00000 113 -4.4900 1.00000 114 -4.4847 1.00000 115 -4.4361 1.00000 116 -4.4252 1.00000 117 -4.3934 1.00000 118 -4.3030 1.00000 119 -4.2977 1.00000 120 -4.2855 1.00000 121 -4.2623 1.00000 122 -4.2428 1.00000 123 -4.1894 1.00000 124 -4.1841 1.00000 125 -4.1114 1.00000 126 -4.1036 1.00000 127 -4.1003 1.00000 128 -4.0899 1.00000 129 -4.0644 1.00000 130 -4.0523 1.00000 131 -4.0122 1.00000 132 -3.9994 1.00000 133 -3.9898 1.00000 134 -3.9883 1.00000 135 -3.9752 1.00000 136 -3.9486 1.00000 137 -3.9312 1.00000 138 -3.9168 1.00000 139 -3.9062 1.00000 140 -3.8855 1.00000 141 -3.8687 1.00000 142 -3.8630 1.00000 143 -3.8519 1.00000 144 -3.8244 1.00000 145 -3.8185 1.00000 146 -3.8034 1.00000 147 -3.7639 1.00000 148 -3.7127 1.00000 149 -3.7008 1.00000 150 -3.6902 1.00000 151 -3.6844 1.00000 152 -3.6736 1.00000 153 -3.6707 1.00000 154 -3.6496 1.00000 155 -3.6182 1.00000 156 -3.6002 1.00000 157 -3.5852 1.00000 158 -3.5644 1.00000 159 -3.5561 1.00000 160 -3.5321 1.00000 161 -3.5205 1.00000 162 -3.4952 1.00000 163 -3.4878 1.00000 164 -3.4761 1.00000 165 -3.4718 1.00000 166 -3.4633 1.00000 167 -3.4558 1.00000 168 -3.4299 1.00000 169 -3.4235 1.00000 170 -3.4146 1.00000 171 -3.3689 1.00000 172 -3.3653 1.00000 173 -3.3487 1.00000 174 -3.3356 1.00000 175 -3.3287 1.00000 176 -3.3183 1.00000 177 -3.3029 1.00000 178 -3.2958 1.00000 179 -3.2797 1.00000 180 -3.2760 1.00000 181 -3.2734 1.00000 182 -3.2302 1.00000 183 -3.2157 1.00000 184 -3.1960 1.00000 185 -3.1797 1.00000 186 -3.1778 1.00000 187 -3.1581 1.00000 188 -3.1510 1.00000 189 -3.1427 1.00000 190 -3.1312 1.00000 191 -3.1286 1.00000 192 -3.1233 1.00000 193 -3.1195 1.00000 194 -3.0995 1.00000 195 -3.0945 1.00000 196 -3.0858 1.00000 197 -3.0730 1.00000 198 -3.0454 1.00000 199 -3.0169 1.00000 200 -2.9436 1.00000 201 -2.9183 1.00000 202 -2.9070 1.00000 203 -2.8538 1.00000 204 -2.8371 1.00000 205 -2.8314 1.00000 206 -2.8111 1.00000 207 -2.8080 1.00000 208 -2.7858 1.00000 209 -2.7183 1.00000 210 -2.7097 1.00000 211 -2.6970 1.00000 212 -2.6903 1.00000 213 -2.6804 1.00000 214 -2.6171 1.00000 215 -2.5649 1.00000 216 -2.5458 1.00000 217 -2.5329 1.00000 218 -2.5287 1.00000 219 -2.5143 1.00000 220 -2.4935 1.00000 221 -2.4625 1.00000 222 -2.3753 1.00000 223 -2.3708 1.00000 224 -2.3626 1.00000 225 -2.3573 1.00000 226 -2.3533 1.00000 227 -2.3483 1.00000 228 -2.3414 1.00000 229 -2.3338 1.00000 230 -2.3241 1.00000 231 -2.3145 1.00000 232 -2.3062 1.00000 233 -2.2828 1.00000 234 -2.2619 1.00000 235 -2.2529 1.00000 236 -2.2422 1.00000 237 -2.2247 1.00000 238 -2.1585 1.00000 239 -2.1561 1.00000 240 -2.1418 1.00000 241 -2.1394 1.00000 242 -2.1014 1.00000 243 -2.0868 1.00000 244 -2.0724 1.00000 245 -1.9992 1.00000 246 -1.9756 1.00000 247 -1.9494 1.00000 248 -1.9428 1.00000 249 -1.9159 1.00000 250 -1.9052 1.00000 251 -1.8853 1.00000 252 -1.8745 1.00000 253 -1.7995 1.00000 254 -1.7946 1.00000 255 -1.7670 1.00000 256 -1.7620 1.00000 257 -1.6958 1.00000 258 -1.6897 1.00000 259 -1.6092 1.00000 260 -1.5934 1.00000 261 -1.5830 1.00000 262 -1.5663 1.00000 263 -1.5626 1.00000 264 -1.5509 1.00000 265 -1.5482 1.00000 266 -1.4964 1.00000 267 -1.4896 1.00000 268 -1.4124 1.00000 269 -1.4066 1.00000 270 -1.3857 1.00000 271 -1.3835 1.00000 272 -1.3750 1.00000 273 -1.3494 1.00000 274 -1.3325 1.00000 275 -1.3298 1.00000 276 -1.3029 1.00000 277 -1.2980 1.00000 278 -1.2926 1.00000 279 -1.2884 1.00000 280 -1.2801 1.00000 281 -1.2586 1.00000 282 -1.2499 1.00000 283 -1.2364 1.00000 284 -1.2161 1.00000 285 -1.1912 1.00000 286 -1.1859 1.00000 287 -1.1683 1.00000 288 -1.1422 1.00000 289 -1.1294 1.00000 290 -1.0897 1.00000 291 -1.0862 1.00000 292 -1.0476 1.00000 293 -1.0325 1.00000 294 -1.0231 1.00000 295 -1.0194 1.00000 296 -1.0120 1.00000 297 -0.9731 1.00000 298 -0.8703 1.00000 299 -0.8576 1.00000 300 -0.8330 1.00000 301 -0.8201 1.00000 302 -0.8056 1.00000 303 -0.8009 1.00000 304 -0.7669 1.00000 305 -0.7565 1.00000 306 -0.7400 1.00000 307 -0.7009 1.00000 308 -0.6868 1.00000 309 -0.6726 1.00000 310 -0.6367 1.00000 311 -0.6239 1.00000 312 -0.6188 1.00000 313 -0.6021 1.00000 314 -0.5694 1.00000 315 -0.5555 1.00000 316 -0.5528 1.00000 317 -0.5198 1.00000 318 -0.5018 1.00000 319 -0.4986 1.00000 320 -0.4829 1.00000 321 -0.4402 1.00000 322 -0.4338 1.00000 323 -0.4105 1.00000 324 -0.3921 1.00000 325 -0.3782 1.00000 326 -0.3755 1.00000 327 -0.3683 1.00000 328 -0.3562 1.00001 329 -0.3511 1.00002 330 -0.3300 1.00023 331 -0.3199 1.00063 332 -0.3118 1.00132 333 -0.3092 1.00166 334 -0.3024 1.00289 335 -0.2941 1.00539 336 -0.2501 1.03544 337 -0.2129 0.86572 338 -0.1878 0.49246 339 -0.1802 0.36531 340 -0.1607 0.10307 341 -0.1251 -0.03525 342 -0.1190 -0.03231 343 -0.1138 -0.02811 344 -0.1097 -0.02444 345 -0.1057 -0.02070 346 -0.0996 -0.01550 347 -0.0751 -0.00312 348 -0.0740 -0.00287 349 0.0475 -0.00000 350 0.0805 -0.00000 351 0.0837 -0.00000 352 0.1144 -0.00000 353 0.1314 -0.00000 354 0.1469 -0.00000 355 0.1581 -0.00000 356 0.1620 -0.00000 357 0.3677 -0.00000 358 0.4679 -0.00000 359 0.4860 -0.00000 360 0.4872 -0.00000 361 0.5811 -0.00000 362 0.6246 -0.00000 363 0.6625 -0.00000 364 0.6750 -0.00000 365 0.7693 -0.00000 366 1.3046 0.00000 367 1.4168 0.00000 368 1.4258 0.00000 369 1.5104 0.00000 370 1.5910 0.00000 371 1.6871 0.00000 372 1.7442 0.00000 373 1.7938 0.00000 374 1.7949 0.00000 375 1.8885 0.00000 376 1.9873 0.00000 377 2.1150 0.00000 378 2.1246 0.00000 379 2.2934 0.00000 380 2.3066 0.00000 381 2.7434 0.00000 382 2.7723 0.00000 383 2.8000 0.00000 384 2.8238 0.00000 385 3.0007 0.00000 386 3.1068 0.00000 387 3.3098 0.00000 388 3.3413 0.00000 389 3.3449 0.00000 390 3.4003 0.00000 391 3.6914 0.00000 392 3.7688 0.00000 393 3.9112 0.00000 394 3.9882 0.00000 395 4.0205 0.00000 396 4.0942 0.00000 397 4.1391 0.00000 398 4.2067 0.00000 399 4.2590 0.00000 400 4.2911 0.00000 401 4.6803 0.00000 402 4.8686 0.00000 403 5.0673 0.00000 404 5.0742 0.00000 405 5.2251 0.00000 406 5.2862 0.00000 407 5.3481 0.00000 408 5.4016 0.00000 409 5.4269 0.00000 410 5.4831 0.00000 411 5.4973 0.00000 412 5.5667 0.00000 413 5.6859 0.00000 414 5.7577 0.00000 415 5.7788 0.00000 416 5.8484 0.00000 417 5.8940 0.00000 418 5.9426 0.00000 419 5.9672 0.00000 420 5.9813 0.00000 421 5.9987 0.00000 422 6.0094 0.00000 423 6.0167 0.00000 424 6.0362 0.00000 425 6.0657 0.00000 426 6.1234 0.00000 427 6.1759 0.00000 428 6.3254 0.00000 429 6.3995 0.00000 430 6.4071 0.00000 431 6.4288 0.00000 432 6.5818 0.00000 433 6.6346 0.00000 434 6.6923 0.00000 435 6.7413 0.00000 436 6.7790 0.00000 437 6.8047 0.00000 438 6.8208 0.00000 439 6.8681 0.00000 440 6.9221 0.00000 441 6.9600 0.00000 442 7.0068 0.00000 443 7.0218 0.00000 444 7.1208 0.00000 445 7.1620 0.00000 446 7.3727 0.00000 447 7.7334 0.00000 448 8.4110 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.6275 1.00000 2 -21.6508 1.00000 3 -21.1514 1.00000 4 -20.6329 1.00000 5 -12.6486 1.00000 6 -9.7888 1.00000 7 -9.5452 1.00000 8 -9.5083 1.00000 9 -8.8663 1.00000 10 -8.2592 1.00000 11 -8.2538 1.00000 12 -8.2025 1.00000 13 -7.7522 1.00000 14 -7.5374 1.00000 15 -7.3722 1.00000 16 -7.3609 1.00000 17 -7.2460 1.00000 18 -7.1946 1.00000 19 -7.0846 1.00000 20 -7.0450 1.00000 21 -7.0320 1.00000 22 -7.0290 1.00000 23 -7.0099 1.00000 24 -6.8651 1.00000 25 -6.8445 1.00000 26 -6.7932 1.00000 27 -6.7446 1.00000 28 -6.6906 1.00000 29 -6.6785 1.00000 30 -6.6423 1.00000 31 -6.6208 1.00000 32 -6.6074 1.00000 33 -6.5204 1.00000 34 -6.5088 1.00000 35 -6.4724 1.00000 36 -6.4063 1.00000 37 -6.4009 1.00000 38 -6.3855 1.00000 39 -6.2947 1.00000 40 -6.2887 1.00000 41 -6.2818 1.00000 42 -6.2642 1.00000 43 -6.2533 1.00000 44 -6.1524 1.00000 45 -6.1473 1.00000 46 -6.1343 1.00000 47 -6.0980 1.00000 48 -6.0466 1.00000 49 -6.0357 1.00000 50 -5.9730 1.00000 51 -5.9694 1.00000 52 -5.9514 1.00000 53 -5.9443 1.00000 54 -5.9327 1.00000 55 -5.9258 1.00000 56 -5.9059 1.00000 57 -5.9019 1.00000 58 -5.8869 1.00000 59 -5.8822 1.00000 60 -5.8774 1.00000 61 -5.8702 1.00000 62 -5.8690 1.00000 63 -5.8580 1.00000 64 -5.7941 1.00000 65 -5.7891 1.00000 66 -5.7198 1.00000 67 -5.7148 1.00000 68 -5.6608 1.00000 69 -5.6404 1.00000 70 -5.6146 1.00000 71 -5.5670 1.00000 72 -5.5371 1.00000 73 -5.5335 1.00000 74 -5.5252 1.00000 75 -5.4874 1.00000 76 -5.4620 1.00000 77 -5.4565 1.00000 78 -5.3403 1.00000 79 -5.3382 1.00000 80 -5.2560 1.00000 81 -5.2243 1.00000 82 -5.1830 1.00000 83 -5.1670 1.00000 84 -5.1546 1.00000 85 -5.1199 1.00000 86 -5.1044 1.00000 87 -5.0882 1.00000 88 -5.0149 1.00000 89 -5.0040 1.00000 90 -4.9884 1.00000 91 -4.9834 1.00000 92 -4.9558 1.00000 93 -4.9399 1.00000 94 -4.9204 1.00000 95 -4.9134 1.00000 96 -4.8850 1.00000 97 -4.8265 1.00000 98 -4.8202 1.00000 99 -4.7826 1.00000 100 -4.7577 1.00000 101 -4.7378 1.00000 102 -4.7115 1.00000 103 -4.7007 1.00000 104 -4.6761 1.00000 105 -4.6728 1.00000 106 -4.6596 1.00000 107 -4.6387 1.00000 108 -4.5819 1.00000 109 -4.5568 1.00000 110 -4.5476 1.00000 111 -4.5255 1.00000 112 -4.4997 1.00000 113 -4.4910 1.00000 114 -4.4779 1.00000 115 -4.4380 1.00000 116 -4.4241 1.00000 117 -4.3955 1.00000 118 -4.3078 1.00000 119 -4.3014 1.00000 120 -4.2841 1.00000 121 -4.2562 1.00000 122 -4.2444 1.00000 123 -4.1832 1.00000 124 -4.1717 1.00000 125 -4.1166 1.00000 126 -4.1025 1.00000 127 -4.0928 1.00000 128 -4.0853 1.00000 129 -4.0657 1.00000 130 -4.0605 1.00000 131 -3.9940 1.00000 132 -3.9916 1.00000 133 -3.9882 1.00000 134 -3.9813 1.00000 135 -3.9727 1.00000 136 -3.9389 1.00000 137 -3.9319 1.00000 138 -3.9160 1.00000 139 -3.9129 1.00000 140 -3.8940 1.00000 141 -3.8809 1.00000 142 -3.8677 1.00000 143 -3.8553 1.00000 144 -3.8239 1.00000 145 -3.8167 1.00000 146 -3.8046 1.00000 147 -3.7748 1.00000 148 -3.7092 1.00000 149 -3.7005 1.00000 150 -3.6874 1.00000 151 -3.6823 1.00000 152 -3.6747 1.00000 153 -3.6699 1.00000 154 -3.6516 1.00000 155 -3.6068 1.00000 156 -3.5994 1.00000 157 -3.5862 1.00000 158 -3.5703 1.00000 159 -3.5666 1.00000 160 -3.5289 1.00000 161 -3.5232 1.00000 162 -3.4969 1.00000 163 -3.4905 1.00000 164 -3.4887 1.00000 165 -3.4797 1.00000 166 -3.4718 1.00000 167 -3.4623 1.00000 168 -3.4464 1.00000 169 -3.4407 1.00000 170 -3.4249 1.00000 171 -3.3723 1.00000 172 -3.3695 1.00000 173 -3.3504 1.00000 174 -3.3452 1.00000 175 -3.3281 1.00000 176 -3.3246 1.00000 177 -3.3138 1.00000 178 -3.3070 1.00000 179 -3.2850 1.00000 180 -3.2818 1.00000 181 -3.2732 1.00000 182 -3.2238 1.00000 183 -3.2158 1.00000 184 -3.2032 1.00000 185 -3.1754 1.00000 186 -3.1662 1.00000 187 -3.1573 1.00000 188 -3.1495 1.00000 189 -3.1318 1.00000 190 -3.1281 1.00000 191 -3.1215 1.00000 192 -3.1030 1.00000 193 -3.0987 1.00000 194 -3.0924 1.00000 195 -3.0892 1.00000 196 -3.0849 1.00000 197 -3.0629 1.00000 198 -3.0353 1.00000 199 -3.0148 1.00000 200 -2.9348 1.00000 201 -2.9190 1.00000 202 -2.9108 1.00000 203 -2.8515 1.00000 204 -2.8386 1.00000 205 -2.8249 1.00000 206 -2.8165 1.00000 207 -2.8054 1.00000 208 -2.7867 1.00000 209 -2.7162 1.00000 210 -2.7053 1.00000 211 -2.7021 1.00000 212 -2.6947 1.00000 213 -2.6879 1.00000 214 -2.6348 1.00000 215 -2.5690 1.00000 216 -2.5415 1.00000 217 -2.5362 1.00000 218 -2.5292 1.00000 219 -2.4975 1.00000 220 -2.4884 1.00000 221 -2.4600 1.00000 222 -2.3740 1.00000 223 -2.3672 1.00000 224 -2.3614 1.00000 225 -2.3577 1.00000 226 -2.3538 1.00000 227 -2.3485 1.00000 228 -2.3414 1.00000 229 -2.3354 1.00000 230 -2.3294 1.00000 231 -2.3200 1.00000 232 -2.3114 1.00000 233 -2.2841 1.00000 234 -2.2490 1.00000 235 -2.2467 1.00000 236 -2.2357 1.00000 237 -2.2230 1.00000 238 -2.1632 1.00000 239 -2.1548 1.00000 240 -2.1491 1.00000 241 -2.1393 1.00000 242 -2.1054 1.00000 243 -2.0837 1.00000 244 -2.0617 1.00000 245 -2.0109 1.00000 246 -1.9800 1.00000 247 -1.9466 1.00000 248 -1.9451 1.00000 249 -1.9019 1.00000 250 -1.8956 1.00000 251 -1.8909 1.00000 252 -1.8723 1.00000 253 -1.7973 1.00000 254 -1.7928 1.00000 255 -1.7672 1.00000 256 -1.7579 1.00000 257 -1.6950 1.00000 258 -1.6891 1.00000 259 -1.6056 1.00000 260 -1.5990 1.00000 261 -1.5937 1.00000 262 -1.5706 1.00000 263 -1.5665 1.00000 264 -1.5483 1.00000 265 -1.5452 1.00000 266 -1.4973 1.00000 267 -1.4890 1.00000 268 -1.4115 1.00000 269 -1.4042 1.00000 270 -1.3916 1.00000 271 -1.3817 1.00000 272 -1.3778 1.00000 273 -1.3661 1.00000 274 -1.3284 1.00000 275 -1.3238 1.00000 276 -1.3076 1.00000 277 -1.2983 1.00000 278 -1.2950 1.00000 279 -1.2853 1.00000 280 -1.2806 1.00000 281 -1.2644 1.00000 282 -1.2448 1.00000 283 -1.2357 1.00000 284 -1.2139 1.00000 285 -1.1899 1.00000 286 -1.1814 1.00000 287 -1.1677 1.00000 288 -1.1444 1.00000 289 -1.1162 1.00000 290 -1.0883 1.00000 291 -1.0849 1.00000 292 -1.0462 1.00000 293 -1.0323 1.00000 294 -1.0244 1.00000 295 -1.0200 1.00000 296 -1.0105 1.00000 297 -0.9794 1.00000 298 -0.8692 1.00000 299 -0.8562 1.00000 300 -0.8298 1.00000 301 -0.8220 1.00000 302 -0.8105 1.00000 303 -0.8054 1.00000 304 -0.7810 1.00000 305 -0.7592 1.00000 306 -0.7366 1.00000 307 -0.7010 1.00000 308 -0.6880 1.00000 309 -0.6693 1.00000 310 -0.6449 1.00000 311 -0.6212 1.00000 312 -0.6204 1.00000 313 -0.6000 1.00000 314 -0.5700 1.00000 315 -0.5573 1.00000 316 -0.5509 1.00000 317 -0.5134 1.00000 318 -0.5059 1.00000 319 -0.4988 1.00000 320 -0.4855 1.00000 321 -0.4417 1.00000 322 -0.4357 1.00000 323 -0.4037 1.00000 324 -0.4008 1.00000 325 -0.3842 1.00000 326 -0.3787 1.00000 327 -0.3722 1.00000 328 -0.3559 1.00001 329 -0.3516 1.00002 330 -0.3262 1.00034 331 -0.3220 1.00051 332 -0.3095 1.00162 333 -0.3075 1.00190 334 -0.2936 1.00556 335 -0.2910 1.00669 336 -0.2364 1.02085 337 -0.1973 0.65011 338 -0.1799 0.36033 339 -0.1691 0.20102 340 -0.1558 0.05941 341 -0.1224 -0.03430 342 -0.1148 -0.02901 343 -0.1075 -0.02240 344 -0.1063 -0.02129 345 -0.1016 -0.01710 346 -0.0931 -0.01081 347 -0.0753 -0.00318 348 -0.0736 -0.00278 349 0.0518 -0.00000 350 0.0776 -0.00000 351 0.0806 -0.00000 352 0.1065 -0.00000 353 0.1229 -0.00000 354 0.1375 -0.00000 355 0.1545 -0.00000 356 0.1584 -0.00000 357 0.3702 -0.00000 358 0.4689 -0.00000 359 0.4842 -0.00000 360 0.4868 -0.00000 361 0.5656 -0.00000 362 0.6287 -0.00000 363 0.6618 -0.00000 364 0.6722 -0.00000 365 0.7708 -0.00000 366 1.2974 0.00000 367 1.4221 0.00000 368 1.4314 0.00000 369 1.5073 0.00000 370 1.5765 0.00000 371 1.6816 0.00000 372 1.7460 0.00000 373 1.7926 0.00000 374 1.7969 0.00000 375 1.8858 0.00000 376 2.0044 0.00000 377 2.1133 0.00000 378 2.1231 0.00000 379 2.2932 0.00000 380 2.3068 0.00000 381 2.7261 0.00000 382 2.7775 0.00000 383 2.7994 0.00000 384 2.8390 0.00000 385 2.9888 0.00000 386 3.0773 0.00000 387 3.3391 0.00000 388 3.3416 0.00000 389 3.3578 0.00000 390 3.3865 0.00000 391 3.6508 0.00000 392 3.8296 0.00000 393 3.9311 0.00000 394 3.9715 0.00000 395 4.0015 0.00000 396 4.0939 0.00000 397 4.1222 0.00000 398 4.1463 0.00000 399 4.2673 0.00000 400 4.2975 0.00000 401 4.7319 0.00000 402 4.8748 0.00000 403 5.0688 0.00000 404 5.0752 0.00000 405 5.2399 0.00000 406 5.2696 0.00000 407 5.3362 0.00000 408 5.4033 0.00000 409 5.4242 0.00000 410 5.4657 0.00000 411 5.5108 0.00000 412 5.5913 0.00000 413 5.6625 0.00000 414 5.7493 0.00000 415 5.7877 0.00000 416 5.8429 0.00000 417 5.8887 0.00000 418 5.9262 0.00000 419 5.9587 0.00000 420 5.9893 0.00000 421 6.0027 0.00000 422 6.0089 0.00000 423 6.0235 0.00000 424 6.0348 0.00000 425 6.0845 0.00000 426 6.1328 0.00000 427 6.1573 0.00000 428 6.2914 0.00000 429 6.4087 0.00000 430 6.4430 0.00000 431 6.4662 0.00000 432 6.5858 0.00000 433 6.6213 0.00000 434 6.7159 0.00000 435 6.7377 0.00000 436 6.7872 0.00000 437 6.7942 0.00000 438 6.8256 0.00000 439 6.8869 0.00000 440 6.9239 0.00000 441 6.9450 0.00000 442 6.9917 0.00000 443 7.0404 0.00000 444 7.0633 0.00000 445 7.1131 0.00000 446 7.1735 0.00000 447 7.2565 0.00000 448 7.5790 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.6276 1.00000 2 -21.6509 1.00000 3 -21.1514 1.00000 4 -20.6330 1.00000 5 -12.6487 1.00000 6 -9.7883 1.00000 7 -9.5090 1.00000 8 -9.0896 1.00000 9 -9.0790 1.00000 10 -9.0734 1.00000 11 -7.8618 1.00000 12 -7.7516 1.00000 13 -7.7376 1.00000 14 -7.6377 1.00000 15 -7.3949 1.00000 16 -7.3792 1.00000 17 -7.3757 1.00000 18 -7.1760 1.00000 19 -6.9490 1.00000 20 -6.9107 1.00000 21 -6.9074 1.00000 22 -6.9058 1.00000 23 -6.9017 1.00000 24 -6.8971 1.00000 25 -6.8004 1.00000 26 -6.6399 1.00000 27 -6.6300 1.00000 28 -6.6130 1.00000 29 -6.6049 1.00000 30 -6.5979 1.00000 31 -6.5812 1.00000 32 -6.5486 1.00000 33 -6.5464 1.00000 34 -6.5417 1.00000 35 -6.5390 1.00000 36 -6.5326 1.00000 37 -6.5192 1.00000 38 -6.4033 1.00000 39 -6.3978 1.00000 40 -6.3962 1.00000 41 -6.3907 1.00000 42 -6.3870 1.00000 43 -6.3574 1.00000 44 -6.3426 1.00000 45 -6.3387 1.00000 46 -6.3080 1.00000 47 -6.1068 1.00000 48 -6.0989 1.00000 49 -6.0956 1.00000 50 -6.0906 1.00000 51 -6.0880 1.00000 52 -6.0859 1.00000 53 -5.9760 1.00000 54 -5.9728 1.00000 55 -5.9641 1.00000 56 -5.9130 1.00000 57 -5.9099 1.00000 58 -5.9028 1.00000 59 -5.9017 1.00000 60 -5.8989 1.00000 61 -5.8790 1.00000 62 -5.6326 1.00000 63 -5.6197 1.00000 64 -5.6131 1.00000 65 -5.6043 1.00000 66 -5.6022 1.00000 67 -5.6004 1.00000 68 -5.5982 1.00000 69 -5.5934 1.00000 70 -5.5845 1.00000 71 -5.5730 1.00000 72 -5.5553 1.00000 73 -5.5517 1.00000 74 -5.5071 1.00000 75 -5.4664 1.00000 76 -5.4610 1.00000 77 -5.4528 1.00000 78 -5.4493 1.00000 79 -5.4477 1.00000 80 -5.4448 1.00000 81 -5.3415 1.00000 82 -5.3338 1.00000 83 -5.3252 1.00000 84 -5.2052 1.00000 85 -5.1197 1.00000 86 -5.1073 1.00000 87 -5.0928 1.00000 88 -5.0310 1.00000 89 -4.9866 1.00000 90 -4.9810 1.00000 91 -4.9775 1.00000 92 -4.9749 1.00000 93 -4.9721 1.00000 94 -4.9632 1.00000 95 -4.9553 1.00000 96 -4.9541 1.00000 97 -4.9368 1.00000 98 -4.9318 1.00000 99 -4.8473 1.00000 100 -4.8333 1.00000 101 -4.8306 1.00000 102 -4.7552 1.00000 103 -4.6878 1.00000 104 -4.6503 1.00000 105 -4.6433 1.00000 106 -4.6359 1.00000 107 -4.6279 1.00000 108 -4.6180 1.00000 109 -4.6090 1.00000 110 -4.5575 1.00000 111 -4.4836 1.00000 112 -4.4800 1.00000 113 -4.4453 1.00000 114 -4.3606 1.00000 115 -4.3578 1.00000 116 -4.3483 1.00000 117 -4.2645 1.00000 118 -4.2619 1.00000 119 -4.2580 1.00000 120 -4.2542 1.00000 121 -4.2525 1.00000 122 -4.2495 1.00000 123 -4.2457 1.00000 124 -4.2435 1.00000 125 -4.2397 1.00000 126 -4.2351 1.00000 127 -4.2319 1.00000 128 -4.2084 1.00000 129 -3.9923 1.00000 130 -3.9735 1.00000 131 -3.9650 1.00000 132 -3.9445 1.00000 133 -3.9317 1.00000 134 -3.9276 1.00000 135 -3.9235 1.00000 136 -3.9168 1.00000 137 -3.9131 1.00000 138 -3.8824 1.00000 139 -3.8613 1.00000 140 -3.8542 1.00000 141 -3.8040 1.00000 142 -3.7978 1.00000 143 -3.7851 1.00000 144 -3.7778 1.00000 145 -3.7765 1.00000 146 -3.7696 1.00000 147 -3.7587 1.00000 148 -3.6885 1.00000 149 -3.6862 1.00000 150 -3.6831 1.00000 151 -3.6804 1.00000 152 -3.6765 1.00000 153 -3.6710 1.00000 154 -3.6635 1.00000 155 -3.6563 1.00000 156 -3.6449 1.00000 157 -3.6148 1.00000 158 -3.6082 1.00000 159 -3.6023 1.00000 160 -3.5956 1.00000 161 -3.5903 1.00000 162 -3.5788 1.00000 163 -3.5420 1.00000 164 -3.5327 1.00000 165 -3.5162 1.00000 166 -3.4764 1.00000 167 -3.4713 1.00000 168 -3.4342 1.00000 169 -3.3963 1.00000 170 -3.3936 1.00000 171 -3.3895 1.00000 172 -3.3851 1.00000 173 -3.3794 1.00000 174 -3.3769 1.00000 175 -3.3751 1.00000 176 -3.3724 1.00000 177 -3.3602 1.00000 178 -3.3453 1.00000 179 -3.3402 1.00000 180 -3.3315 1.00000 181 -3.3011 1.00000 182 -3.2988 1.00000 183 -3.2896 1.00000 184 -3.2534 1.00000 185 -3.2456 1.00000 186 -3.2349 1.00000 187 -3.2178 1.00000 188 -3.2132 1.00000 189 -3.2027 1.00000 190 -3.1776 1.00000 191 -3.1404 1.00000 192 -3.1045 1.00000 193 -3.0705 1.00000 194 -3.0677 1.00000 195 -3.0627 1.00000 196 -3.0492 1.00000 197 -2.9680 1.00000 198 -2.9638 1.00000 199 -2.9496 1.00000 200 -2.9454 1.00000 201 -2.9377 1.00000 202 -2.9224 1.00000 203 -2.8863 1.00000 204 -2.8779 1.00000 205 -2.8533 1.00000 206 -2.8042 1.00000 207 -2.7725 1.00000 208 -2.7671 1.00000 209 -2.6740 1.00000 210 -2.6569 1.00000 211 -2.6523 1.00000 212 -2.6291 1.00000 213 -2.5158 1.00000 214 -2.4077 1.00000 215 -2.3958 1.00000 216 -2.3663 1.00000 217 -2.3232 1.00000 218 -2.3179 1.00000 219 -2.3125 1.00000 220 -2.3100 1.00000 221 -2.3049 1.00000 222 -2.2982 1.00000 223 -2.2798 1.00000 224 -2.2714 1.00000 225 -2.2655 1.00000 226 -2.2235 1.00000 227 -2.2145 1.00000 228 -2.2079 1.00000 229 -2.1968 1.00000 230 -2.1761 1.00000 231 -2.1719 1.00000 232 -2.1620 1.00000 233 -2.1584 1.00000 234 -2.1523 1.00000 235 -2.1450 1.00000 236 -2.1342 1.00000 237 -2.1236 1.00000 238 -2.1180 1.00000 239 -2.0560 1.00000 240 -2.0461 1.00000 241 -2.0369 1.00000 242 -2.0257 1.00000 243 -2.0196 1.00000 244 -2.0132 1.00000 245 -1.9959 1.00000 246 -1.9734 1.00000 247 -1.9126 1.00000 248 -1.9028 1.00000 249 -1.8975 1.00000 250 -1.8888 1.00000 251 -1.8827 1.00000 252 -1.8777 1.00000 253 -1.8678 1.00000 254 -1.8621 1.00000 255 -1.8544 1.00000 256 -1.8385 1.00000 257 -1.8274 1.00000 258 -1.8088 1.00000 259 -1.7916 1.00000 260 -1.7872 1.00000 261 -1.7789 1.00000 262 -1.5695 1.00000 263 -1.5498 1.00000 264 -1.5077 1.00000 265 -1.4521 1.00000 266 -1.4483 1.00000 267 -1.4427 1.00000 268 -1.3992 1.00000 269 -1.3933 1.00000 270 -1.3850 1.00000 271 -1.3823 1.00000 272 -1.3788 1.00000 273 -1.3556 1.00000 274 -1.2908 1.00000 275 -1.2858 1.00000 276 -1.2639 1.00000 277 -1.1864 1.00000 278 -1.1793 1.00000 279 -1.1735 1.00000 280 -1.1690 1.00000 281 -1.1643 1.00000 282 -1.1630 1.00000 283 -1.1484 1.00000 284 -1.1417 1.00000 285 -1.1172 1.00000 286 -1.0555 1.00000 287 -1.0357 1.00000 288 -1.0244 1.00000 289 -1.0208 1.00000 290 -1.0163 1.00000 291 -1.0130 1.00000 292 -1.0067 1.00000 293 -1.0019 1.00000 294 -1.0004 1.00000 295 -0.9967 1.00000 296 -0.9913 1.00000 297 -0.9726 1.00000 298 -0.9634 1.00000 299 -0.9609 1.00000 300 -0.9520 1.00000 301 -0.9085 1.00000 302 -0.8996 1.00000 303 -0.8730 1.00000 304 -0.7970 1.00000 305 -0.7282 1.00000 306 -0.7231 1.00000 307 -0.7104 1.00000 308 -0.7021 1.00000 309 -0.6986 1.00000 310 -0.6582 1.00000 311 -0.6031 1.00000 312 -0.6003 1.00000 313 -0.5916 1.00000 314 -0.5370 1.00000 315 -0.5297 1.00000 316 -0.5206 1.00000 317 -0.5192 1.00000 318 -0.5138 1.00000 319 -0.4992 1.00000 320 -0.4897 1.00000 321 -0.4827 1.00000 322 -0.4739 1.00000 323 -0.4343 1.00000 324 -0.4281 1.00000 325 -0.4211 1.00000 326 -0.4182 1.00000 327 -0.4092 1.00000 328 -0.4002 1.00000 329 -0.3852 1.00000 330 -0.3753 1.00000 331 -0.3675 1.00000 332 -0.3627 1.00000 333 -0.3598 1.00001 334 -0.3542 1.00001 335 -0.3518 1.00002 336 -0.3501 1.00002 337 -0.3453 1.00004 338 -0.3441 1.00005 339 -0.3392 1.00008 340 -0.3251 1.00038 341 -0.3113 1.00137 342 -0.3072 1.00196 343 -0.1863 0.46691 344 -0.0875 -0.00763 345 -0.0781 -0.00392 346 -0.0738 -0.00281 347 -0.0690 -0.00191 348 -0.0603 -0.00089 349 -0.0432 -0.00016 350 -0.0251 -0.00002 351 -0.0200 -0.00001 352 0.0132 -0.00000 353 0.2522 -0.00000 354 0.2571 -0.00000 355 0.2722 -0.00000 356 0.2759 -0.00000 357 0.2777 -0.00000 358 0.2834 -0.00000 359 0.4829 -0.00000 360 0.4896 -0.00000 361 0.4989 -0.00000 362 0.5026 -0.00000 363 0.5062 -0.00000 364 0.5082 -0.00000 365 0.5998 -0.00000 366 0.6171 -0.00000 367 0.6852 -0.00000 368 1.0240 -0.00000 369 1.0376 -0.00000 370 1.1564 0.00000 371 1.4889 0.00000 372 1.5198 0.00000 373 1.5413 0.00000 374 1.5455 0.00000 375 1.5559 0.00000 376 1.7118 0.00000 377 2.5542 0.00000 378 2.5805 0.00000 379 2.6399 0.00000 380 2.6876 0.00000 381 2.7070 0.00000 382 2.8468 0.00000 383 3.1056 0.00000 384 3.1126 0.00000 385 3.1193 0.00000 386 3.5395 0.00000 387 3.5823 0.00000 388 3.5916 0.00000 389 3.6277 0.00000 390 3.7811 0.00000 391 3.8097 0.00000 392 3.8213 0.00000 393 3.8438 0.00000 394 3.9359 0.00000 395 4.0124 0.00000 396 4.0520 0.00000 397 4.0747 0.00000 398 4.1221 0.00000 399 4.4507 0.00000 400 4.4596 0.00000 401 4.4791 0.00000 402 4.6493 0.00000 403 4.7350 0.00000 404 4.7565 0.00000 405 4.7673 0.00000 406 4.9464 0.00000 407 5.2961 0.00000 408 5.3664 0.00000 409 5.3966 0.00000 410 5.4479 0.00000 411 5.5135 0.00000 412 5.5561 0.00000 413 5.6999 0.00000 414 5.7398 0.00000 415 5.7508 0.00000 416 5.8177 0.00000 417 5.8650 0.00000 418 5.8986 0.00000 419 5.9413 0.00000 420 6.0033 0.00000 421 6.0354 0.00000 422 6.0741 0.00000 423 6.1025 0.00000 424 6.2426 0.00000 425 6.2883 0.00000 426 6.3438 0.00000 427 6.3956 0.00000 428 6.4382 0.00000 429 6.4697 0.00000 430 6.4957 0.00000 431 6.5049 0.00000 432 6.5488 0.00000 433 6.5744 0.00000 434 6.6138 0.00000 435 6.6485 0.00000 436 6.6616 0.00000 437 6.7822 0.00000 438 6.8873 0.00000 439 6.9541 0.00000 440 6.9867 0.00000 441 7.0441 0.00000 442 7.1459 0.00000 443 7.3181 0.00000 444 7.3355 0.00000 445 7.4783 0.00000 446 7.5423 0.00000 447 7.6070 0.00000 448 8.1140 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 -6.679 -0.000 0.001 -0.012 0.000 -6.777 -0.000 0.001 -0.000 -6.561 -0.001 -0.001 -0.011 -0.000 -6.661 -0.001 0.001 -0.001 -6.554 0.000 0.001 0.001 -0.001 -6.655 -0.012 -0.001 0.000 -6.563 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.679 0.000 -0.011 0.001 -6.777 -0.000 0.001 -0.011 0.000 -6.858 -0.000 0.000 -0.000 -6.661 -0.001 -0.001 -0.011 -0.000 -6.745 -0.001 0.001 -0.001 -6.655 0.000 0.001 0.000 -0.001 -6.740 -0.011 -0.001 0.000 -6.664 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.776 0.000 -0.011 0.001 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 -0.000 0.001 0.000 0.000 -0.052 0.000 -0.002 -0.000 0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006 0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000 pseudopotential strength for first ion, spin component: 2 -6.679 -0.000 0.001 -0.012 0.000 -6.777 -0.000 0.001 -0.000 -6.561 -0.001 -0.001 -0.011 -0.000 -6.661 -0.001 0.001 -0.001 -6.554 0.000 0.001 0.001 -0.001 -6.655 -0.012 -0.001 0.000 -6.563 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.679 0.000 -0.011 0.001 -6.777 -0.000 0.001 -0.011 0.000 -6.858 -0.000 0.000 -0.000 -6.661 -0.001 -0.001 -0.011 -0.000 -6.745 -0.001 0.001 -0.001 -6.655 0.000 0.001 0.000 -0.001 -6.740 -0.011 -0.001 0.000 -6.664 0.000 -0.011 -0.001 0.000 0.000 -0.011 0.001 0.000 -6.776 0.000 -0.011 0.001 0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035 0.000 0.000 -0.053 -0.000 0.001 0.000 0.000 -0.052 0.000 -0.002 -0.000 0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006 0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000 total augmentation occupancy for first ion, spin component: 1 3.140 -0.002 0.004 -0.222 0.004 -2.107 0.001 -0.002 0.046 -0.002 -0.002 0.001 -0.001 -0.001 -0.050 0.000 -0.002 4.042 -0.022 -0.006 -0.225 0.001 -2.223 0.013 0.003 0.056 -0.005 0.002 -0.261 -0.000 -0.001 0.015 0.004 -0.022 4.301 0.006 -0.001 -0.002 0.014 -2.727 -0.005 0.001 0.861 -0.142 -0.002 -0.319 -0.001 -0.000 -0.222 -0.006 0.006 4.000 0.000 0.054 0.003 -0.005 -2.198 0.000 0.000 0.000 -0.001 -0.001 -0.263 0.000 0.004 -0.225 -0.001 0.000 3.144 -0.002 0.048 0.000 0.000 -2.112 -0.003 0.001 -0.050 -0.001 -0.000 0.003 -2.107 0.001 -0.002 0.054 -0.002 2.706 -0.000 0.001 0.073 0.001 0.001 -0.000 0.000 0.000 0.049 0.000 0.001 -2.223 0.014 0.003 0.048 -0.000 2.239 -0.008 -0.002 0.071 0.003 -0.001 0.248 0.000 0.001 -0.017 -0.002 0.013 -2.727 -0.005 0.000 0.001 -0.008 2.926 0.004 -0.000 -0.750 0.100 0.002 0.374 0.001 -0.000 0.046 0.003 -0.005 -2.198 0.000 0.073 -0.002 0.004 2.223 -0.000 0.000 -0.000 0.001 0.001 0.250 -0.000 -0.002 0.056 0.001 0.000 -2.112 0.001 0.071 -0.000 -0.000 2.711 0.001 0.000 0.049 0.001 -0.000 -0.003 -0.002 -0.005 0.861 0.000 -0.003 0.001 0.003 -0.750 0.000 0.001 2.314 -0.468 -0.000 0.188 -0.000 0.000 0.001 0.002 -0.142 0.000 0.001 -0.000 -0.001 0.100 -0.000 0.000 -0.468 0.118 -0.000 -0.068 -0.000 -0.000 -0.001 -0.261 -0.002 -0.001 -0.050 0.000 0.248 0.002 0.001 0.049 -0.000 -0.000 0.279 0.000 0.000 -0.014 -0.001 -0.000 -0.319 -0.001 -0.001 0.000 0.000 0.374 0.001 0.001 0.188 -0.068 0.000 0.152 0.000 -0.000 -0.050 -0.001 -0.001 -0.263 -0.000 0.049 0.001 0.001 0.250 -0.000 -0.000 -0.000 0.000 0.000 0.279 -0.000 0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 -0.000 -0.000 -0.003 0.000 -0.000 -0.014 -0.000 -0.000 0.001 0.000 0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000 0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 0.000 -0.000 -0.000 -0.014 0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 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) -37.83880 E6 (eV) : -20.0174 E8 (eV) : -17.8214 % 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 392453.59948392274.66330************ -228.74929 -158.02769 131.58765 Hartree402766.80223402585.27637************ -193.92407 -135.77592 97.99563 E(xc) -2991.71184 -2991.52917 -3009.91748 -0.11973 -0.16966 0.09161 Local ************************813990.91329 421.45225 297.21850 -224.64165 n-local 305.23056 301.94998 245.14495 0.58660 1.96407 2.08258 augment 3338.10080 3338.59106 3448.30103 -0.28835 -0.99012 -0.67902 Kinetic 9879.89622 9862.43924 10144.30750 0.39507 -3.20002 -5.54429 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.81097 -39.75724 -26.92090 0.02710 0.01910 -0.01287 ------------------------------------------------------------------------------------- Total -66.49293 -67.04477 -1.64673 -0.62043 1.03825 0.87964 in kB -34.44713 -34.73301 -0.85310 -0.32142 0.53787 0.45570 external pressure = -23.34 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 ----------------------------------------------------------------------------------------------- -.829E-01 -.572E+00 0.288E+04 0.698E-01 0.560E+00 -.288E+04 0.125E-01 0.138E-01 -.106E+01 -.922E-03 0.176E-03 -.359E-02 0.339E+00 0.595E+00 0.288E+04 -.348E+00 -.575E+00 -.288E+04 0.969E-02 -.148E-01 -.991E+00 -.592E-04 -.744E-03 -.367E-02 0.146E+01 -.569E+00 0.288E+04 -.142E+01 0.552E+00 -.288E+04 -.376E-01 0.216E-01 -.103E+01 -.469E-03 -.628E-03 -.354E-02 0.140E+01 0.117E+01 0.288E+04 -.140E+01 -.113E+01 -.287E+04 -.399E-03 -.396E-01 -.103E+01 0.370E-03 -.153E-02 -.356E-02 -.445E+00 -.645E+00 0.288E+04 0.414E+00 0.616E+00 -.288E+04 0.300E-01 0.301E-01 -.106E+01 0.179E-03 0.877E-03 -.356E-02 0.657E+00 0.286E+01 0.288E+04 -.646E+00 -.275E+01 -.288E+04 -.979E-02 -.103E+00 -.104E+01 -.440E-03 -.153E-03 -.362E-02 0.153E+01 -.368E+00 0.288E+04 -.145E+01 0.339E+00 -.288E+04 -.760E-01 0.326E-01 -.105E+01 -.146E-02 0.116E-02 -.350E-02 0.189E+00 0.806E+00 0.288E+04 -.215E+00 -.790E+00 -.288E+04 0.267E-01 -.125E-01 -.105E+01 0.104E-02 -.179E-03 -.365E-02 -.518E+00 0.542E+00 0.288E+04 0.547E+00 -.516E+00 -.287E+04 -.236E-01 -.249E-01 -.105E+01 0.176E-03 -.714E-03 -.369E-02 -.141E+01 -.140E+01 0.288E+04 0.138E+01 0.138E+01 -.288E+04 0.309E-01 0.315E-01 -.104E+01 0.423E-03 -.204E-03 -.359E-02 -.119E+01 -.300E-01 0.288E+04 0.118E+01 0.285E-01 -.288E+04 0.937E-02 0.604E-02 -.995E+00 -.482E-03 -.129E-04 -.374E-02 0.572E-01 -.104E+01 0.288E+04 -.467E-01 0.106E+01 -.288E+04 -.836E-02 -.130E-01 -.938E+00 0.968E-03 -.793E-03 -.374E-02 0.447E-01 0.999E+00 0.288E+04 -.770E-02 -.983E+00 -.288E+04 -.369E-01 -.132E-01 -.106E+01 -.903E-03 0.850E-03 -.366E-02 0.161E+00 -.587E+00 0.288E+04 -.134E+00 0.607E+00 -.288E+04 -.239E-01 -.143E-01 -.104E+01 0.406E-04 0.812E-03 -.358E-02 -.897E+00 0.193E+00 0.288E+04 0.879E+00 -.184E+00 -.288E+04 0.204E-01 -.740E-02 -.995E+00 0.307E-03 0.666E-03 -.361E-02 -.105E+01 -.124E+01 0.288E+04 0.101E+01 0.123E+01 -.288E+04 0.433E-01 0.108E-01 -.104E+01 0.124E-02 0.407E-03 -.354E-02 0.242E+00 -.124E+01 0.107E+04 -.232E+00 0.126E+01 -.107E+04 -.127E-01 -.197E-01 -.412E+00 -.149E-03 -.452E-03 -.140E-01 -.137E+01 -.521E-02 0.108E+04 0.138E+01 0.118E-01 -.108E+04 -.172E-01 -.112E-01 -.442E+00 -.471E-03 0.572E-03 -.138E-01 -.201E+01 -.158E+01 0.108E+04 0.198E+01 0.163E+01 -.108E+04 0.341E-01 -.537E-01 -.400E+00 -.577E-03 -.567E-03 -.147E-01 0.350E+01 0.327E+00 0.108E+04 -.346E+01 -.298E+00 -.108E+04 -.573E-01 -.329E-01 -.395E+00 0.377E-03 0.174E-03 -.136E-01 -.709E-01 0.148E+01 0.107E+04 0.581E-01 -.148E+01 -.107E+04 0.117E-01 -.118E-01 -.402E+00 -.149E-03 0.142E-03 -.145E-01 0.297E+01 0.347E+01 0.107E+04 -.295E+01 -.346E+01 -.107E+04 -.361E-01 -.209E-01 -.423E+00 0.590E-03 0.518E-03 -.140E-01 0.123E+01 -.739E+00 0.107E+04 -.123E+01 0.760E+00 -.107E+04 -.254E-02 -.295E-01 -.359E+00 0.170E-04 -.619E-03 -.139E-01 0.138E+01 0.231E+01 0.108E+04 -.134E+01 -.234E+01 -.107E+04 -.590E-01 0.110E-01 -.411E+00 0.268E-03 0.167E-03 -.131E-01 -.323E+01 -.303E-01 0.108E+04 0.318E+01 0.102E+00 -.108E+04 0.692E-01 -.712E-01 -.461E+00 -.424E-03 0.288E-03 -.149E-01 -.789E+00 -.613E+01 0.107E+04 0.782E+00 0.614E+01 -.107E+04 0.102E-01 0.673E-02 -.398E+00 0.258E-03 -.632E-03 -.145E-01 0.128E+01 0.651E+00 0.108E+04 -.128E+01 -.647E+00 -.108E+04 0.796E-02 -.596E-02 -.407E+00 0.528E-03 -.666E-04 -.146E-01 0.241E+01 -.535E+01 0.107E+04 -.238E+01 0.536E+01 -.107E+04 -.387E-01 0.193E-02 -.385E+00 0.471E-03 -.429E-03 -.139E-01 -.276E+01 0.348E+01 0.108E+04 0.276E+01 -.346E+01 -.108E+04 0.555E-02 -.268E-01 -.442E+00 -.709E-03 0.509E-03 -.135E-01 -.104E+01 0.856E+00 0.107E+04 0.104E+01 -.878E+00 -.107E+04 0.415E-02 0.219E-01 -.435E+00 0.303E-04 0.119E-03 -.137E-01 -.142E+01 0.456E+01 0.108E+04 0.137E+01 -.455E+01 -.108E+04 0.677E-01 -.270E-01 -.428E+00 -.144E-03 0.879E-03 -.145E-01 -.243E-01 -.114E+01 0.107E+04 0.478E-01 0.102E+01 -.107E+04 -.226E-01 0.111E+00 -.466E+00 0.105E-03 -.614E-03 -.132E-01 0.128E+02 0.184E+02 -.741E+03 -.127E+02 -.184E+02 0.741E+03 -.521E-01 -.627E-01 0.299E+00 -.312E-04 0.364E-03 -.151E-01 0.185E+02 -.291E+01 -.743E+03 -.184E+02 0.297E+01 0.743E+03 -.102E+00 -.667E-01 0.256E+00 -.212E-03 -.148E-04 -.148E-01 0.884E+01 0.100E+02 -.755E+03 -.891E+01 -.100E+02 0.754E+03 0.277E-01 -.461E-01 0.456E+00 -.617E-05 0.430E-03 -.147E-01 -.187E+00 -.317E+01 -.755E+03 0.162E+00 0.311E+01 0.755E+03 0.683E-02 0.556E-01 0.449E+00 0.337E-03 -.228E-03 -.147E-01 0.442E+01 0.154E+02 -.761E+03 -.438E+01 -.154E+02 0.760E+03 -.362E-01 -.230E-01 0.402E+00 0.480E-03 0.330E-03 -.146E-01 -.529E+01 -.768E+01 -.766E+03 0.526E+01 0.765E+01 0.766E+03 0.371E-01 0.273E-01 0.413E+00 0.153E-03 -.505E-03 -.148E-01 0.338E+01 0.479E+01 -.767E+03 -.340E+01 -.481E+01 0.767E+03 0.215E-01 0.160E-01 0.430E+00 -.351E-03 0.378E-03 -.149E-01 0.741E+01 -.551E+01 -.762E+03 -.738E+01 0.554E+01 0.762E+03 -.394E-01 -.284E-01 0.359E+00 0.511E-03 -.247E-03 -.143E-01 -.169E+02 -.900E+01 -.741E+03 0.169E+02 0.893E+01 0.740E+03 0.262E-01 0.807E-01 0.437E+00 -.124E-03 -.268E-03 -.150E-01 -.801E+01 0.162E+02 -.733E+03 0.808E+01 -.161E+02 0.732E+03 -.615E-01 -.832E-01 0.484E+00 0.559E-04 0.109E-03 -.149E-01 -.183E+01 -.744E+01 -.739E+03 0.167E+01 0.758E+01 0.739E+03 0.162E+00 -.174E+00 0.660E-01 -.196E-05 0.424E-04 -.152E-01 -.133E+02 0.736E+01 -.760E+03 0.132E+02 -.735E+01 0.760E+03 0.429E-01 -.209E-01 0.354E+00 -.149E-04 -.450E-04 -.143E-01 -.685E+01 -.192E+02 -.753E+03 0.684E+01 0.192E+02 0.753E+03 0.112E-01 0.277E-01 0.390E+00 -.650E-03 -.188E-03 -.150E-01 -.332E+01 -.182E+01 -.765E+03 0.325E+01 0.183E+01 0.764E+03 0.526E-01 -.306E-01 0.477E+00 -.504E-03 -.254E-03 -.144E-01 0.512E+01 -.234E+02 -.776E+03 -.509E+01 0.230E+02 0.776E+03 -.439E-01 0.399E+00 -.109E+00 -.246E-04 0.269E-03 -.146E-01 -.446E+01 0.807E+01 -.756E+03 0.451E+01 -.804E+01 0.756E+03 -.475E-01 -.472E-01 0.504E+00 0.374E-03 -.175E-03 -.142E-01 0.269E+02 0.626E+02 -.243E+04 -.266E+02 -.630E+02 0.243E+04 -.337E+00 0.350E+00 0.117E+01 0.344E-03 -.764E-04 -.510E-02 0.365E+02 0.628E+02 -.260E+04 -.365E+02 -.629E+02 0.260E+04 -.419E-01 0.374E-01 0.106E+01 0.320E-03 0.210E-03 -.507E-02 0.781E+02 0.512E+02 -.253E+04 -.785E+02 -.519E+02 0.253E+04 0.288E+00 0.645E+00 0.135E+01 -.160E-03 0.174E-03 -.565E-02 -.548E+01 0.836E+02 -.256E+04 0.548E+01 -.835E+02 0.256E+04 0.161E-01 -.528E-01 0.760E+00 0.471E-03 0.404E-05 -.507E-02 0.367E+02 -.800E+02 -.242E+04 -.364E+02 0.803E+02 0.241E+04 -.319E+00 -.339E+00 0.195E+01 -.850E-04 0.320E-03 -.520E-02 0.193E+02 -.251E+02 -.260E+04 -.194E+02 0.254E+02 0.260E+04 0.104E+00 -.332E+00 0.101E+01 0.938E-04 0.208E-03 -.569E-02 0.529E+02 -.178E+02 -.258E+04 -.536E+02 0.179E+02 0.258E+04 0.589E+00 -.849E-01 0.136E+01 0.132E-04 0.471E-04 -.573E-02 0.846E+01 0.821E+01 -.263E+04 -.850E+01 -.815E+01 0.263E+04 0.323E-01 -.593E-01 0.101E+01 0.559E-03 -.185E-04 -.517E-02 0.865E+01 0.115E+02 -.263E+04 -.863E+01 -.116E+02 0.263E+04 -.419E-01 -.845E-02 0.995E+00 -.382E-03 0.194E-03 -.556E-02 -.211E+02 0.127E+02 -.261E+04 0.210E+02 -.127E+02 0.261E+04 0.718E-01 0.227E-01 0.992E+00 -.155E-03 0.895E-04 -.555E-02 -.391E+02 0.243E+02 -.261E+04 0.391E+02 -.243E+02 0.261E+04 0.268E-02 -.222E-01 0.956E+00 -.407E-03 -.942E-04 -.554E-02 -.904E+02 0.245E+02 -.250E+04 0.903E+02 -.247E+02 0.250E+04 0.119E+00 0.138E+00 0.139E+00 -.326E-04 -.274E-03 -.484E-02 -.201E+02 -.394E+02 -.262E+04 0.201E+02 0.393E+02 0.261E+04 0.397E-01 0.449E-01 0.103E+01 -.853E-04 -.151E-03 -.518E-02 -.437E+02 -.882E+02 -.247E+04 0.441E+02 0.880E+02 0.247E+04 -.411E+00 0.276E+00 -.472E-02 -.953E-04 -.266E-03 -.498E-02 -.770E+01 -.681E+02 -.259E+04 0.789E+01 0.683E+02 0.259E+04 -.191E+00 -.248E+00 0.973E+00 -.566E-03 0.213E-05 -.564E-02 -.554E+02 -.355E+02 -.259E+04 0.554E+02 0.355E+02 0.259E+04 0.709E-02 0.242E-01 0.101E+01 0.185E-03 -.389E-03 -.519E-02 -.204E+02 0.307E+02 -.229E+03 0.204E+02 -.313E+02 0.222E+03 -.116E+00 0.534E+00 0.692E+01 -.214E-04 0.103E-04 0.271E-03 -.153E+02 -.149E+02 -.231E+03 0.152E+02 0.144E+02 0.224E+03 0.139E+00 0.737E+00 0.685E+01 -.294E-05 -.488E-04 0.279E-03 -.219E+01 0.400E+02 -.319E+03 0.595E+01 -.455E+02 0.321E+03 -.370E+01 0.548E+01 -.233E+01 0.595E-04 -.486E-04 0.327E-03 -.130E+02 -.895E+02 -.346E+03 0.160E+02 0.968E+02 0.350E+03 -.293E+01 -.709E+01 -.348E+01 0.386E-04 0.204E-04 0.337E-03 -.144E+03 -.268E+03 -.177E+04 0.158E+03 0.303E+03 0.179E+04 -.143E+02 -.346E+02 -.180E+02 -.447E-04 -.284E-03 0.222E-02 0.170E+03 -.618E+02 -.188E+04 -.207E+03 0.527E+02 0.186E+04 0.363E+02 0.939E+01 0.150E+02 0.891E-04 -.210E-03 0.180E-02 -.203E+03 0.234E+03 -.176E+04 0.226E+03 -.261E+03 0.178E+04 -.232E+02 0.263E+02 -.226E+02 -.155E-03 0.166E-03 0.228E-02 0.263E+03 0.139E+03 -.174E+04 -.304E+03 -.154E+03 0.173E+04 0.409E+02 0.157E+02 0.112E+02 0.265E-03 -.177E-04 0.230E-02 -.578E+02 -.145E+02 -.191E+04 0.544E+02 0.151E+02 0.193E+04 0.345E+01 -.755E+00 -.179E+02 0.501E-04 -.545E-04 0.238E-02 ----------------------------------------------------------------------------------------------- -.364E+02 -.158E+02 0.267E+02 0.171E-12 -.171E-12 -.728E-11 0.364E+02 0.158E+02 -.261E+02 0.314E-03 -.515E-03 -.591E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96002 6.34591 0.05090 -0.001538 0.001225 0.002110 9.57534 8.74808 0.05039 0.000284 0.004162 -0.003404 8.19010 6.34665 0.05800 -0.001639 0.004437 0.025158 6.80350 8.74759 0.05817 -0.002656 -0.001819 0.028812 12.34499 3.94528 0.05072 -0.001308 0.002356 -0.007679 10.96079 1.54733 0.05017 0.000947 0.000187 0.008027 9.57645 3.94579 0.05239 -0.002424 0.005012 0.011776 2.64460 1.54655 0.04697 0.002290 0.003477 -0.013713 15.11865 8.74777 0.05863 0.006299 0.000190 0.031094 13.73098 6.34691 0.05507 0.002834 0.007455 0.005076 12.34526 8.74715 0.05489 0.000584 0.004506 0.007828 5.41789 6.34657 0.05531 0.003020 0.003457 0.033300 8.19002 1.54626 0.05196 -0.000833 0.003517 0.009154 6.80434 3.94597 0.05894 0.003142 0.006391 0.023134 5.41676 1.54531 0.05542 0.003015 0.001818 0.004742 4.03087 3.94466 0.05540 0.005837 0.004501 0.001029 12.34603 7.14482 2.34999 -0.002690 -0.003343 -0.041808 10.95944 4.74313 2.35071 -0.012049 -0.004003 -0.030663 9.57260 7.14818 2.34965 -0.001376 -0.002568 -0.031058 13.73487 4.74508 2.34676 -0.018066 -0.004212 -0.061483 10.95956 9.54476 2.35266 -0.001335 -0.006905 -0.034046 4.03330 2.34439 2.35029 -0.012422 -0.011171 -0.056687 8.18972 9.54568 2.34561 -0.000310 -0.008978 -0.029217 12.34674 2.34186 2.34699 -0.020471 -0.016907 -0.049519 8.18276 4.74802 2.35921 0.013290 0.000630 -0.023813 6.79748 7.14058 2.36512 0.003628 0.009371 0.005469 5.41652 4.74608 2.36049 0.004746 -0.002285 -0.046588 15.12199 7.14135 2.36007 -0.001614 0.009160 -0.015564 9.57395 2.34381 2.35076 0.008251 -0.014334 -0.035579 13.73055 9.54297 2.35112 0.000481 0.000546 -0.026242 6.79986 2.34467 2.35327 0.016062 -0.011849 -0.040558 16.50424 9.53516 2.35949 0.001142 -0.008710 -0.010869 5.42056 3.13750 4.61076 0.003820 -0.023683 -0.046121 4.02709 5.53637 4.60882 -0.006806 -0.015601 -0.008092 2.63740 3.13652 4.59543 -0.041475 -0.020903 -0.059352 12.34034 5.53298 4.59828 -0.018385 -0.008481 -0.034435 6.80568 0.74064 4.60593 0.005577 -0.002180 -0.009279 10.95730 7.93509 4.60493 0.002577 -0.002774 -0.015917 4.02768 0.73796 4.60302 -0.005313 -0.002835 -0.014716 13.72977 7.94215 4.60568 -0.006716 0.002893 -0.011368 9.57121 5.53309 4.60937 -0.013262 0.006369 -0.002526 8.19210 3.14153 4.60906 0.012121 -0.005738 -0.019154 6.79529 5.54204 4.63447 0.000024 -0.028717 0.004724 10.95530 3.13748 4.61202 -0.009020 -0.014321 -0.013664 8.18812 7.93915 4.60833 -0.000098 -0.005129 0.005379 1.25360 0.73688 4.60134 -0.009989 -0.025077 -0.005316 5.41659 7.91785 4.64725 -0.010638 0.000979 0.027395 9.57563 0.73962 4.60195 0.011075 -0.017522 -0.004403 6.81242 3.90516 6.90600 -0.001685 -0.041388 0.025743 5.41499 1.52161 6.90100 -0.004672 -0.033211 0.030319 4.01002 3.89481 6.86912 -0.034795 -0.032211 -0.017671 8.18497 1.52810 6.91194 0.009514 -0.013929 0.030174 5.39696 6.30461 6.94134 0.028724 -0.009284 -0.024220 15.10473 8.74648 6.89691 -0.010593 -0.008019 0.055138 13.69922 6.33308 6.87576 -0.022428 -0.014230 0.002611 12.33751 8.73429 6.89963 -0.006023 -0.000412 0.026617 2.64027 1.52466 6.89963 -0.022012 -0.028303 0.022125 12.33592 3.92559 6.90206 -0.017699 -0.005720 0.031687 10.95662 1.53037 6.90377 -0.005555 -0.003862 0.040804 9.57247 3.92533 6.93156 -0.003955 -0.005167 0.059158 9.57031 8.72740 6.89966 -0.009999 -0.010087 0.029710 8.19922 6.32560 6.91659 -0.002322 0.015253 -0.030918 6.80881 8.73837 6.90331 -0.001658 -0.010774 0.054426 10.95361 6.32721 6.90321 -0.023844 -0.000224 0.033361 8.79278 3.22428 9.23059 -0.037711 -0.066480 0.267468 8.33392 5.61016 9.06260 0.063706 0.206774 -0.313239 5.62101 5.13146 9.42536 0.067729 -0.007700 0.157525 5.41638 6.70352 9.49094 0.056585 0.156865 0.261996 8.37303 5.74370 10.06088 -0.182027 -0.230983 0.297001 5.05780 5.89747 9.08076 -0.030485 0.280552 -0.025729 8.80226 3.26508 10.24311 0.366823 -0.058516 -0.371828 6.48954 4.07975 10.29995 -0.101081 0.281368 -0.183101 7.84033 4.40907 10.81989 0.016851 -0.172909 0.109470 ----------------------------------------------------------------------------------- total drift: 0.000199 -0.000380 0.012229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7060786060 eV energy without entropy= -455.7059253878 energy(sigma->0) = -455.70602753 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.203 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.213 7.202 7.790 4 0.375 0.214 7.202 7.790 5 0.375 0.213 7.204 7.792 6 0.375 0.212 7.205 7.792 7 0.375 0.213 7.204 7.792 8 0.374 0.213 7.204 7.791 9 0.375 0.214 7.202 7.790 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.212 7.203 7.791 13 0.375 0.213 7.203 7.791 14 0.375 0.213 7.202 7.790 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.366 0.273 7.197 7.835 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.835 20 0.365 0.273 7.200 7.839 21 0.366 0.274 7.197 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.364 0.272 7.200 7.836 26 0.365 0.272 7.196 7.834 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.197 7.835 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.364 0.271 7.201 7.836 33 0.366 0.274 7.199 7.839 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.198 7.839 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.198 7.837 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 7.838 41 0.365 0.272 7.201 7.838 42 0.365 0.273 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.201 7.839 45 0.365 0.272 7.202 7.839 46 0.366 0.273 7.198 7.837 47 0.366 0.275 7.192 7.833 48 0.366 0.273 7.199 7.838 49 0.373 0.216 7.216 7.805 50 0.376 0.216 7.203 7.795 51 0.375 0.215 7.216 7.806 52 0.377 0.218 7.202 7.798 53 0.358 0.245 7.165 7.769 54 0.375 0.214 7.210 7.798 55 0.374 0.213 7.212 7.799 56 0.376 0.216 7.201 7.794 57 0.376 0.217 7.201 7.794 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.202 7.793 60 0.379 0.221 7.208 7.808 61 0.376 0.216 7.201 7.793 62 0.380 0.221 7.218 7.818 63 0.374 0.213 7.209 7.796 64 0.376 0.217 7.201 7.794 65 1.109 0.607 0.319 2.036 66 1.132 0.649 0.329 2.110 67 1.118 0.713 0.334 2.166 68 1.176 0.629 0.354 2.159 69 0.151 0.632 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.150 0.634 0.000 0.785 72 0.152 0.630 0.000 0.782 73 0.517 0.674 0.101 1.292 -------------------------------------------------- tot 29.34 21.45 462.29 513.08 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): 6163.977 User time (sec): 5040.277 System time (sec): 1123.699 Elapsed time (sec): 6168.806 Maximum memory used (kb): 218128. Average memory used (kb): N/A Minor page faults: 163517 Major page faults: 0 Voluntary context switches: 3355